Dissociative adsorption of a multifunctional compound on a semiconductor surface: a theoretical study of the adsorption of hydroxylamine on Ge(100).

PubMed

Park, Hyunkyung; Kim, Do Hwan

2018-06-06

The adsorption behavior of hydroxylamine on a Ge(100) surface was investigated using density functional theory (DFT) calculations. These calculations predicted that hydroxylamine, a multifunctional compound consisting of a hydroxyl group and an amine group, would initially become adsorbed through N-dative bonding, or alternatively through the hydroxyl group via O-H dissociative adsorption. An N-O dissociative reaction may also occur, mainly via N-dative molecular adsorption, and the N-O dissociative product was calculated to be the most stable of all the possible adsorption structures. The calculations furthermore indicated the formation of the N-O dissociative product from the N-dative structure to be nearly barrierless and the dissociated hydroxyl and amine groups to be bonded to two Ge atoms of adjacent Ge dimers. Simulated STM images suggested the change in electron density that would occur upon adsorption of hydroxylamine in various adsorption configurations, and specifically indicated the N-O dissociative product to have greater electron density around the amine groups, and the hydroxyl groups to mainly contribute electron density to the unoccupied electronic states.

The impact of yeast starter cultures on the microbial communities and volatile compounds in cocoa fermentation and the resulting sensory attributes of chocolate.

PubMed

Batista, Nádia Nara; Ramos, Cíntia Lacerda; Dias, Disney Ribeiro; Pinheiro, Ana Carla Marques; Schwan, Rosane Freitas

2016-02-01

Theobroma cacao seeds are the main raw material for chocolate production. During their fermentation, a succession of microorganisms are responsible for the physicochemical changes occurring in the pulp and inside the beans. The aim of this study was to investigate the effects of yeast inoculation (Saccharomyces cerevisiae UFLA CA11, Pichia kluivery CCMA0237, and Hanseniaspora uvarum CCMA0236) on the profile of the volatile compounds and microbial communities in cocoa fermentation. The resulting chocolate was also evaluated by temporal dominance of sensations (TDS) analyses. The dominant microorganisms during spontaneous fermentation were S. cerevisiae, H. uvarum, H. guilliermondii, Lactobacillus fermentum, Pediococcus sp., and Acetobacter pasteurianus. Similarly, S. cerevisiae, P. kluyveri, Candida sp., Pediococcus sp., and A. pasteurianus were the predominant microorganisms assessed by Denaturing Gradient Gel Electrophoresis (DGGE) in inoculated fermentation. Sixty-seven volatile compounds were detected and quantified by gas chromatography/mass spectrometry (GC/MS) at the end of fermentation and chocolates. The main group of volatile compound found after the inoculated and spontaneous fermentations was esters (41 and 39 %, respectively). In the chocolates, the main group was acids (73 and 44 % from the inoculated and spontaneous fermentations, respectively). The TDS analyses showed a dominance of bitter and cocoa attributes in both chocolates. However, in the inoculated chocolate, lingering fruity notes were more intense, while the chocolate produced by spontaneous fermentation was more astringent. Thus, the inoculation of yeast influenced the microbial profile, which likely affected the volatile compounds that affect sensory characteristics, resulting in chocolate with dominant bitter, cocoa, and fruity attributes.

A sequential extraction and hydrolysis approach to understand the chemical nature of soil water repellency

NASA Astrophysics Data System (ADS)

Mao, Jiefei; Dekker, Stefan C.; Nierop, Klaas G. J.

2014-05-01

Soil water repellency (SWR) biomarkers (SWR-biomarkers) are defined as hydrophobic organic compounds in soils causing SWR and originating from vegetation or microbes (Doerr et al., 2000). Free lipids and ester-bound biopolymers (cutins and suberins) are usually seen in the aliphatic part of soil organic matter (SOM) (Nierop, 1998). The method of sequential extraction can divide hydrophobic compounds into individual fractions with different characteristics. We aim to find out the SWR-biomarkers in soils within different fractions, investigate the effects of fractions on SWR and link them to their original sources. To extract free and ester-bound lipids from sandy soils, DCM (dichloromethane)/MeOH (methanol) and IPA(isopropanol)/NH3 were used in sequential steps. As a result, three fractions were obtained during these sequential experiments: a DCM/MeOH soluble fraction (D), a DCM-MeOH soluble (AS) fraction of IPA/NH3 extracts and its insoluble (AI) fraction. To date, research was limited to (organic) extractable fractions only. To investigate the DCM-MeOH insoluble part of IPA/NH3 extracts they were depolymerised by trans-methylation using BF3-MeOH. All fractions were analysed by gas chromatography-mass spectrometry. After DCM/MeOH extraction, water repellency of 80% of the soils studied increased while SWR of the other soils remained at the same level. Straight-chain fatty acids, alcohols and alkanes were the main compound groups in the D fractions. The distribution of fatty acids (C20-C32) and alcohols (C20-C32), both of which with an even-over-odd predominance suggest their source were higher plants, and so did the odd-over-even predominated alkanes. After extraction by IPA/NH3 , most soils became non-repellent. Both fatty acids (C16-C32) and alcohols (C16-C30) with an even-over-odd predominance were also found in the AS fractions, whereas no alkanes were detected. There were four main component groups identified in the AI fractions: fatty acids, alcohols, ω-hydroxy fatty acids and α,ω-dicarboxylic acids. Aside from fatty acids and alcohols, the latter two compound groups were considered as the main groups of monomers released from suberins. Therefore, suberin-derived compounds were most abundant in the AI fractions suggesting that plant roots could be the main source of AI fractions. We will present some of the relations between fractions/compounds and SWR to show that this approach may be an effective tool to improve our understanding of SWR mechanisms. We present relations between fractions/compounds from SOM with SWR to determine SWR-biomarkers. By assessing the origin of these biomarkers, we are able to understand how SWR is formed and in which circumstances they are mainly from leaves or roots (i.e. cutin or suberin). References: Doerr, S.H., Shakesby, R.A., Walsh, R.P.D., 2000. Soil water repellency: its causes, characteristics and hydro- geomorphological significance. Earth-Sci. Rev. 51, 33-65. Nierop, K.G.J., 1998. Origin of aliphatic compounds in a forest soil. Organic Geochemistry 29, 1009-1016.

Expanding frontiers in materials chemistry and physics with multiple anions.

PubMed

Kageyama, Hiroshi; Hayashi, Katsuro; Maeda, Kazuhiko; Attfield, J Paul; Hiroi, Zenji; Rondinelli, James M; Poeppelmeier, Kenneth R

2018-02-22

During the last century, inorganic oxide compounds laid foundations for materials synthesis, characterization, and technology translation by adding new functions into devices previously dominated by main-group element semiconductor compounds. Today, compounds with multiple anions beyond the single-oxide ion, such as oxyhalides and oxyhydrides, offer a new materials platform from which superior functionality may arise. Here we review the recent progress, status, and future prospects and challenges facing the development and deployment of mixed-anion compounds, focusing mainly on oxide-derived materials. We devote attention to the crucial roles that multiple anions play during synthesis, characterization, and in the physical properties of these materials. We discuss the opportunities enabled by recent advances in synthetic approaches for design of both local and overall structure, state-of-the-art characterization techniques to distinguish unique structural and chemical states, and chemical/physical properties emerging from the synergy of multiple anions for catalysis, energy conversion, and electronic materials.

Identification and biotransformation of aliphatic hydrocarbons during co-composting of sewage sludge-Date Palm waste using Pyrolysis-GC/MS technique.

PubMed

El Fels, Loubna; Lemee, Laurent; Ambles, André; Hafidi, Mohamed

2016-08-01

The behavior of aliphatic hydrocarbons during co-composting of sewage sludge activated with palm tree waste was studied for 6 months using Py-GC/MS. The main aliphatic compounds represented as doublet alkenes/alkanes can be classified into three groups. The first group consists of 11 alkenes (undecene, tridecene, pentadecene, hexadecene, heptadecene, octadecene, nonadecene, eicosene, uncosene, docosene, tricosene) and 15 alkanes (heptane, octane, nonane, decane, undecane, dodecane, tetradecane, pentadecane, heptadecane, octadecane, nonadecane, eicosane, uncosane, docosane, and tricosane), which remain stable during the co-composting process. The stability of these compounds is related to their recalcitrance behavior. The second group consists of five alkenes (heptene, octene, nonene, decene, dodecene) and tridecane as a single alkane that decreases during co-composting. The decrease in these compounds is the combined result of their metabolism and their conversion into other compounds. The third group is constituted with tetradecene and hexadecane that increase during composting, which could be explained by accumulation of these compounds, which are released by the partial breakdown of the substrate. As a result, these molecules are incorporated or adsorbed in the structure of humic substances.

Nitrite and nitroso compounds can serve as specific catalase inhibitors.

PubMed

Titov, Vladimir Yu; Osipov, Anatoly N

2017-03-01

We present evidence that nitrite and nitrosothiols, nitrosoamines and non-heme dinitrosyl iron complexes can reversibly inhibit catalase with equal effectiveness. Catalase activity was evaluated by the permanganatometric and calorimetric assays. This inhibition is not the result of chemical transformations of these compounds to a single inhibitor, as well as it is not the result of NO release from these substances (as NO traps have no effect on the extent of inhibition). It was found that chloride and bromide in concentration above 80 mM and thiocyanate in concentration above 20 μM enhance catalase inhibition by nitrite and the nitroso compounds more than 100 times. The inhibition degree in this case is comparable with that induced by azide. We propose that the direct catalase inhibitor is a positively charged NO-group. This group acquires a positive charge in the active center of enzyme by interaction of nitrite or nitroso compounds with some enzyme groups. Halides and thiocyanate protect the NO + group from hydration and thus increase its inhibition effect. It is probable that a comparatively low chloride concentration in many cells is the main factor to protect catalase from inhibition by nitrite and nitroso compounds.

Levoglucosan and Lipid Class Compounds in the Asian Dusts and Marine Aerosols Collected During the ACE-Asia Campaign

NASA Astrophysics Data System (ADS)

Kobayashi, M.; Simoneit, B. R.; Kawamura, K.; Mochida, M.; Lee, M.; Lee, G.; Huebert, B. J.

2002-12-01

In order to characterize organic aerosols in the Asian Pacific region, we collected filter samples at Gosan (formerly Kosan) and Sapporo sites as well as on mobile platforms (R.V. R.H. Brown and NCAR C-130) in the western North Pacific. The aerosol extracts were analyzed by capillary GC-MS employing a TMS derivatization technique. We identified over 100 organic compounds in the samples. They are categorized into seven different classes in terms of functional groups and sources. First, sugar-type compounds were detected in the aerosols, including levoglucosan, galactosan and mannosan, which are tracers for biomass burning. Second, a homologous series of fatty acids (C12-C30) and fatty alcohols (C12-C30) mainly from plant waxes and marine lipids were present. The third group includes dicarboxylic acids (>C3) and other atmospheric oxidation products. Although oxalic (C2) and malonic (C3) acids were not detected by this method, they are very abundant in the aerosols. The fourth group includes n-alkanes (C18-C35) which usually showed a strong odd/even predominance, suggesting an important contribution from higher plant waxes. The fifth includes polynuclear aromatic hydrocarbons (PAH) ranging from phenanthrene to coronene, all combustion products of petroleum and mainly coal. Saccharides were the sixth group and consisted mainly of a- and b- glucose, sucrose and its alditol, and minor amounts of xylitol, sorbitol and arabitol. These saccharides are tracers for soil dust. Phthalates were detected as the seventh class, with a dominance of dioctyl phthalate. The results suggest that organic aerosols originate primarily from (1) natural emissions of terrestrial plant wax and marine lipids, (2) smoke from biomass burning (mainly non-conifer fuels), (3) soil resuspension due to spring agricultural activity, (4) urban/industrial emissions from fossil fuel use (coal), and (5) secondary reaction products. These compounds are transported by the strong westerly winds and therefore secondary oxidation is also significant in Southeast Asia and the western North Pacific.

Evaluation of the correlation between concentration of volatile organic compounds and temperature of the exhaust gases in motor vehicles

NASA Astrophysics Data System (ADS)

Skrętowicz, Maria; Wróbel, Radosław; Andrych-Zalewska, Monika

2017-11-01

Volatile organic compounds (VOCs) are the group of organic compounds which are one of the most important air pollutants. One of the main sources of VOCs are combustion processes including fuel combustion is internal combustion engines. Volatile organic compounds are very dangerous pollution, because even in very low concentrations they have significant harmful effect on human health. A lot of that compounds are mutagenic and carcinogenic, in addition they could cause asthma, intoxication or allergy. The measurements of VOCs are quite problematic, because it is required using the specialist analytical apparatus, ex. chromatograph. However, not always it is need to measure the content of that compounds in engine exhaust with high precision and sometimes it is enough only to estimate the level of the concentration. Emission of the VOCs mainly depends on the combustion process in the engine and this determines the temperature of the exhaust gases. In this paper authors tried to determine if the correlation between temperature of exhaust gases and VOCs' concentration exist and is able to determine.

Identification of the related substances of tilmicosin by liquid chromatography/ion trap mass spectrometry.

PubMed

Stoev, Georgi; Nazarov, Valeri

2008-06-01

Structures of seven impurities of the veterinary drug tilmicosin have been elucidated by multiple fragmentation with ion trap tandem mass spectrometry. All related compounds possess the main lactone ring of tilmicosin. The differences in their structures are due to the hydroxyl, mycaminose, 3,5-dimethylpiperidine and mycinose groups connected to C(3), C(5), C(6), C(14) of the lactone ring, respectively. The following compounds of the impurity profile of tilmicosin were identified: B - tilmicosin with a hydroxyl group at C(3); C - tilmicosin without a methyl group at the N-atom connected to C(3) of the mycaminose ring; D - tilmicosin with a hydroxyl group at C(6) of the mycaminose ring; E - tilmicosin with a methoxy group at C(3), F - desmicosin; G - 20-dihydrodesmicosin; and H - tilmicosin without a mycaminose ring. Isomers of the compounds B, C, D, E and H were identified by their mass chromatograms and retention times. The concentrations of the impurities varied in the range of 0.1% to 2.9%.

A route to possible civil engineering materials: the case of high-pressure phases of lime

NASA Astrophysics Data System (ADS)

Bouibes, A.; Zaoui, A.

2015-07-01

Lime system has a chemical composition CaO, which is known as thermodynamically stable. The purpose here is to explore further possible phases under pressure, by means of variable-composition ab initio evolutionary algorithm. The present investigation shows surprisingly new stable compounds of lime. At ambient pressure we predict, in addition to CaO, CaO2 as new thermodynamically stable compound. The latter goes through two phases transition from C2/c space group structure to Pna21 at 1.5 GPa, and Pna21 space group structure to I4/mcm at 23.4 GPa. Under increasing pressure, further compounds such as CaO3 become the most stable and stabilize in P-421m space group structure above 65 GPa. For the necessary knowledge of the new predicted compounds, we have computed their mechanical and electronic properties in order to show and to explain the main reasons leading to the structural changes.

A route to possible civil engineering materials: the case of high-pressure phases of lime.

PubMed

Bouibes, A; Zaoui, A

2015-07-23

Lime system has a chemical composition CaO, which is known as thermodynamically stable. The purpose here is to explore further possible phases under pressure, by means of variable-composition ab initio evolutionary algorithm. The present investigation shows surprisingly new stable compounds of lime. At ambient pressure we predict, in addition to CaO, CaO2 as new thermodynamically stable compound. The latter goes through two phases transition from C2/c space group structure to Pna21 at 1.5 GPa, and Pna21 space group structure to I4/mcm at 23.4 GPa. Under increasing pressure, further compounds such as CaO3 become the most stable and stabilize in P-421m space group structure above 65 GPa. For the necessary knowledge of the new predicted compounds, we have computed their mechanical and electronic properties in order to show and to explain the main reasons leading to the structural changes.

Investigation of the interaction between benzaldehyde thiosemicarbazone compounds and xanthine oxidase

NASA Astrophysics Data System (ADS)

Li, Mengrong; Yu, Yanying; Liu, Jing; Chen, Zelu; Cao, Shuwen

2018-05-01

A series of substituted benzaldehyde thiosemicarbazide compounds (1-7) were synthesized as xanthine oxidase (XO) inhibitors, and the interactions between substituted benzaldehyde thiosemicarbazide compounds (1-7) and XO were studied by ultraviolet spectroscopy, fluorescence spectroscopy, and molecular docking. It was found that the hydrogen bond and hydrophobicity were the main interactions between substituted benzaldehyde thiosemicarbazide compounds and XO, and introducing sbnd OH at the para position of the benzene ring and a Ph- or Me-group at the amino terminal of compound 4 increased the modifier's inhibitory activity. The results suggest that the newly introduced benzene ring interacted with the hydrophobic cavity of XO by means of the π-π stacking force between the newly introduced benzene ring and the aromatic amino acid residues, such as the Phe residue, which greatly increased the modifier's inhibitory activity. We conclude that introducing the Ph-group at the amino terminal of compound 4 and the sbnd OH group at the para position of the benzene ring was a good route to obtain novel XO inhibitors. Fluorescence spectroscopy assisted by 8-anilino-1-naphthalenesulfonic acid fluorescence probing and molecular docking were helpful for achieving a preliminary and relatively clear understanding of the interactions between target compounds and XO, which deserve further study.

Synthesis of actinide nitrides, phosphides, sulfides and oxides

DOEpatents

Van Der Sluys, William G.; Burns, Carol J.; Smith, David C.

1992-01-01

A process of preparing an actinide compound of the formula An.sub.x Z.sub.y wherein An is an actinide metal atom selected from the group consisting of thorium, uranium, plutonium, neptunium, and americium, x is selected from the group consisting of one, two or three, Z is a main group element atom selected from the group consisting of nitrogen, phosphorus, oxygen and sulfur and y is selected from the group consisting of one, two, three or four, by admixing an actinide organometallic precursor wherein said actinide is selected from the group consisting of thorium, uranium, plutonium, neptunium, and americium, a suitable solvent and a protic Lewis base selected from the group consisting of ammonia, phosphine, hydrogen sulfide and water, at temperatures and for time sufficient to form an intermediate actinide complex, heating said intermediate actinide complex at temperatures and for time sufficient to form the actinide compound, and a process of depositing a thin film of such an actinide compound, e.g., uranium mononitride, by subliming an actinide organometallic precursor, e.g., a uranium amide precursor, in the presence of an effectgive amount of a protic Lewis base, e.g., ammonia, within a reactor at temperatures and for time sufficient to form a thin film of the actinide compound, are disclosed.

Fatty acid composition of intramuscular fat and odour-active compounds of lamb commercialized in northern Spain.

PubMed

Bravo-Lamas, Leire; Barron, Luis J R; Farmer, Linda; Aldai, Noelia

2018-05-01

Muscle fatty acid composition and odour-active compounds released during cooking were characterized in lamb chops (Longissimus thoracis et lumborum, n = 48) collected at retail level in northern Spain. Lamb samples were classified in two groups according to their 10 t/11 t-18:1 ratio: ≤1 (10 t-non-shifted, n = 21) and >1 (10 t-shifted, n = 27). Higher n-3 polyunsaturated fatty acid, vaccenic (11 t-18:1) and rumenic acid (9c,11 t-18:2), and iso-branched chain fatty acid contents were found in non-shifted lamb samples while n-6 polyunsaturated fatty acid, internal methyl-branched chain fatty acid, and 10 t-18:1 contents were greater in shifted samples. Regardless the fatty acid profile differences between lamb sample groups, odour-active compound profile was very similar and mostly affected by the cooking conditions. Overall, the main odour-active compounds of cooked lamb were described as "green", "meaty", "roasted", and "fatty" being methyl pyrazine, methional, dimethyl pyrazine, and dimethyl trisulphide the main odour-active compounds. Aldehydes and alcohols were the most abundant volatiles in all samples, and they were mostly originated from the oxidation of unsaturated fatty acids during cooking. Copyright © 2018 Elsevier Ltd. All rights reserved.

New beta-adrenergic agonists used illicitly as growth promoters in animal breeding: chemical and pharmacodynamic studies.

PubMed

Mazzanti, Gabriela; Daniele, Claudia; Boatto, Gianpiero; Manca, Giuliana; Brambilla, Gianfranco; Loizzo, Alberto

2003-05-03

Clenbuterol and beta-adrenergic receptor agonist drugs are illegally used as growth promoters in animal production. Pharmacologically active residues in edible tissues led to intoxication outbreaks in several countries. Pressure of official controls pulsed synthesis of new compounds to escape analytical procedures. We report two new compounds named 'A' and 'G4', found in feeding stuffs. Chemical structure was studied through nuclear magnetic resonance-imaging and infrared spectroscopy, and beta(1)- and beta(2)-adrenergic activity was evaluated on isolated guinea-pig atrium and trachea in comparison with clenbuterol. Both compounds share with clenbuterol an halogenated aromatic ring with a primary amino group. Main modifications consisted of substitution of secondary amino group with an alkyl chain in compound A and substitution of the ter-butyl group with a benzene ring in compound G4. In guinea-pig trachea these compounds showed myorelaxant potency lower than clenbuterol (EC(50) was 43.8 nM for clenbuterol, 11700 nM for compound A, 2140 nM for G4). On the contrary, in the guinea-pig atrium (heart-beat rate stimulant effect) the compounds were more potent than clenbuterol (EC(50) was 15.2 nM for clenbuterol, 3.4 nM for compound A, 2.8 nM for G4). These pharmacodynamic properties, and stronger lipophilic properties shown by the two compounds may result in increased cardiovascular risk for consumers of illicitly treated animals.

Monosaccharides as Scaffolds for the Synthesis of Novel Compounds

NASA Astrophysics Data System (ADS)

Murphy, Paul V.; Velasco-Torrijos, Trinidad

This chapter focuses on monosaccharides and scaffolds their derivatives as scaffolds for the synthesis of primarily bioactive compounds. Such carbohydrate derivatives have been designed to modulate mainly protein-protein and peptide-protein interactions although modulators of carbohydrate-protein and carbohydrate-nucleic acid interactions have also been of interest. The multiple hydroxyl groups that are present on saccharides have made pyranose, furanose and iminosugars ideal templates or scaffolds to which recognition or pharmacophoric groups can be grafted to generate novel compounds for medicinal chemistry. The synthesis of compounds for evaluations require strategies for regioselective reactions of saccharide hydroxyl groups and use of orthogonally stable protecting groups. Syntheses have been carried out on the solid phase and in solution. Also the use of uronic acids, amino sugars and sugar amino acids has facilitated the synthesis of peptidomimetics and prospecting libraries as they enable, through presence of amino or carboxylic acid groups, chemoselective approaches to be employed in solution and on solid phase. Sugar amino acids are readily incorporated, as peptide isosteres, to generate sugar-peptide hybrids or for the synthesis of novel carbopeptoids . The synthesis of new cyclic compounds, derived in part from saccharides, and their application as scaffolds is an emerging area and recent examples include spirocyclic compounds, benzodiazepine-saccharide hybrids and macrolide-saccharide hybrids. Potent bioactive saccharide derivatives have been identified that include enzyme inhibitors , somatostatin receptor ligands, integrin ligands, anti-viral compounds, shiga toxin inhibitors and cell growth inhibitors. Some saccharide derivatives have demonstrated improved cellular permeability when compared with peptides and are in clinical trials.

Characterization of volatile profile from ten different varieties of Chinese jujubes by HS-SPME/GC-MS coupled with E-nose.

PubMed

Chen, Qinqin; Song, Jianxin; Bi, Jinfeng; Meng, Xianjun; Wu, Xinye

2018-03-01

Volatile profile of ten different varieties of fresh jujubes was characterized by HS-SPME/GC-MS (headspace solid phase micro-extraction combined with gas chromatography-mass spectrometry) and E-nose (electronic nose). GC-MS results showed that a total of 51 aroma compounds were identified in jujubes, hexanoic acid, hexanal, (E)-2-hexenal, (Z)-2-heptenal, benzaldehyde and (E)-2-nonenal were the main aroma components with contributions that over 70%. Differentiation of jujube varieties was conducted by cluster analysis of GC-MS data and principal component analysis & linear discriminant analysis of E-nose data. Both results showed that jujubes could be mainly divided into two groups: group A (JZ, PDDZ, JSXZ and LWZZ) and group B (BZ, YZ, MZ, XZ and DZ). There were significant differences in contents of alcohols, acids and aromatic compounds between group A and B. GC-MS coupled with E-nose could be a fast and accurate method to identify the general flavor difference in different varieties of jujubes. Copyright © 2017 Elsevier Ltd. All rights reserved.

[Mechanism of Tongsaimai tablet for atherosclerosis based on network pharmacology].

PubMed

Li, Na; Zhang, Xin-Zhuang; Wang, Yan-Ru; Cao, Liang; Ding, Gang; Wang, Zhen-Zhong; Xiao, Wei; Xu, Xiao-Jie

2016-05-01

Network pharmacology method was adopted in this study to explore the active compounds and mechanism of Tongsaimai tablets for atherosclerosis. In molecular docking and molecular-target protein network analysis, 97 molecules in Tongsaimai tablets showed good interaction with the atherosclerosis-related target protein (docking score ≥ 7), and 37 molecules of them could act on more than 2 targets (≥ 2) with higher betweenness, suggesting that these 37 molecules might be the main active compounds group in Tongsaimai tablets for atherosclerosis treatment. Furthermore, the predicted active compounds contained more flavonoids and saponins, reminding more attention should be paid on flavonoids and saponins in study of effective compounds and quality standards of Tongsaimai tablets. Targets network analysis showed that, the active compounds of Tongsaimai tablets could regulate inflammation, stabilize plaque, protect vascular endothelial cell, regulate blood lipid and inhibit blood coagulation through acting on the main 22 target proteins, such as Toll-like receptors (TLR1, TLR2), matrix metalloproteinase (MMP1, MMP2, MMP3, MMP9), angiotensin converting enzyme (ACE), leukotriene A4 hydrolase (LTA4-H), 5-lipoxidase (5-LOX), peroxisome proliferators-activated receptors (PPARα, PPARγ). These active compounds can participate in regulating different pathologic stages of atherosclerosis and thus treat atherosclerosis finally. This study revealed the main active compounds and possible mechanism of Tongsaimai tablets for treatment of atherosclerosis and meanwhile, verified the characteristics of multi-components, multi-targets and integral regulation for Tongsaimai tablets, providing theoretical references for the following systematic laboratory experiments on effective compounds and action mechanism of Tongsaimai Tablet. Copyright© by the Chinese Pharmaceutical Association.

Effect of sedative drugs with vitamin B6 combined with other B vitamins in the anti stress of captive amur tiger.

PubMed

Zhenglei, Qiao; Jianzhang, Ma

2018-05-01

In order to reduce the stress response of animals in animal transportation, it is often used to feed the animals with sedative drugs combined with compound vitamin B. In this article, we will randomly divide 16 amur tiger into the control group and the experimental group. The drug intervention is carried out in the experimental group. The sedative is mainly dexmedetomidine, combined with compound vitamin B, while control group did not feed the drug. The urine of two groups of individuals was collected before and after transportation and the cortisol content in urine was determined by radioimmunoassay as an indication of stress. Finally, referring to the changes of cortisol level in amur tiger, we analyzed the effect of vitamin B6 combined with sedative drugs on the anti stress effect of amur tiger. The results showed that the cortisol level in the control group was significantly different (P < 0.05), but there was no significant difference in the cortisol level in the experimental group (P > 0.05). This kind of veterinary medicine which is mainly composed of sedative dexmedetomidine and vitamin B6 is obviously helpful for reducing the stress of the Amur tiger in transferred transportation.

Frustration across the periodic table: heterolytic cleavage of dihydrogen by metal complexes.

PubMed

Bullock, R Morris; Chambers, Geoffrey M

2017-08-28

This perspective examines frustrated Lewis pairs (FLPs) in the context of heterolytic cleavage of H 2 by transition metal complexes, with an emphasis on molecular complexes bearing an intramolecular Lewis base. FLPs have traditionally been associated with main group compounds, yet many reactions of transition metal complexes support a broader classification of FLPs that includes certain types of transition metal complexes with reactivity resembling main group-based FLPs. This article surveys transition metal complexes that heterolytically cleave H 2 , which vary in the degree that the Lewis pairs within these systems interact. Many of the examples include complexes bearing a pendant amine functioning as the base with the metal functioning as the hydride acceptor. Consideration of transition metal compounds in the context of FLPs can inspire new innovations and improvements in transition metal catalysis.This article is part of the themed issue 'Frustrated Lewis pair chemistry'. © 2017 The Author(s).

Photooxidation products of polycyclic aromatic compounds containing sulfur.

PubMed

Bobinger, Stefan; Andersson, Jan T

2009-11-01

Photooxidation of crude oil components is an important process that removes pollutants from the environment. Polycyclic aromatic compounds (PACs) are known to be toxic to many life forms, but little is known about their photooxidation products in the aqueous phase. We here identify a large number of photoproducts from 11 benzothiophenes, a polycyclic aromatic sulfur heterocycle that is a major representative of PACs in crude oil. The investigated compounds contain two to four methyl groups and an ethyl or an n-octyl group. In water, the products arise through oxidation of alkyl side chains to aldehydes and carboxylic acids or through an opening in one of the aromatic rings. The product analysis was performed using gas chromatography with mass spectrometric or atomic emission detection. The main product is always a sulfobenzoic acid, which strongly lowers the pH of the solution. With long alkyl substituents, surfactants are formed, which may possess solubilizing properties in water. The larger the number of alkyl groups, the faster is the photooxidation. Several of the identified acidic compounds were also found when whole crude oil was photooxidized, showing that simulation with individual compounds reflects the situation in whole crude.

Essential oil composition of Dracocephalum kotschyi Boiss. from Iran.

PubMed

Sonboli, Ali; Mirzania, Foroogh; Gholipour, Abbas

2018-06-06

Dracocephalum kotschyi is one of the medicinal and fragrant herbs that can be found in natural locations of mountainous areas. In this investigation the hydrodistilled essential oils obtained from aerial parts of two populations of D. kotschyi collected from Siahbisheh and Baladeh were analysed by capillary GC-FID and GC-MS. Essential oil analysis led to the identification of 48 compounds that represented 85.9 and 90.0% of the total oil compositions, respectively. As the major group of compounds, oxygenated monoterpens comprised 45.5 and 57.4% in the essential oils of compounds as the main group in the essential oils of Siahbisheh and Baladeh samples, respectively. Disagreement in the major contents of the essential oils of these two samples may be ascribed to differences in the ecological, climatic and genetically factors.

Characterization of Volatile Compounds of Eleven Achillea Species from Turkey and Biological Activities of Essential Oil and Methanol Extract of A. hamzaoglui Arabacı & Budak.

PubMed

Turkmenoglu, Fatma Pinar; Agar, Osman Tuncay; Akaydin, Galip; Hayran, Mutlu; Demirci, Betul

2015-06-22

According to distribution of genus Achillea, two main centers of diversity occur in S.E. Europe and S.W. Asia. Diversified essential oil compositions from Balkan Peninsula have been numerously reported. However, report on essential oils of Achillea species growing in Turkey, which is one of the main centers of diversity, is very limited. This paper represents the chemical compositions of the essential oils obtained by hydrodistillation from the aerial parts of eleven Achillea species, identified simultaneously by gas chromatography and gas chromatography-mass spectrometry. The main components were found to be 1,8-cineole, p-cymene, viridiflorol, nonacosane, α-bisabolol, caryophyllene oxide, α-bisabolon oxide A, β-eudesmol, 15-hexadecanolide and camphor. The chemical principal component analysis based on thirty compounds identified three species groups and a subgroup, where each group constituted a chemotype. This is the first report on the chemical composition of A. hamzaoglui essential oil; as well as the antioxidant and antimicrobial evaluation of its essential oil and methanolic extract.

Identification of Active Compounds in the Root of Merung (Coptosapelta tomentosa Valeton K. Heyne)

NASA Astrophysics Data System (ADS)

Fitriyana

2018-04-01

The roots of Merung (Coptosapelta tomentosa Valeton K. Heyne) are a group of shrubs usually found on the margins of secondary dryland forest. Empirically, local people have been using the roots of Merung for medical treatment. However, some researches show that the plant extract is used as a poisonous material applied on the tip of the arrow (dart). Based on the online literature study, there are less than 5 articles that provide information about the active compound of this root extract. This study aimed to give additional information more deeply about the content of active compound of Merung root extract in three fractions, n-hexane (nonpolar), ethyl acetate (semi polar) and methanol (polar). The extract was then analysed using Gas Chromatography-Mass Spectrometry (GC-MS). GC-MS analysis of root extract in n-hexane showed there were 56 compounds, with the main compound being decanoic acid, methyl ester (peak 5, 10.13%), 11-Octadecenoic acid, methyl ester (peak 15, 10.43%) and 1H-Pyrazole, 3- (4-chlorophenyl) -4, 5-dihydro-1-phenyl (peak 43, 11.25%). Extracts in ethyl acetate fraction obtained 81 compounds. The largest component is Benzoic acid (peak 19, 22.40%), whereas in methanol there are 38 compounds, of which the main component is 2-Furancarboxaldehyde, 5-(hydroxyl methyl) (peak 29, 30.46%).

Comparing the VOC emissions between air-dried and heat-treated Scots pine wood

NASA Astrophysics Data System (ADS)

Manninen, Anne-Marja; Pasanen, Pertti; Holopainen, Jarmo K.

The emissions of volatile organic compounds (VOCs) from air-dried Scots pine wood and from heat-treated Scots pine wood were compared with GC-MS analysis. Air-dried wood blocks released about 8 times more total VOCs than heat-treated (24 h at 230°C) ones. Terpenes were clearly the main compound group in the air-dried wood samples, whereas aldehydes and carboxylic acids and their esters dominated in the heat-treated wood samples. Only 14 compounds out of 41 identified individual compounds were found in both wood samples indicating considerable changes in VOC emission profile during heat-treatment process. Of individual compounds α-pinene, 3-carene and hexanal were the most abundant ones in the air-dried wood. By contrast, in the heat-treated wood 2-furancarboxaldehyde, acetic acid and 2-propanone were the major compounds of VOC emission. Current emission results reveal that significant chemical changes have occurred, and volatile monoterpenes and other low-molecular-weight compounds have evaporated from the wood during the heat-treatment process when compared to air-dried wood. Major chemical changes detected in VOC emissions are explained by the thermal degradation and oxidation of main constituents in wood. The results suggest that if heat-treated wood is used in interior carpentry, emissions of monoterpenes are reduced compared to air-dried wood, but some irritating compounds might be released into indoor air.

High field FT-ICR mass spectrometry for molecular characterization of snow board from Moscow regions.

PubMed

Mazur, Dmitry M; Harir, Mourad; Schmitt-Kopplin, Philippe; Polyakova, Olga V; Lebedev, Albert T

2016-07-01

High field Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry analysis of eight snow samples from Moscow city allowed us to identify more than 2000 various elemental compositions corresponding to regional air pollutants. The hierarchical cluster analysis (HCA) of the data showed good concordance of three main groups of samples with the main wind directions. The North-West group (A1) is represented by several homologous CHOS series of aliphatic organic aerosols. They may form as a result of enhanced photochemical reactions including oxidation of hydrocarbons with sulfonations due to higher amount of SO2 emissions in the atmosphere in this region. Group A2, corresponding to the South-East part of Moscow, contains large amount of oxidized hydrocarbons of different sources that may form during oxidation in atmosphere. These hydrocarbons appear correlated to emissions from traffic, neighboring oil refinery, and power plants. Another family of compounds specific for this region involves CHNO substances formed during oxidation processes including NOx and NO3 radical since emissions of NOx are higher in this part of the city. Group A3 is rich in CHO type of compounds with high H/C and low O/C ratios, which is characteristic of oxidized hydrocarbon-like organic aerosol. CHNO types of compounds in A3 group are probably nitro derivatives of condensed hydrocarbons such as PAH. This non-targeted profiling revealed site specific distribution of pollutants and gives a chance to develop new strategies in air quality control and further studies of Moscow environment. Copyright © 2016 Elsevier B.V. All rights reserved.

Transglycosylation reactions, a main mechanism of phenolics incorporation in coffee melanoidins: Inhibition by Maillard reaction.

PubMed

Moreira, Ana S P; Nunes, Fernando M; Simões, Cristiana; Maciel, Elisabete; Domingues, Pedro; Domingues, M Rosário M; Coimbra, Manuel A

2017-07-15

Under roasting conditions, polysaccharides depolymerize and also are able to polymerize, forming new polymers through non-enzymatic transglycosylation reactions (TGRs). TGRs can also occur between carbohydrates and aglycones, such as the phenolic compounds present in daily consumed foods like coffee. In this study, glycosidically-linked phenolic compounds were quantified in coffee melanoidins, the polymeric nitrogenous brown-colored compounds formed during roasting, defined as end-products of Maillard reaction. One third of the phenolics present were in glycosidically-linked form. In addition, the roasting of solid-state mixtures mimicking coffee beans composition allowed the conclusion that proteins play a regulatory role in TGRs extension and, consequently, modulate melanoidins composition. Overall, the results obtained showed that TGRs are a main mechanism of phenolics incorporation in melanoidins and are inhibited by amino groups through Maillard reaction. Copyright © 2017 Elsevier Ltd. All rights reserved.

In-tube extraction for the determination of the main volatile compounds in Physalis peruviana L.

PubMed

Kupska, Magdalena; Jeleń, Henryk H

2017-01-01

An analytical procedure based on in-tube extraction followed by gas chromatography with mass spectrometry has been developed for the analysis of 24 of the main volatile components in cape gooseberry (Physalis peruviana L.) samples. According to their chemical structure, the compounds were organized into different groups: one hydrocarbon, one aldehyde, four alcohols, four esters, and 14 monoterpenes. By single-factor experiments, incubation temperature, incubation time, extraction volume, extraction strokes, extraction speed, desorption temperature, and desorption speed were determined as 60°C, 20 min, 1000 μL, 20, 50:50 μL/s, 280°C, 100 μL/s, respectively. Quantitative analysis using authentic standards and external calibration curves was performed. The limit of detection and limit of quantification for the analytical procedure were calculated. Results shown the benzaldehyde, ethyl butanoate, 2-methyl-1-butanol, 1-hexanol, 1-butanol, α-terpineol, and terpinen-4-ol were the most abundant volatile compounds in analyzed fruits (68.6-585 μg/kg). The obtained data may contribute to qualify cape gooseberry to the group of superfruits and, therefore, increase its popularity. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Two-photon absorption in diazobenzene compounds

NASA Astrophysics Data System (ADS)

Andrade, A. A.; Yamaki, S. B.; Misoguti, L.; Zilio, S. C.; Atvars, Teresa D. Z.; Oliveira, O. N.; Mendonça, C. R.

2004-12-01

An investigation is made into molecular design strategies to enhance the two-photon absorption (2PA) of organic materials by measuring the 2PA cross-section of diazoaromatic compounds with the femtosecond pulses Z-scan technique at 775 nm. These diazo dyes exhibit a moderate 2PA cross-section, of the order of 300 GM, comparable to those of regular azoaromatic compounds. The increase in the π-electron bridge in the diazoaromatic compounds does not bring, therefore, substantial increase to the measured 2PA intensities, while the main factor to enhance the 2PA cross-section is the presence of charge donor and acceptor groups. It is concluded that current molecular design strategies are unlikely to produce azoaromatic compounds that are useful for applications requiring very high 2PA coefficients.

Ionization of EPA Contaminants in Direct and Dopant-Assisted Atmospheric Pressure Photoionization and Atmospheric Pressure Laser Ionization

NASA Astrophysics Data System (ADS)

Kauppila, Tiina J.; Kersten, Hendrik; Benter, Thorsten

2015-06-01

Seventy-seven EPA priority environmental pollutants were analyzed using gas chromatography-mass spectrometry (GC-MS) equipped with an optimized atmospheric pressure photoionization (APPI) and an atmospheric pressure laser ionization (APLI) interface with and without dopants. The analyzed compounds included e.g., polycyclic aromatic hydrocarbons (PAHs), nitro compounds, halogenated compounds, aromatic compounds with phenolic, acidic, alcohol, and amino groups, phthalate and adipatic esters, and aliphatic ethers. Toluene, anisole, chlorobenzene, and acetone were tested as dopants. The widest range of analytes was ionized using direct APPI (66/77 compounds). The introduction of dopants decreased the amount of compounds ionized in APPI (e.g., 54/77 with toluene), but in many cases the ionization efficiency increased. While in direct APPI the formation of molecular ions via photoionization was the main ionization reaction, dopant-assisted (DA) APPI promoted ionization reactions, such as charge exchange and proton transfer. Direct APLI ionized a much smaller amount of compounds than APPI (41/77 compounds), showing selectivity towards compounds with low ionization energies (IEs) and long-lived resonantly excited intermediate states. DA-APLI, however, was able to ionize a higher amount of compounds (e.g. 51/77 with toluene), as the ionization took place entirely through dopant-assisted ion/molecule reactions similar to those in DA-APPI. Best ionization efficiency in APPI and APLI (both direct and DA) was obtained for PAHs and aromatics with O- and N-functionalities, whereas nitro compounds and aliphatic ethers were the most difficult to ionize. Halogenated aromatics and esters were (mainly) ionized in APPI, but not in APLI.

Effects of dissolved organic matter (DOM) sources and nature of solid extraction sorbent on recoverable DOM composition: Implication into potential lability of different compound groups.

PubMed

Chen, Meilian; Kim, Sunghwan; Park, Jae-Eun; Kim, Hyun Sik; Hur, Jin

2016-07-01

Noting the source-dependent properties of dissolved organic matter (DOM), this study explored the recoverable compounds by solid phase extraction (SPE) of two common sorbents (C18 and PPL) eluted with methanol solvent for contrasting DOM sources via fluorescence excitation-emission matrix coupled with parallel factor analysis (EEM-PARAFAC) and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). Fresh algae and leaf litter extracts DOM, one riverine DOM, and one upstream lacustrine DOM were selected for the comparison. C18 sorbent was generally found to extract more diverse molecular formula, relatively higher molecular weight, and more heteroatomic DOM compounds within the studied mass range than PPL sorbent except for the leaf litter extract. Even with the same sorbent, the main molecular features of the two end member DOM were distributed on different sides of the axes of a multivariate ordination, indicating the source-dependent characteristics of the recoverable compounds by the sorbents. In addition, further examination of the molecular formula uniquely present in the two end members and the upstream lake DOM suggested that proteinaceous, tannin-like, and heteroatomic DOM constituents might be potential compound groups which are labile and easily degraded during their mobilization into downstream watershed. This study provides new insights into the sorbent selectivity of DOM from diverse sources and potential lability of various compound groups.

Comparative study of anthocyanin and volatile compounds content of four varieties of Mexican roselle (Hibiscus sabdariffa L.) by multivariable analysis.

PubMed

Camelo-Méndez, G A; Ragazzo-Sánchez, J A; Jiménez-Aparicio, A R; Vanegas-Espinoza, P E; Paredes-López, O; Del Villar-Martínez, A A

2013-09-01

Anthocyanins are a group of water-soluble pigments that provide red, purple or blue color to the leaves, flowers, and fruits. In addition, benefits have been attributed to hypertension and cardiovascular diseases. This study compared the content of total anthocyanins and volatile compounds in aqueous and ethanolic extracts of four varieties of Mexican roselle, with different levels of pigmentation. The multivariable analysis of categorical data demonstrated that ethanol was the best solvent for the extraction of both anthocyanins and volatile compounds. The concentration of anthocyanin in pigmented varieties ranged from 17.3 to 32.2 mg of cyanidin 3-glucoside/g dry weight, while volatile compounds analysis showed that geraniol was the main compound in extracts from the four varieties. The principal component analysis (PCA) allowed description of results with 77.38% of variance establishing a clear grouping for each variety in addition to similarities among some of these varieties. These results were validated by the confusion matrix obtained in the classification by the factorial discriminate analysis (FDA); it can be useful for roselle varieties classification. Small differences in anthocyanin and volatile compounds content could be detected, and it may be of interest for the food industry in order to classify a new individual into one of several groups using different variables at once.

Nitroaromatic Compounds, from Synthesis to Biodegradation

PubMed Central

Ju, Kou-San; Parales, Rebecca E.

2010-01-01

Summary: Nitroaromatic compounds are relatively rare in nature and have been introduced into the environment mainly by human activities. This important class of industrial chemicals is widely used in the synthesis of many diverse products, including dyes, polymers, pesticides, and explosives. Unfortunately, their extensive use has led to environmental contamination of soil and groundwater. The nitro group, which provides chemical and functional diversity in these molecules, also contributes to the recalcitrance of these compounds to biodegradation. The electron-withdrawing nature of the nitro group, in concert with the stability of the benzene ring, makes nitroaromatic compounds resistant to oxidative degradation. Recalcitrance is further compounded by their acute toxicity, mutagenicity, and easy reduction into carcinogenic aromatic amines. Nitroaromatic compounds are hazardous to human health and are registered on the U.S. Environmental Protection Agency's list of priority pollutants for environmental remediation. Although the majority of these compounds are synthetic in nature, microorganisms in contaminated environments have rapidly adapted to their presence by evolving new biodegradation pathways that take advantage of them as sources of carbon, nitrogen, and energy. This review provides an overview of the synthesis of both man-made and biogenic nitroaromatic compounds, the bacteria that have been identified to grow on and completely mineralize nitroaromatic compounds, and the pathways that are present in these strains. The possible evolutionary origins of the newly evolved pathways are also discussed. PMID:20508249

Detection of “masked” trichothecenes by immunoassay

USDA-ARS?s Scientific Manuscript database

Plants, animals, and microbes can metabolize toxic compounds oftentimes adding polar groups such as sulfates or sugars. Generally such metabolism is considered detoxification, because it may make the toxin more easily excreted or prevent it from interacting with its main target site. Such metabolite...

THDP17 Decreases Ammonia Production through Glutaminase Inhibition. A New Drug for Hepatic Encephalopathy Therapy

PubMed Central

Carbonero-Aguilar, Pilar; Vega-Pérez, José M.; Iglesias-Guerra, Fernando; Periñán, Ignacio; Miñano, Francisco J.; Bautista, Juan; Romero-Gómez, Manuel

2014-01-01

Ammonia production is implicated in the pathogenesis of hepatic encephalopathy (HE), being intestinal glutaminase activity the main source for ammonia. Management of ammonia formation can be effective in HE treatment by lowering intestinal ammonia production. The use of glutaminase inhibitors represents one way to achieve this goal. In this work, we have performed a search for specific inhibitors that could decrease glutaminase activity by screening two different groups of compounds: i) a group integrated by a diverse, highly pure small molecule compounds derived from thiourea ranging from 200 to 800 Daltons; and ii) a group integrated by commonly use compounds in the treatment of HE. Results shown that THDP-17 (10 µM), a thiourea derivate product, could inhibit the intestinal glutaminase activity (57.4±6.7%). Inhibitory effect was tissue dependent, ranging from 40±5.5% to 80±7.8% in an uncompetitive manner, showing Vmax and Km values of 384.62 µmol min−1, 13.62 mM with THDP-17 10 µM, respectively. This compound also decreased the glutaminase activity in Caco-2 cell cultures, showing a reduction of ammonia and glutamate production, compared to control cultures. Therefore, the THDP-17 compound could be a good candidate for HE management, by lowering ammonia production. PMID:25329718

Chemical Composition and Crystal Morphology of Epicuticular Wax in Mature Fruits of 35 Pear (Pyrus spp.) Cultivars

PubMed Central

Wu, Xiao; Yin, Hao; Shi, Zebin; Chen, Yangyang; Qi, Kaijie; Qiao, Xin; Wang, Guoming; Cao, Peng; Zhang, Shaoling

2018-01-01

An evaluation of fruit wax components will provide us with valuable information for pear breeding and enhancing fruit quality. Here, we dissected the epicuticular wax concentration, composition and structure of mature fruits from 35 pear cultivars belonging to five different species and hybrid interspecies. A total of 146 epicuticular wax compounds were detected, and the wax composition and concentration varied dramatically among species, with the highest level of 1.53 mg/cm2 in Pyrus communis and the lowest level of 0.62 mg/cm2 in Pyrus pyrifolia. Field emission scanning electron microscopy (FESEM) analysis showed amorphous structures of the epicuticular wax crystals of different pear cultivars. Cluster analysis revealed that the Pyrus bretschneideri cultivars were grouped much closer to Pyrus pyrifolia and Pyrus ussuriensis, and the Pyrus sinkiangensis cultivars were clustered into a distant group. Based on the principal component analysis (PCA), the cultivars could be divided into three groups and five groups according to seven main classes of epicuticular wax compounds and 146 wax compounds, respectively. PMID:29875784

Tissue-Specific, Development-Dependent Phenolic Compounds Accumulation Profile and Gene Expression Pattern in Tea Plant [Camellia sinensis

PubMed Central

Li, Weiwei; Zhao, Lei; Meng, Fei; Wang, Yunsheng; Tan, Huarong; Yang, Hua; Wei, Chaoling; Wan, Xiaochun; Gao, Liping; Xia, Tao

2013-01-01

Phenolic compounds in tea plant [Camellia sinensis (L.)] play a crucial role in dominating tea flavor and possess a number of key pharmacological benefits on human health. The present research aimed to study the profile of tissue-specific, development-dependent accumulation pattern of phenolic compounds in tea plant. A total of 50 phenolic compounds were identified qualitatively using liquid chromatography in tandem mass spectrometry technology. Of which 29 phenolic compounds were quantified based on their fragmentation behaviors. Most of the phenolic compounds were higher in the younger leaves than that in the stem and root, whereas the total amount of proanthocyanidins were unexpectedly higher in the root. The expression patterns of 63 structural and regulator genes involved in the shikimic acid, phenylpropanoid, and flavonoid pathways were analyzed by quantitative real-time polymerase chain reaction and cluster analysis. Based on the similarity of their expression patterns, the genes were classified into two main groups: C1 and C2; and the genes in group C1 had high relative expression level in the root or low in the bud and leaves. The expression patterns of genes in C2-2-1 and C2-2-2-1 groups were probably responsible for the development-dependent accumulation of phenolic compounds in the leaves. Enzymatic analysis suggested that the accumulation of catechins was influenced simultaneously by catabolism and anabolism. Further research is recommended to know the expression patterns of various genes and the reason for the variation in contents of different compounds in different growth stages and also in different organs. PMID:23646127

The content of polyphenolic compounds in cocoa beans (Theobroma cacao L.), depending on variety, growing region, and processing operations: a review.

PubMed

Oracz, Joanna; Zyzelewicz, Dorota; Nebesny, Ewa

2015-01-01

Polyphenols form the largest group of compounds among natural antioxidants, which largely affect the overall antioxidant and anti-free radical activity of cocoa beans. The qualitative and quantitative composition of individual fractions of polyphenolic compounds, even within one species, is very diverse and depends on many factors, mainly on the area of cocoa trees cultivation, bean maturity, climatic conditions during growth, and the harvest season and storage time after harvest. Thermal processing of cocoa beans and cocoa derivative products at relatively high temperatures may in addition to favorable physicochemical, microbiological, and organoleptic changes result in a decrease of polyphenols concentration. Technological processing of cocoa beans negatively affects the content of polyphenolic compounds.

Identification of Aroma Compounds of Lamiaceae Species in Turkey Using the Purge and Trap Technique

PubMed Central

Sonmezdag, Ahmet Salih; Kelebek, Hasim; Selli, Serkan

2017-01-01

The present research was planned to characterize the aroma composition of important members of the Lamiaceae family such as Salvia officinalis, Lavandula angustifolia and Mentha asiatica. Aroma components of the S. officinalis, L. angustifolia and M. asiatica were extracted with the purge and trap technique with dichloromethane and analyzed with the gas chromatography–mass spectrometry (GC–MS) technique. A total of 23, 33 and 33 aroma compounds were detected in Salvia officinalis, Lavandula angustifolia and Mentha asiatica, respectively including, acids, alcohols, aldehydes, esters, hydrocarbons and terpenes. Terpene compounds were both qualitatively and quantitatively the major chemical group among the identified aroma compounds, followed by esters. The main terpene compounds were 1,8-cineole, sabinene and linalool in Salvia officinalis, Lavandula angustifolia and Mentha asiatica, respectively. Among esters, linalyl acetate was the only and most important ester compound which was detected in all samples. PMID:28231089

Identification of Aroma Compounds of Lamiaceae Species in Turkey Using the Purge and Trap Technique.

PubMed

Sonmezdag, Ahmet Salih; Kelebek, Hasim; Selli, Serkan

2017-02-08

The present research was planned to characterize the aroma composition of important members of the Lamiaceae family such as Salvia officinalis , Lavandula angustifolia and Mentha asiatica . Aroma components of the S. officinalis , L. angustifolia and M. asiatica were extracted with the purge and trap technique with dichloromethane and analyzed with the gas chromatography-mass spectrometry (GC-MS) technique. A total of 23, 33 and 33 aroma compounds were detected in Salvia officinalis , Lavandula angustifolia and Mentha asiatica , respectively including, acids, alcohols, aldehydes, esters, hydrocarbons and terpenes. Terpene compounds were both qualitatively and quantitatively the major chemical group among the identified aroma compounds, followed by esters. The main terpene compounds were 1,8-cineole, sabinene and linalool in Salvia officinalis , Lavandula angustifolia and Mentha asiatica , respectively. Among esters, linalyl acetate was the only and most important ester compound which was detected in all samples.

New perspectives for "non-classical" molecules: heavy [1.1.1]propellanes of group 14.

PubMed

Nied, Dominik; Breher, Frank

2011-07-01

Heavy analogues of hydrocarbons intrigue chemists for a number of reasons, not least because they are often fundamentally different from their carbon counterparts and have remained a challenge for both experimentalists and theoreticians for a long time. The appealing properties of [1.1.1]propellanes of group 14 consisting of inverted tetrahedral bridgehead atoms can mainly be attributed to the particular bonding between the latter. More than 20 years after the first member of this family has been published, several contributions to this area have impressively extended the spectrum of these so-called main-group biradicaloids. Still in its infancy, further perspectives for these "non-classical" molecules are now arising. In this tutorial review, early findings and recent developments in this area are presented. Particular attention is drawn on the relationship of unusual structures and unusual reactivities of main-group element compounds in general and in particular of heavy propellane scaffolds of group 14.

Indoor air quality of everyday use spaces dedicated to specific purposes-a review.

PubMed

Marć, Mariusz; Śmiełowska, Monika; Namieśnik, Jacek; Zabiegała, Bożena

2018-01-01

According to literature data, some of the main factors which significantly affect the quality of the indoor environment in residential households or apartments are human activities such as cooking, smoking, cleaning, and indoor exercising. The paper presents a literature overview related to air quality in everyday use spaces dedicated to specific purposes which are integral parts of residential buildings, such as kitchens, basements, and individual garages. Some aspects of air quality in large-scale car parks, as a specific type of indoor environment, are also discussed. All those areas are characterized by relatively short time use. On the other hand, high and very high concentration levels of xenobiotics can be observed, resulting in higher exposure risk. The main compounds or group of chemical compounds are presented and discussed. The main factors influencing the type and amount of chemical pollutants present in the air of such areas are indicated.

Essential oil variation among natural populations of Lavandula multifida L. (Lamiaceae).

PubMed

Chograni, Hnia; Zaouali, Yosr; Rajeb, Chayma; Boussaid, Mohamed

2010-04-01

Volatiles from twelve wild Tunisian populations of Lavandula multifida L. growing in different bioclimatic zones were assessed by GC (RI) and GC/MS. Thirty-six constituents, representing 83.48% of the total oil were identified. The major components at the species level were carvacrol (31.81%), beta-bisabolene (14.89%), and acrylic acid dodecyl ester (11.43%). These volatiles, together with alpha-pinene, were also the main compounds discriminating the populations. According to these dominant compounds, one chemotype was revealed, a carvacrol/beta-bisabolene/acrylic acid dodecyl ester chemotype. However, a significant variation among the populations was observed for the majority of the constituents. A high chemical-population structure, estimated both by principal component analysis (PCA) and unweighted pair group method with averaging (UPGMA) cluster analysis based on Euclidean distances, was observed. Both methods allowed separation of the populations in three groups defined rather by minor than by major compounds. The population groups were not strictly concordant with their bioclimatic or geographic location. Conservation strategies should concern all populations, because of their low size and their high level of destruction. Populations exhibiting particular compounds other than the major ones should be protected first.

Essential oils and crude extracts from Chrysanthemum trifurcatum leaves, stems and roots: chemical composition and antibacterial activity.

PubMed

Sassi, Ahlem Ben; Skhiri, Fethia Harzallah; Chraief, Imed; Bourgougnon, Nathalie; Hammami, Mohamed; Aouni, Mahjoub

2014-01-01

The essential oils from the leaves, stems and roots of Chrysanthemum trifurcatum (Desf.) Batt. and Trab. var. macrocephalum (viv.) were obtained by hydrodistillation and their chemical compositions were analysed by gas chromatography (GC) and gas chromatography-mass spectrometry (GC-MS), in order to get insight into similarities and differences as to their active composition. A total of fifty compounds were identified, constituting 97.84%, 99.02% and 98.20% of total oil composition of the leaves, stems and roots, respectively. Monoterpene hydrocarbons were shown to be the main group of constituents of the leaves and stems parts in the ratio of 67.88% and 51.29%, respectively. But, the major group in the roots oil was found to be sesquiterpene hydrocarbons (70.30%). The main compounds in leaves oil were limonene (26.83%), γ-terpinene (19.68%), α-pinene (9.7%) and α-terpenyl acetate (7.16%). The stems oil, contains mainly limonene (32.91%), 4-terpenyl acetate (16.33%) and γ-terpinene (5.93%), whereas the main compounds in roots oil were α-calacorene (25.98%), α-cedrene (16.55%), β-bourbobene (14.91%), elemol (7.45%) and 2-hexenal (6.88%). The crude organic extracts of leaves, stems and roots, obtained by maceration with solvents of increasing polarity: petroleum ether, ethyl acetate and methanol, contained tannins, flavonoids and alkaloids. Meanwhile, essential oils and organic extracts were tested for antibacterial activities against eight Gram-positive and Gram-negative strains, using a microdilution method. The oil and methanolic extact from C. trifurcatum leaves showed a great potential of antibacterial effect against Bacillus subtilis and Staphylococcus epidermidis, with an IC50 range of 31.25-62.5 µg/ml.

Simultaneous determination of 11 antibiotics and their main metabolites from four different groups by reversed-phase high-performance liquid chromatography-diode array-fluorescence (HPLC-DAD-FLD) in human urine samples.

PubMed

Fernandez-Torres, R; Consentino, M Olías; Lopez, M A Bello; Mochon, M Callejon

2010-05-15

A new, accurate and sensitive reversed-phase high-performance liquid chromatography (RP-HPLC) as analytical method for the quantitative determination of 11 antibiotics (drugs) and the main metabolites of five of them present in human urine has been worked out, optimized and validated. The analytes belong to four different groups of antibiotics (sulfonamides, tetracyclines, penicillins and anphenicols). The analyzed compounds were sulfadiazine (SDI) and its N(4)-acetylsulfadiazine (NDI) metabolite, sulfamethazine (SMZ) and its N(4)-acetylsulfamethazine (NMZ), sulfamerazine (SMR) and its N(4)-acetylsulfamerazine (NMR), sulfamethoxazole (SMX), trimetroprim (TMP), amoxicillin (AMX) and its main metabolite amoxicilloic acid (AMA), ampicillin (AMP) and its main metabolite ampicilloic acid (APA), chloramphenicol (CLF), thiamphenicol (TIF), oxytetracycline (OXT) and chlortetracycline (CLT). For HPLC analysis, diode array (DAD) and fluorescence (FLD) detectors were used. The separation of the analyzed compounds was conducted by means of a Phenomenex Gemini C(18) (150mm x 4.6mm I.D., particle size 5microm) analytical column with LiChroCART LiChrospher C(18) (4mm x 4mm, particle size 5microm) guard column. Analyzed drugs were determined within 34min using formic acid 0.1% in water and acetonitrile in gradient elution mode as mobile phase. A linear response was observed for all compounds in the range of concentration studied. Two procedures were optimized for sample preparation: a direct treatment with methanol and acetonitrile and a solid phase extraction procedure using Bond Elut Plexa columns. The method was applied to the determination of the analytes in human urine from volunteers under treatment with different pharmaceutical formulations. This method can be successfully applied to routine determination of all these drugs in human urine samples.

Volatile and key odourant compounds of Turkish Berberis crataegina fruit using GC-MS-Olfactometry.

PubMed

Sonmezdag, Ahmet Salih; Kelebek, Hasim; Selli, Serkan

2018-04-01

This research was conducted to identify the aroma and aroma-active compounds of Berberis crataegina for the first time. Volatile profile of B. crataegina was obtained using the purge and trap extraction method with dichloromethane. Gas chromatography was coupled to mass spectrometry (GC-MS) allowed the quantitative and qualitative detection of 22 compounds in the sample. Aldehydes were the main chemical group in the sample and followed by aromatic alcohols and lactone. Aroma extract dilution analysis was implemented for the specification of key odourants of B. crataegina. In total, eight key odourants were detected in the extract of the sample, using GC-MS-Olfactometry and aldehydes were the leading chemical group. The key odourants, found to be contributing to the overall aroma in B. crataegina, were nonanal (FD = 1024; green, flowery), hexanal (FD = 512; green) and linalool (FD = 256; flowery, rose) because of high FD factors.

Main-group compounds selectively oxidize mixtures of methane, ethane, and propane to alcohol esters.

PubMed

Hashiguchi, Brian G; Konnick, Michael M; Bischof, Steven M; Gustafson, Samantha J; Devarajan, Deepa; Gunsalus, Niles; Ess, Daniel H; Periana, Roy A

2014-03-14

Much of the recent research on homogeneous alkane oxidation has focused on the use of transition metal catalysts. Here, we report that the electrophilic main-group cations thallium(III) and lead(IV) stoichiometrically oxidize methane, ethane, and propane, separately or as a one-pot mixture, to corresponding alcohol esters in trifluoroacetic acid solvent. Esters of methanol, ethanol, ethylene glycol, isopropanol, and propylene glycol are obtained with greater than 95% selectivity in concentrations up to 1.48 molar within 3 hours at 180°C. Experiment and theory support a mechanism involving electrophilic carbon-hydrogen bond activation to generate metal alkyl intermediates. We posit that the comparatively high reactivity of these d(10) main-group cations relative to transition metals stems from facile alkane coordination at vacant sites, enabled by the overall lability of the ligand sphere and the absence of ligand field stabilization energies in systems with filled d-orbitals.

Amides from Piper nigrum L. with dissimilar effects on melanocyte proliferation in-vitro.

PubMed

Lin, Zhixiu; Liao, Yonghong; Venkatasamy, Radhakrishnan; Hider, Robert C; Soumyanath, Amala

2007-04-01

Melanocyte proliferation stimulants are of interest as potential treatments for the depigmentary skin disorder, vitiligo. Piper nigrum L. (Piperaceae) fruit (black pepper) water extract and its main alkaloid, piperine (1), promote melanocyte proliferation in-vitro. A crude chloroform extract of P. nigrum containing piperine was more stimulatory than an equivalent concentration of the pure compound, suggesting the presence of other active components. Piperine (1), guineensine (2), pipericide (3), N-feruloyltyramine (4) and N-isobutyl-2E, 4E-dodecadienamide (5) were isolated from the chloroform extract. Their activity was compared with piperine and with commercial piperlongumine (6) and safrole (7), and synthetically prepared piperettine (8), piperlonguminine (9) and 1-(3, 4-methylenedioxyphenyl)-decane (10). Compounds 6-10 either occur in P. nigrum or are structurally related. Compounds 1, 2, 3, 8 and 9 stimulated melanocyte proliferation, whereas 4, 5, 6, 7 and 10 did not. Comparison of structures suggests that the methylenedioxyphenyl function is essential for melanocyte stimulatory activity. Only those compounds also possessing an amide group were active, although the amino component of the amide group and chain linking it to the methylenedioxyphenyl group can vary. P. nigrum, therefore, contains several amides with the ability to stimulate melanocyte proliferation. This finding supports the traditional use of P. nigrum extracts in vitiligo and provides new lead compounds for drug development for this disease.

Inhalation TTC values: A new integrative grouping approach considering structural, toxicological and mechanistic features.

PubMed

Tluczkiewicz, I; Kühne, R; Ebert, R-U; Batke, M; Schüürmann, G; Mangelsdorf, I; Escher, S E

2016-07-01

The present publication describes an integrative grouping concept to derive threshold values for inhalation exposure. The classification scheme starts with differences in toxicological potency and develops criteria to group compounds into two potency classes, namely toxic (T-group) or low toxic (L-group). The TTC concept for inhalation exposure is based on the TTC RepDose data set, consisting of 296 organic compounds with 608 repeated-dose inhalation studies. Initially, 21 structural features (SFs) were identified as being characteristic for compounds of either high or low NOEC values (Schüürmann et al., 2016). In subsequent analyses these SF groups were further refined by taking into account structural homogeneity, type of toxicological effect observed, differences in absorption, metabolism and mechanism of action (MoA), to better define their structural and toxicological boundaries. Differentiation of a local or systemic mode of action did not improve the classification scheme. Finally, 28 groups were discriminated: 19 T-groups and 9 L-groups. Clearly distinct thresholds were derived for the T- and L-toxicity groups, being 2 × 10(-5) ppm (2 μg/person/day) and 0.05 ppm (4260 μg/person/day), respectively. The derived thresholds and the classification are compared to the initial mainly structure driven grouping (Schüürmann et al., 2016) and to the Cramer classification. Copyright © 2016 Elsevier Inc. All rights reserved.

Formaldehyde and some fully n-methylated substances in boar seminal fluids. Short communication.

PubMed

Szilágyi, M; Németh, Z I; Albert, L; Sarlós, P; Tyihák, E

2006-03-01

On the basis of recent observations it is supposed that seminal fluids may contain--mainly in hydroxymethyl groups--formaldehyde (HCHO) and quaternary ammonium compounds as potential HCHO generators, therefore, preliminary investigations were carried out for the identification of these compounds in pig seminal fluids using OPLC, HPLC and MALDI MS techniques. The fresh pig seminal fluid was frozen in liquid nitrogen, powdered and aliquots (0.25 g) were treated with 0.7 ml ethanolic dimedone solution. The suspension was centrifuged and the clear supernatant was used for analysis by OPLC or after dilution with HPLC or MALDI MS technique. After OPLC separation of formaldemethone the fully N-methylated compounds which are stayed on the start point were separated by OPLC using an other eluent system. It has been established that the HCHO is really a normal component of the pig seminal fluid, as well. It can be isolated and identified in dimedone adduct form. The measurable amount of HCHO depended on the concentration applied of dimedone. According to OPLC and MALDI MS investigations L-carnitine is the main quaternary ammonium compound in pig seminal fluid which can generate a protection of the sperm cells against environmental and other influences. Considerable differences have been found among individuals concerning concentrations of quaternary ammonium compounds in the seminal fluid of pigs.

Enhancement of nutritional and bioactive compounds by in vitro culture of wild Fragaria vesca L. vegetative parts.

PubMed

Dias, Maria Inês; Barros, Lillian; Sousa, Maria João; Oliveira, M Beatriz P P; Santos-Buelga, Celestino; Ferreira, Isabel C F R

2017-11-15

In vitro culture emerges as a sustainable way to produce bioactives for further applicability in the food industry. Herein, vegetative parts of Fragaria vesca L. (wild strawberry) obtained by in vitro culture were analyzed regarding nutritional and phytochemical compounds, as well as antioxidant activity. These samples proved to have higher content of protein, polyunsaturated fatty acids, soluble sugars, organic acids (including ascorbic acid) and tocopherols (mainly α-tocopherol) than wild grown F. vesca, as well as containing additional phenolic compounds. The antioxidant activity of hydromethanolic extracts could be correlated with the content of different phenolic groups and other compounds (sugars and organic acids). It was demonstrated that in vitro culture could enhance nutritional and bioactive compounds of Fragaria vesca L. plants, providing a very interesting biotechnological tool for potential food applications. Copyright © 2017 Elsevier Ltd. All rights reserved.

Comparison and characterization of volatile compounds as markers of oils stability during frying by HS-SPME-GC/MS and Chemometric analysis.

PubMed

Ben Hammouda, Ibtissem; Freitas, Flavia; Ammar, Sonda; Da Silva, M D R Gomes; Bouaziz, Mohamed

2017-11-15

The formation and emission of volatile compounds, including the aldehydes and some toxic compounds of oil samples, ROPO pure (100%) and the blended ROPO/RCO (80-20%), were carried out during deep frying at 180°C. The volatile profile of both oil samples was evaluated by an optimized HS-SPME-GC/MS method, before and after 20, 40 and 60 successive sessions of deep-frying. Actually, from 100 detected compounds, aldehydes were found to be the main group formed. In addition, the oil degradation under thermal treatment regarding the volatile compounds were evaluated and compared. Consequently, the blended ROPO/RCO revealed fewer formations of unsaturated aldehydes, including toxic ones, such as acrolein, and showed a greater stability against oxidative thermal degradation compared to ROPO pure. Copyright © 2017 Elsevier B.V. All rights reserved.

Oxygen compounds in the Irati Shale oil

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alfonso, J.C.; Schmal, M.; Cardoso, J.N.

1992-04-01

This paper reports the principal alkylphenols (4 wt %) and carboxylic acids (1.2 wt %) present in the Irati Shale oil S[tilde a]o Mateus do Sul, Paran acute (a) by means of a combination of gas chromatography-mass spectrometry (GC-MS) and retention time-data of standard compounds. it appears that the phenols are essentially monocyclic in nature with methyl groups as the main substituents. Carboxylic acids are principally linear and predominantly of the range C[sub 14]--C[sub 20]. After catalytic hydrotreatment (400 [degrees]C, 125 atm) high hydrodeoxygenation levels were obtained (87 wt %) for phenols and carboxylic acids, although the relative distribution ofmore » the various compounds was not significantly changed. Oxygen is present in the carbonaceous residue as several functionalities xanthenes, phenols, aryl ethers, carbonyl compounds, and furanic structures. The remaining acidic compounds may cause instability of the treated shale oil.« less

Polyphenols and Volatile Compounds in Commercial Chokeberry (Aronia melanocarpa) Products.

PubMed

Romani, Annalisa; Vignolini, Pamela; Ieri, Francesca; Heimler, Daniela

2016-01-01

Aronia melanocarpa (Michx.) Elliott commercial products (dried fruit, juice and compote) were analyzed for their polyphenol content by chromatographic and spectrophotometric analyses in order to ascertain the fate of this group of compounds when fresh fruit is processed and sold in different forms on the market. Different classes of polyphenols were investigated: hydroxycinnamic derivatives ranged from 0.65 mg/g to 4.30 mg/g, flavonoids from 0.36 mg/g to 1.12 mg/g, and anthocyanins from 0.65 to 7.08 mg/g sample. 4-O-Caffeoyl-quinic acid was tentatively identified for the first time in Aronia. In order to characterize better chokeberry juice, a GC profile of aroma compounds was obtained. The aroma juice compounds belong mainly to the chemical classes of alcohols (48.9%) and ketones (30.28%). The most abundant compound is 3-penthen-2-one (23.6%).

Taxonomic and phytogeographic implications from ITS phylogeny in Berberis (Berberidaceae).

PubMed

Kim, Young-Dong; Kim, Sung-Hee; Landrum, Leslie R

2004-06-01

A phylogeny based on the internal transcribed spacer (ITS) sequences from 79 taxa representing much of the diversity of Berberis L. (four major groups and 22 sections) was constructed for the first time. The phylogeny was basically congruent with the previous classification schemes at higher taxonomic levels, such as groups and subgroups. A notable exception is the non-monophyly of the group Occidentales of compound-leaved Berberis (previously separated as Mahonia). At lower levels, however, most of previous sections and subsections were not evident especially in simple-leaved Berberis. Possible relationship between section Horridae (group Occidentales) and the simple-leaved Berberis clade implies paraphyly of the compound-leaved Berberis. A well-known South America-Old World (mainly Asia) disjunctive distribution pattern of the simple-leaved Berberis is explained by a vicariance event occurring in the Cretaceous period. The ITS phylogeny also suggests that a possible connection between the Asian and South American groups through the North American species ( Berberis canadensis or B. fendleri) is highly unlikely.

Local structure of Iridium organometallic catalysts covalently bonded to carbon nanotubes.

NASA Astrophysics Data System (ADS)

Blasco, J.; Cuartero, V.; Subías, G.; Jiménez, M. V.; Pérez-Torrente, J. J.; Oro, L. A.; Blanco, M.; Álvarez, P.; Blanco, C.; Menéndez, R.

2016-05-01

Hybrid catalysts based on Iridium N-heterocyclic carbenes anchored to carbon nanotubes (CNT) have been studied by XAFS spectroscopy. Oxidation of CNT yields a large amount of functional groups, mainly hydroxyl groups at the walls and carboxylic groups at the tips, defects and edges. Different kinds of esterification reactions were performed to functionalize oxidized CNT with imidazolium salts. Then, the resulting products were reacted with an Ir organometallic compound to form hybrid catalysts efficient in hydrogen transfer processes. XANES spectroscopy agree with the presence of Ir(I) in these catalysts and the EXAFS spectra detected differences in the local structure of Ir atoms between the initial Ir organometallic compound and the Ir complexes anchored to the CNT. Our results confirm that the halide atom, present in the Ir precursor, was replaced by oxygen from -OH groups at the CNT wall in the first coordination shell of Ir. The lability of this group accounts for the good recyclability and the good efficiency shown by these hybrid catalysts.

Determination of fat- and water-soluble vitamins by supercritical fluid chromatography: A review.

PubMed

Tyśkiewicz, Katarzyna; Dębczak, Agnieszka; Gieysztor, Roman; Szymczak, Tomasz; Rój, Edward

2018-01-01

Vitamins are compounds that take part in all basic functions of an organism but also are subject of number of studies performed by different researchers. Two groups of vitamins are distinguished taking into consideration their solubility. Chromatography with supercritical CO 2 has found application in the determination, separation, and quantitative analyses of both fat- and water-soluble vitamins. The methods of vitamins separation have developed and improved throughout the years. Both groups of compounds were separated using supercritical fluid chromatography with different detection on different stationary phases. The main aim of this review is to provide an overview of the studies of vitamins separation that have been determined so far. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Aroma characterization based on aromatic series analysis in table grapes

PubMed Central

Wu, Yusen; Duan, Shuyan; Zhao, Liping; Gao, Zhen; Luo, Meng; Song, Shiren; Xu, Wenping; Zhang, Caixi; Ma, Chao; Wang, Shiping

2016-01-01

Aroma is an important part of quality in table grape, but the key aroma compounds and the aroma series of table grapes remains unknown. In this paper, we identified 67 aroma compounds in 20 table grape cultivars; 20 in pulp and 23 in skin were active compounds. C6 compounds were the basic background volatiles, but the aroma contents of pulp juice and skin depended mainly on the levels of esters and terpenes, respectively. Most obviously, ‘Kyoho’ grapevine series showed high contents of esters in pulp, while Muscat/floral cultivars showed abundant monoterpenes in skin. For the aroma series, table grapes were characterized mainly by herbaceous, floral, balsamic, sweet and fruity series. The simple and visualizable aroma profiles were established using aroma fingerprints based on the aromatic series. Hierarchical cluster analysis (HCA) and principal component analysis (PCA) showed that the aroma profiles of pulp juice, skin and whole berries could be classified into 5, 3, and 5 groups, respectively. Combined with sensory evaluation, we could conclude that fatty and balsamic series were the preferred aromatic series, and the contents of their contributors (β-ionone and octanal) may be useful as indicators for the improvement of breeding and cultivation measures for table grapes. PMID:27487935

The roles of tertiary amine structure, background organic matter and chloramine species on NDMA formation.

PubMed

Selbes, Meric; Kim, Daekyun; Ates, Nuray; Karanfil, Tanju

2013-02-01

N-nitrosodimethylamine (NDMA), a probable human carcinogen, is a disinfection by-product that has been detected in chloraminated and chlorinated drinking waters and wastewaters. Formation mechanisms and precursors of NDMA are still not well understood. The main objectives of this study were to systematically investigate (i) the effect of tertiary amine structure, (ii) the effect of background natural organic matter (NOM), and (iii) the roles of mono vs. dichloramine species on the NDMA formation. Dimethylamine (DMA) and 20 different tertiary aliphatic and aromatic amines were carefully examined based on their functional groups attached to the basic DMA structure. The wide range (0.02-83.9%) of observed NDMA yields indicated the importance of the structure of tertiary amines, and both stability and electron distribution of the leaving group of tertiary amines on NDMA formation. DMA associated with branched alkyl groups or benzyl like structures having only one carbon between the ring and DMA structure consistently gave higher NDMA yields. Compounds with electron withdrawing groups (EWG) reacted preferentially with monochloramine, whereas compounds with electron donating group (EDG) showed tendency to react with dichloramine to form NDMA. When the selected amines were present in NOM solutions, NDMA formation increased for compounds with EWG while decreased for compounds with EDG. This impact was attributed to the competitions between NOM and amines for chloramine species. The results provided additional information to the commonly accepted mechanism for NDMA formation including chloramine species reacting with tertiary amines and the role of the leaving group on overall NDMA conversion. Copyright © 2012 Elsevier Ltd. All rights reserved.

Mushrooms: A Potential Natural Source of Anti-Inflammatory Compounds for Medical Applications

PubMed Central

Elsayed, Elsayed A.; El Enshasy, Hesham; Wadaan, Mohammad A. M.; Aziz, Ramlan

2014-01-01

For centuries, macrofungi have been used as food and medicine in different parts of the world. This is mainly attributed to their nutritional value as a potential source of carbohydrates, proteins, amino acids, and minerals. In addition, they also include many bioactive metabolites which make mushrooms and truffles common components in folk medicine, especially in Africa, the Middle East, China, and Japan. The reported medicinal effects of mushrooms include anti-inflammatory effects, with anti-inflammatory compounds of mushrooms comprising a highly diversified group in terms of their chemical structure. They include polysaccharides, terpenoids, phenolic compounds, and many other low molecular weight molecules. The aims of this review are to report the different types of bioactive metabolites and their relevant producers, as well as the different mechanisms of action of mushroom compounds as potent anti-inflammatory agents. PMID:25505823

Genetic analysis of metabolites in apple fruits indicates an mQTL hotspot for phenolic compounds on linkage group 16

PubMed Central

Khan, Sabaz Ali; Chibon, Pierre-Yves; de Vos, Ric C.H.; Schipper, Bert A.; Walraven, Evert; Beekwilder, Jules; van Dijk, Thijs; Finkers, Richard; Visser, Richard G.F.; van de Weg, Eric W.; Bovy, Arnaud; Cestaro, Alessandro; Velasco, Riccardo; Jacobsen, Evert; Schouten, Henk J.

2012-01-01

Apple (Malus×domestica Borkh) is among the main sources of phenolic compounds in the human diet. The genetic basis of the quantitative variations of these potentially beneficial phenolic compounds was investigated. A segregating F1 population was used to map metabolite quantitative trait loci (mQTLs). Untargeted metabolic profiling of peel and flesh tissues of ripe fruits was performed using liquid chromatography–mass spectrometry (LC-MS), resulting in the detection of 418 metabolites in peel and 254 in flesh. In mQTL mapping using MetaNetwork, 669 significant mQTLs were detected: 488 in the peel and 181 in the flesh. Four linkage groups (LGs), LG1, LG8, LG13, and LG16, were found to contain mQTL hotspots, mainly regulating metabolites that belong to the phenylpropanoid pathway. The genetics of annotated metabolites was studied in more detail using MapQTL®. A number of quercetin conjugates had mQTLs on LG1 or LG13. The most important mQTL hotspot with the largest number of metabolites was detected on LG16: mQTLs for 33 peel-related and 17 flesh-related phenolic compounds. Structural genes involved in the phenylpropanoid biosynthetic pathway were located, using the apple genome sequence. The structural gene leucoanthocyanidin reductase (LAR1) was in the mQTL hotspot on LG16, as were seven transcription factor genes. The authors believe that this is the first time that a QTL analysis was performed on such a high number of metabolites in an outbreeding plant species. PMID:22330898

β-K3Fe(MoO4)2Mo2O7

PubMed Central

Souilem, Amira; Zid, Mohamed Faouzi; Driss, Ahmed

2014-01-01

The title compound, tripotassium iron(III) bis­(ortho­molyb­date) dimolybdate, was obtained by a solid-state reaction. The main structural building units are one FeO6 octa­hedron, two MoO4 tetra­hedra and one Mo2O7 dimolybdate group, all with point group symmetries m. These units are linked via corner-sharing to form ribbons parallel to [010]. The three K+ cations are located between the ribbons on mirror planes and have coordination numbers of 10 and 12. Two O atoms of one of the MoO4 tetra­hedra of the dimolybdate group are disordered over two positions in a 0.524 (11):0.476 (11) ratio. The structure of the title compound is compared briefly with that of Rb3FeMo4O15. PMID:25161509

Converting a C-130 Hercules into a Compound Helicopter: A Conceptual Design Study

NASA Technical Reports Server (NTRS)

Kottapalli, Anjaney P.; Harris, Franklin D.

2010-01-01

This study presents the performance and weight changes for a Compound C-130 as compared to the Baseline C-130H Hercules, using NDARC as the primary analysis tool. First, the C-130H was modeled within NDARC, from which performance at various conditions and a parametric weight statement were generated. Then, the C-130H NDARC file was modified to represent the Compound C-130, which was then put through the same performance analysis as the C-130H. A parametric weight statement was also calculated for the Compound C-130, which allowed for comparison to the C-130H. As part of the modeling of the Compound C-130, a Rotor Design Spreadsheet was created that would allow the direct calculation of the weight of the main rotors being added. Using composite materials led to considerable weight savings for both the rotor system and the hub weights. These weight savings are reflected in the NDARC Technology Factors which were determined to be 0.71 and 0.5 for the rotor blades and the hub/hinge system, respectively. Such Technology Factors suggest that using composites for other components could drastically lighten the Operating Empty Weight of the aircraft. The weight statements show the weights for each of the components on each aircraft. It is quite evident that the Compound C-130 has a higher Operating Empty Weight due to the addition of the two main rotors and a drive system to connect each engine group on the wing tips. Upon further analysis, the main weight driver is the drive system. While the main rotor/hub/hinge weight increase is to be expected, the weight increase due to the transmission drive and gear boxes are cause for concern. Unless a method can be found of reducing the weight of the drive system, the weight penalty makes the Compound a C-130 an inefficient aircraft in terms of payload/fuel capacity. Possible solutions are either off-loading some of the power requirements through the drive system or using composite materials in the construction of the drive system. The performance of the Compound C-130 versus the C-130H shows a clear need for more powerful engines than are currently present on the C-130H. This would also adversely affect the Operating Empty Weight since a larger power plant requires more weight. However, one advantage that the Compound C-130 presents is the ability to hover and operate at low speeds in Helicopter Mode. While the C-130H is unable to travel at speeds lower than its stall speed, the Compound C-130 is able to hover using the main rotors. Thus, the Compound C-130 is able to operate independent of runways, let alone the condition of the nearest runway. Ultimately, the Compound C-130 is an effective aircraft in theaters requiring VTOL aircraft due to geographical considerations in terms or performance. Unfortunately, the weight penalty associated with converting the C-130H to a Compound C-130 suggests that further work in the area of the drive systems is required.

QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats.

PubMed

Rasulev, Bakhtiyor; Kusić, Hrvoje; Leszczynska, Danuta; Leszczynski, Jerzy; Koprivanac, Natalija

2010-05-01

The goal of the study was to predict toxicity in vivo caused by aromatic compounds structured with a single benzene ring and the presence or absence of different substituent groups such as hydroxyl-, nitro-, amino-, methyl-, methoxy-, etc., by using QSAR/QSPR tools. A Genetic Algorithm and multiple regression analysis were applied to select the descriptors and to generate the correlation models. The most predictive model is shown to be the 3-variable model which also has a good ratio of the number of descriptors and their predictive ability to avoid overfitting. The main contributions to the toxicity were shown to be the polarizability weighted MATS2p and the number of certain groups C-026 descriptors. The GA-MLRA approach showed good results in this study, which allows the building of a simple, interpretable and transparent model that can be used for future studies of predicting toxicity of organic compounds to mammals.

Guaiacol hydrodeoxygenation mechanism on Pt(111): insights from density functional theory and linear free energy relations.

PubMed

Lee, Kyungtae; Gu, Geun Ho; Mullen, Charles A; Boateng, Akwasi A; Vlachos, Dionisios G

2015-01-01

Density functional theory is used to study the adsorption of guaiacol and its initial hydrodeoxygenation (HDO) reactions on Pt(111). Previous Brønsted-Evans-Polanyi (BEP) correlations for small open-chain molecules are inadequate in estimating the reaction barriers of phenolic compounds except for the side group (methoxy) carbon-dehydrogenation. New BEP relations are established using a select group of phenolic compounds. These relations are applied to construct a potential-energy surface of guaiacol-HDO to catechol. Analysis shows that catechol is mainly produced via dehydrogenation of the methoxy functional group followed by the CHx (x<3) removal of the functional group and hydrogenation of the ring carbon, in contrast to a hypothesis of a direct demethylation path. Dehydroxylation and demethoxylation are slow, implying that phenol is likely produced from catechol but not through its direct dehydroxylation followed by aromatic carbon-ring hydrogenation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Evidence for behavioral attractiveness of methoxylated aromatics in a dynastid scarab beetle-pollinated araceae.

PubMed

Dötterl, Stefan; David, Anja; Boland, Wilhelm; Silberbauer-Gottsberger, Ilse; Gottsberger, Gerhard

2012-12-01

Many plants attract their pollinators with floral scents, and these olfactory signals are especially important at night, when visual signals become inefficient. Dynastid scarab beetles are a speciose group of night-active pollinators, and several plants pollinated by these insects have methoxylated aromatic compounds in their scents. However, there is a large gap in our knowledge regarding the compounds responsible for beetle attraction. We used chemical analytical analyses to determine temporal patterns of scent emission and the composition of scent released from inflorescences of Philodendron selloum. The attractiveness of the main components in the scent to the dynastid scarab beetle Erioscelis emarginata, the exclusive pollinator of this plant, was assessed in field biotests. The amount of scent increased rapidly in the evening, and large amounts of scent were released during the activity time of the beetle pollinators. Inflorescences emitted a high number of compounds of different biosynthetic origin, among them both uncommon and also widespread flower scents. Methoxylated aromatic compounds dominated the scent, and 4-methoxystyrene, the most abundant compound, attracted E. emarginata beetles. Other compounds, such as (Z)-jasmone and possibly also the methoxylated aromatic compound 3,4-dimethoxystyrene increased the attractiveness of 4-methoxystyrene. Methoxylated aromatics, which are known from other dynastid pollinated plants as well, are important signals in many scarab beetles in a different context (e.g., pheromones), thus suggesting that these plants exploit pre-existing preferences of the beetles for attracting this group of insects as pollinators.

Frustration across the periodic table: heterolytic cleavage of dihydrogen by metal complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bullock, R. Morris; Chambers, Geoffrey M.

2017-07-24

This Perspective examines the field of Frustrated Lewis Pairs (FLPs) in the context of transition metal mediated heterolytic cleavage of H2, with a particular emphasis on molecular complexes bearing an intramolecular Lewis base. FLPs have traditionally been associated with group compounds, yet many transition metal reactions support a broader classification of FLPs to include certain types of transition metal complexes with reactivity resembling main group based FLPs. This article surveys transition metal complexes that heterolytically cleave H2, which vary in the degree that the Lewis pairs within these systems interact. Particular attention is focused on complexes bearing a pendant aminemore » function as the base. Consideration of transition metal compounds in the context of FLPs can inspire new innovations and improvements in transition metal catalysis.« less

Acetylated Triterpene Glycosides and Their Biological Activity from Holothuroidea Reported in the Past Six Decades

PubMed Central

Bahrami, Yadollah; Franco, Christopher M. M.

2016-01-01

Sea cucumbers have been valued for many centuries as a tonic and functional food, dietary delicacies and important ingredients of traditional medicine in many Asian countries. An assortment of bioactive compounds has been described in sea cucumbers. The most important and abundant secondary metabolites from sea cucumbers are triterpene glycosides (saponins). Due to the wide range of their potential biological activities, these natural compounds have gained attention and this has led to their emergence as high value compounds with extended application in nutraceutical, cosmeceutical, medicinal and pharmaceutical products. They are characterized by bearing a wide spectrum of structures, such as sulfated, non-sulfated and acetylated glycosides. Over 700 triterpene glycosides have been reported from the Holothuroidea in which more than 145 are decorated with an acetoxy group having 38 different aglycones. The majority of sea cucumber triterpene glycosides are of the holostane type containing a C18 (20) lactone group and either Δ7(8) or Δ9(11) double bond in their genins. The acetoxy group is mainly connected to the C-16, C-22, C-23 and/or C-25 of their aglycone. Apparently, the presence of an acetoxy group, particularly at C-16 of the aglycone, plays a significant role in the bioactivity; including induction of caspase, apoptosis, cytotoxicity, anticancer, antifungal and antibacterial activities of these compounds. This manuscript highlights the structure of acetylated saponins, their biological activity, and their structure-activity relationships. PMID:27527190

Therapeutic efficacy of tumor-derived heat shock protein 70 immunotherapy combining interleukin-2 on tumor-bearing mice.

PubMed

Fu, Qingguo; Meng, Fandong; Shen, Xiaodong; Guo, Renxuan

2003-02-01

To investigate the therapeutic efficacy of compound immunotherapy of tumor-derived heat shock protein 70 (HSP70) and interleukin-2 (IL-2) on tumor-bearing mice, and to provide reference for translating this strategy to human cancer. Cell culture, techniques for protein extraction and purification, SDS-PAGE, Western blot and capillary electrophoresis for HSP70 detection and purity analysis, and animal experiments were used. Mice were treated with HSP70 5 or 10 microg and IL-2 50 kU, 100 kU or 2 kU (maintaining dosage) at previously designated intervals. Both the mono-administration of either HSP70 or IL-2 and the compound immunotherapy of HSP70 and IL-2 obviously inhibited the growth of the implanted tumor and prolonged the life span of the mice to different extents. However, long periods of tumor-free survival (over 90 days) were demonstrated only in HSP70 10 micro g group, HSP70 10 microg-IL-2 50 kU group, and HSP70 10 microg-IL-2 100 kU group (40%, 40%, 60% respectively). On the other hand, none of the mice in the rest groups achieved long-term survival. Statistical significance was apparent in comparison with the groups without long period survival (P < 0.025 - 0.05). Our research revealed that tumor-derived HSP70 immunotherapy was much more effective than IL-2 alone. And in compound immunotherapy, HSP70 was the main factor in delaying or eradicating the tumors. The proper combination of HSP70 and IL-2 (10 microg HSP70 and 100 kU IL-2 in this experimental mouse model) clearly enhanced the immunotherapy efficacy which indicated that the specific immunotherapy as a main part of tumor immunotherapy assisted by cytokine immunotherapy would be a promising strategy in cancer treatment.

Identification using versatile sampling and analytical methods of volatile compounds from Streptomyces albidoflavus grown on four humid building materials and one synthetic medium.

PubMed

Claeson, A-S; Sunesson, A-L

2005-01-01

The Streptomyces spp. form a common group of bacteria found in the indoor air of water-damaged buildings. They are known for their capability to produce compounds, like geosmin, with low odor thresholds. In this study, two strains of Streptomyces albidoflavus were cultivated on pinewood, gypsum board, particle-board, sand and tryptone glucose extract agar (TGEA). Air samples from the cultures were collected on six different adsorbents and chemosorbents to sample a wide range of compounds such as VOCs, aldehydes, amines and lightweight organic acids. The samples were analyzed with gas chromatography, high-pressure liquid chromatography and ion chromatography. Mass spectrometry was used for identification of the compounds. Metabolites were found and identified in air samples from cultures on all materials except sand. Alcohols and ketones were the dominating compound groups produced by cultures grown on pinewood and gypsum board. Few metabolites were produced on particle-board. The culture growing on TGEA produced mainly sulfur compounds and sesquiterpenes. Ammonia, methylamine, diethylamine, ethylamine and one unidentifiable amine were also found from cultivation on TGEA. The growth medium was of crucial importance to the production of potentially irritating metabolites. Microbial growth and the production of volatile metabolites is one possible explanation for building-related health problems. Streptomyces spp. are frequently found in water-damaged buildings. This study shows that Streptomyces spp. are able to produce not only odorous compounds like geosmin, but also potentially irritating compounds. This finding should be of interest in indoor air investigations.

Bioavailability of chlorogenic acids in rats after acute ingestion of maté tea (Ilex paraguariensis) or 5-caffeoylquinic acid.

PubMed

de Oliveira, Daniela Moura; Sampaio, Geni Rodrigues; Pinto, Carolina Bonin; Catharino, Rodrigo Ramos; Bastos, Deborah H Markowicz

2017-12-01

Yerba maté is widely consumed in South America as different beverages, such as maté tea (roasted leaves) and chimarrão (green dried leaves), and linked to health benefits, mainly attributed to chlorogenic acids (CGAs). Health effects of CGAs depend on their bioavailability, but such data are scarce. The aim of this study was to investigate the distribution of CGAs and metabolites in tissues, hepatic and plasmatic kinetic profile and urinary excretion after ingestion of maté tea or 5-caffeoylquinic acid (5-CQA). Wistar rats ingested maté tea (MT) or 5-CQA (ST) and were killed after 1.5 h for tissue distribution analysis (pilot study) or at 0.5, 1, 2, 4 and 8 h for liver and plasma kinetics (main experiment). Urine was collected in metabolic cages. Biological samples were analyzed by UPLC-DAD-MS with and without incubation with β-glucuronidase and sulfatase. CGAs and metabolites were detected in all tissues. Caffeic acid was the main compound in plasma up to 2 h after ingestion of maté tea, while 5-CQA predominated in ST group. Concentration of microbial metabolites increased 4 h after gavage and reached higher amounts in MT plasma and liver, when compared to ST group. Approximately 4.0 % of compounds ingested by MT and 3.3 % by ST were recovered in urine up to 8 h after the gavage. The study confirms that not only absorption, but also metabolization of CGAs begins in stomach. There were differences in compounds formed from maté tea or isolated 5-CQA, showing that CGAs profile in food may influence qualitatively and quantitatively the metabolites formed in the body.

Design, Synthesis and Biological Evaluation of Betulinic Acid Derivatives as New Antitumor Agents for Leukemia.

PubMed

Waechter, Fernanda; da Silva, Gloria N S; Willig, Julia B; de Oliveira, Cristiane B; Vieira, Bruna D; Trivella, Daniela B B; Zimmer, Aline R; Buffon, Andreia; Pilger, Diogo A; Gnoatto, Simone C B

2017-01-01

Chronic myeloid leukemia (CML) is currently treated with imatinib, a Bcr-Abl inhibitor. However, resistance to this drug usually develops over time. Triptolide, a diterpenoid triepoxide, has been shown active against CML cells resistant to imatinib, acting mainly on the level of Bcr-Abl transcription inhibition. Here, we used the triterpene betulinic acid, a known proteasome inhibitor with potential antileukemic activity, as a scaffold for the generation of analogues with predicted triptolide biological activity. Betulinic acid derivatives were designed based on the structure-activity relationship of triptolide and evaluated for their cytotoxic effects in CML cells, lymphocytes and human keratinocytes (HaCaT), as well as against the proteasome complex. The main modification performed on betulinic acid was fluorination at C-28 and epoxidation, both of which are responsible for enhancing activity of triptolide. A total of 10 compounds were obtained: 6 previously described and 4 novel compounds. The cytotoxic activity over a CML cell line (K562) was assessed using flow cytometry and compared to lymphocytes and HaCaT. The results show that betulinic acid was the most cytotoxic compound against CML cells, showing a good selectivity index for cancer over normal cells. The most important trend for the activity in betulinic acid derivatives is the presence of a free hydroxyl group at C-3 and a carboxyl group at C-28. Results also indicated that the epoxide is important for enhancing the activity, while modification at C-28 worsens the activity. Proteasome inhibition assays suggest that proteasome is the main target for betulinic acid and its derivatives. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Sorption and biodegradation of organic micropollutants during river bank filtration: a laboratory column study.

PubMed

Bertelkamp, C; Reungoat, J; Cornelissen, E R; Singhal, N; Reynisson, J; Cabo, A J; van der Hoek, J P; Verliefde, A R D

2014-04-01

This study investigated sorption and biodegradation behaviour of 14 organic micropollutants (OMP) in soil columns representative of the first metre (oxic conditions) of the river bank filtration (RBF) process. Breakthrough curves were modelled to differentiate between OMP sorption and biodegradation. The main objective of this study was to investigate if the OMP biodegradation rate could be related to the physico-chemical properties (charge, hydrophobicity and molecular weight) or functional groups of the OMPs. Although trends were observed between charge or hydrophobicity and the biodegradation rate for charged compounds, a statistically significant linear relationship for the complete OMP mixture could not be obtained using these physico-chemical properties. However, a statistically significant relationship was obtained between biological degradation rates and the OMP functional groups. The presence of ethers and carbonyl groups will increase biodegradability, while the presence of amines, ring structures, aliphatic ethers and sulphur will decrease biodegradability. This predictive model based on functional groups can be used by drinking water companies to make a first estimate whether a newly detected compound will be biodegraded during the first metre of RBF or that additional treatment is required. In addition, the influence of active and inactive biomass (biosorption), sand grains and the water matrix on OMP sorption was found to be negligible under the conditions investigated in this study. Retardation factors for most compounds were close to 1, indicating mobile behaviour of these compounds during soil passage. Adaptation of the biomass towards the dosed OMPs was not observed for a 6 month period, implying that new developed RBF sites might not be able to biodegrade compounds such as atrazine and sulfamethoxazole in the first few months of operation. Copyright © 2013 Elsevier Ltd. All rights reserved.

Conjugates of γ-Carbolines and Phenothiazine as new selective inhibitors of butyrylcholinesterase and blockers of NMDA receptors for Alzheimer Disease.

PubMed

Makhaeva, Galina F; Lushchekina, Sofya V; Boltneva, Natalia P; Sokolov, Vladimir B; Grigoriev, Vladimir V; Serebryakova, Olga G; Vikhareva, Ekaterina A; Aksinenko, Alexey Yu; Barreto, George E; Aliev, Gjumrakch; Bachurin, Sergey O

2015-08-18

Alzheimer disease is a multifactorial pathology and the development of new multitarget neuroprotective drugs is promising and attractive. We synthesized a group of original compounds, which combine in one molecule γ-carboline fragment of dimebon and phenothiazine core of methylene blue (MB) linked by 1-oxo- and 2-hydroxypropylene spacers. Inhibitory activity of the conjugates toward acetylcholinesterase (AChE), butyrylcholinesterase (BChE) and structurally close to them carboxylesterase (CaE), as well their binding to NMDA-receptors were evaluated in vitro and in silico. These newly synthesized compounds showed significantly higher inhibitory activity toward BChE with IC50 values in submicromolar and micromolar range and exhibited selective inhibitory action against BChE over AChE and CaE. Kinetic studies for the 9 most active compounds indicated that majority of them were mixed-type BChE inhibitors. The main specific protein-ligand interaction is π-π stacking of phenothiazine ring with indole group of Trp82. These compounds emerge as promising safe multitarget ligands for the further development of a therapeutic approach against aging-related neurodegenerative disorders such as Alzheimer and/or other pathological conditions.

Removal of pharmaceutically active compounds in nitrifying-denitrifying plants.

PubMed

Suárez, S; Ramil, M; Omil, F; Lema, J M

2005-01-01

The behaviour of nine pharmaceutically active compounds (PhACs) of different diagnostic groups is studied during a nitrifying-denitrifying process in an activated sludge system. The compounds selected cover a wide range of frequently used substances such as anti-epileptics (carbamazepine), tranquillisers (diazepam), anti-depressants (fluoxetine and citalopram), anti-inflammatories (ibuprofen, naproxen and diclofenac) and estrogens (estradiol and ethinylestradiol). The main objective of this research is to investigate the effect of acclimation of biomass on the removal rates of these compounds, either by maintaining a high sludge retention time or at long-term operation. The removal rates achieved for nitrogen and carbon in the experimental unit exceed 90% and were not affected by the addition of PhACs. Carbamazepine, diazepam and diclofenac were only removed to a small extent. On the other hand, higher removal rates have been observed for naproxen and ibuprofen (68% and 82%), respectively.

Synthesis of novel 4,1-benzoxazepine derivatives as squalene synthase inhibitors and their inhibition of cholesterol synthesis.

PubMed

Miki, Takashi; Kori, Masakuni; Mabuchi, Hiroshi; Tozawa, Ryu-ichi; Nishimoto, Tomoyuki; Sugiyama, Yasuo; Teshima, Koichiro; Yukimasa, Hidefumi

2002-09-26

Modification of the carboxyl group at the 3-position and introduction of protective groups to the hydroxy group of the 4,1-benzoxazepine derivative 2 (metabolite of 1) were carried out, and the inhibitory activity for squalene synthase and cholesterol synthesis in the liver was investigated. Among these compounds, the glycine derivative 3a and beta-alanine derivative 3f exhibited the most potent inhibition of squalene synthase prepared from HepG2 cells (IC(50) = 15 nM). On the other hand, the piperidine-4-acetic acid derivative 4a, which was prepared by acetylation of 3j, was the most effective inhibitor of cholesterol synthesis in rat liver (ED(50) = 2.9 mg/kg, po). After oral administration, 4a was absorbed and rapidly hydrolyzed to deacylated 3j. Compound 3j was detected mainly in the liver, but the plasma level of 3j was found to be low. Compounds 3j and 4a were found to be competitive inhibitors with respect to farnesyl pyrophosphate. Further evaluation of 4a as a cholesterol-lowering and antiatherosclerotic agent is underway.

8-Hydr­oxy-5,6,7-trimeth­oxy-2-phenyl-4H-chromen-4-one

PubMed Central

Theodoro, Jahyr E.; Santos, Djalma; Pérez, Hiram; da Silva, Maria Fátima das Graças Fernandes; Ellena, J.

2008-01-01

In the title compound, C18H16O6, the benzopyran group is essentially planar, with the O atoms of the substituent groups lying close to its mean plane. The mol­ecular conformation is governed by intra­molecular inter­actions. The crystal packing is mainly determined by one classical inter­molecular hydrogen bond which gives rise to the formation of an infinite chain along the a axis. PMID:21202382

Chemical variability of the needle oil of Juniperus communis ssp. alpina from Corsica.

PubMed

Ottavioli, Josephine; Gonny, Marcelle; Casanova, Joseph; Bighelli, Ange

2009-12-01

The composition of 109 samples of essential oil isolated from the needles of Juniperus communis ssp. alpina growing wild in Corsica was investigated by GC (in combination with retention indices), GC/MS, and 13C-NMR. Forty-four compounds accounting for 86.7-96.7% of the oil were identified. The oils consisted mainly of monoterpene hydrocarbons, in particular, limonene (9.2-53.9%), beta-phellandrene (3.7-25.2%), alpha-pinene (1.4-33.7%), and sabinene (0.1-33.6%). The 109 oil compositions were submitted to k-means partitioning and principal component analysis, which allowed the distinction of two groups within the oil samples. The composition of the major group (92% of the samples) was dominated by limonene and beta-phellandrene, while the second group contained mainly sabinene beside limonene and beta-phellandrene.

Storage method, drying processes and extraction procedures strongly affect the phenolic fraction of rosemary leaves: an HPLC/DAD/MS study.

PubMed

Mulinacci, N; Innocenti, M; Bellumori, M; Giaccherini, C; Martini, V; Michelozzi, M

2011-07-15

The Rosmarinus officinalis L. is widely known for its numerous applications in the food field but also for the increasing interest in its pharmaceutical properties. Two groups of compounds are mainly responsible for the biological activities of the plant: the volatile fraction and the phenolic constituents. The latter group is mainly constituted by rosmarinic acid, by a flavonoidic fraction and by some diterpenoid compounds structurally derived from the carnosic acid. The aim of our work was to optimize the extractive and analytical procedure for the determination of all the phenolic constituents. Moreover the chemical stability of the main phenols, depending on the storage condition, the different drying procedures and the extraction solvent, have been evaluated. This method allowed to detect up to 29 different constituents at the same time in a relatively short time. The described procedure has the advantage to being able to detect and quantify several classes of compounds, among them numerous minor flavonoids, thus contributing to improving knowledge of the plant. The findings from this study have demonstrated that storing the raw fresh material in the freezer is not appropriate for rosemary, mainly due to the rapid disappearing of the rosmarinic acid during the freezing/thawing process. Regarding the flavonoidic fraction, consistent decrements, were highlighted in the dried samples at room temperature if compared with the fresh leaf. Rosmarinic acid, appeared very sensitive also to mild drying processes. The total diterpenoidic content undergoes to little changes when the leaves are freeze dried or frozen and limited losses are observed working on dried leaves at room temperature. Nevertheless it can be taken in account that this fraction is very sensitive to the water presence during the extraction that favors the conversion of carnosic acid toward it oxidized form carnosol. From our findings, it appear evident that when evaluating the phenolic content in rosemary leaves, several factors, mainly the type of storage, the drying process and the extraction methods, should be carefully taken into account because they can induce partial losses of the antioxidant components. Copyright © 2011 Elsevier B.V. All rights reserved.

Chemical constituents and bioactivities of the plants of genus Flemingia Roxb. et Ait. (Leguminosae).

PubMed

Li, Hua; Zhai, Fengyan; Liu, Zhongdong

2012-09-01

The genus Flemingia Roxb. et Ait. (Leguminosae) has been used for disease prevention and therapy in China since ancient times. So the material basis of the pharmacological activity in the genus Flemingia should be clear for how to use this kind of traditional Chinese medicines more reasonably in pharmacology. Therefore, this review gives an account of the current knowledge on the chemical constituents, biological activities and pharmacological properties of the plants of the genus. Several different classes of compounds were previously isolated, which the main groups are flavones, particularly prenylated flavones, and triterpenes accompanied with sterols, anthraquinones, and others. The names and structures of the chemical constituents are given in this review. In addition, the pharmacological effects of the extracts and individual compounds (mainly for flavones) derived from the genus plants have been found, including neuroprotection, anti-inflammation, anti-oxidation, cytotoxicity, hormone-like effects, antimicrobial activities, and so on.

Electronic structure of semiconducting alkali-metal silicides and germanides

NASA Astrophysics Data System (ADS)

Tegze, M.; Hafner, J.

1989-11-01

We present self-consistent linearized-muffin-tin-orbital calculations of the electronic structure of three alkali-metal germanides and silicides (KGe, NaGe, and NaSi). Like the alkali-metal-lead compounds investigated in our earlier work [M. Tegze and J. Hafner, Phys. Rev. B 39, 8263 (1989)] the Ge and Si compounds of the alkali metals form complex structures based on the packing of tetrahedral Ge4 and Si4 clusters. Our calculations show that all three compounds are narrow-gap semiconductors. The width of the energy gap depends on two main factors: the ratio of the intracluster to the intercluster interactions between the group-IV elements (which increases from Pb to Si) and the strength of the interactions between the alkali-metal atoms (which varies with the size ratio).

Phenolic composition and antioxidant potential of grain legume seeds: A review.

PubMed

Singh, Balwinder; Singh, Jatinder Pal; Kaur, Amritpal; Singh, Narpinder

2017-11-01

Legumes are a good source of bioactive phenolic compounds which play significant roles in many physiological as well as metabolic processes. Phenolic acids, flavonoids and condensed tannins are the primary phenolic compounds that are present in legume seeds. Majority of the phenolic compounds are present in the legume seed coats. The seed coat of legume seeds primarily contains phenolic acids and flavonoids (mainly catechins and procyanidins). Gallic and protocatechuic acids are common in kidney bean and mung bean. Catechins and procyanidins represent almost 70% of total phenolic compounds in lentils and cranberry beans (seed coat). The antioxidant activity of phenolic compounds is in direct relation with their chemical structures such as number as well as position of the hydroxyl groups. Processing mostly leads to the reduction of phenolic compounds in legumes owing to chemical rearrangements. Phenolic content also decreases due to leaching of water-soluble phenolic compounds into the cooking water. The health benefits of phenolic compounds include acting as anticarcinogenic, anti-thrombotic, anti-ulcer, anti-artherogenic, anti-allergenic, anti-inflammatory, antioxidant, immunemodulating, anti-microbial, cardioprotective and analgesic agents. This review provides comprehensive information of phenolic compounds identified in grain legume seeds along with discussing their antioxidant and health promoting activities. Copyright © 2017 Elsevier Ltd. All rights reserved.

Concentrations and co-occurrence correlations of 88 volatile organic compounds (VOCs) in the ambient air of 13 semi-rural to urban locations in the United States

USGS Publications Warehouse

Pankow, J.F.; Luo, W.; Bender, D.A.; Isabelle, L.M.; Hollingsworth, J.S.; Chen, C.; Asher, W.E.; Zogorski, J.S.

2003-01-01

The ambient air concentrations of 88 volatile organic compounds were determined in samples taken at 13 semi-rural to urban locations in Maine, Massachusetts, New Jersey, Pennsylvania, Ohio, Illinois, Louisiana, and California. The sampling periods ranged from 7 to 29 months, yielding a large data set with a total of 23,191 individual air concentration values, some of which were designated "ND" (not detected). For each compound at each sampling site, the air concentrations (ca, ppbV) are reported in terms of means, medians, and means of the detected values. The analytical method utilized adsorption/thermal desorption with air-sampling cartridges. The analytes included numerous halogenated alkanes, halogenated alkenes, ethers, alcohols, nitriles, esters, ketones, aromatics, a disulfide, and a furan. At some sites, the air concentrations of the gasoline-related aromatic compounds and the gasoline additive methyl tert-butyl ether were seasonally dependent, with concentrations that maximized in the winter. For each site studied here, the concentrations of some compounds were highly correlated one with another (e.g., the BTEX group (benzene, toluene, ethylbenzene, and the xylenes). Other aromatic compounds were also all generally correlated with one another, while the concentrations of other compound pairs were not correlated (e.g., benzene was not correlated with CFC-12). The concentrations found for the BTEX group were generally lower than the values that have been previously reported for urbanized and industrialized areas of other nations. ?? 2003 Elsevier Ltd. All rights reserved.

[Mechanism Study of the Smectite-OR-SH Compound for Reducing Cadmium Uptake by Plants in Contaminated Soils].

PubMed

Zeng, Yan-jun; Zhou, Zhi-jun; Zhao, Qiu-xiang

2015-06-01

Adsorption and desorption experiments, pot experiments and characterization test were performed to investigate the immobilization effect and mechanism of the smectite-OR-SH compound for reducing cadmium uptake by plants in contaminated soils. The results showed that the saturated adsorption capacity for the adsorption of Cd2+ on smectite raised distinctly after functionalized. The adsorption of Cd2+ on smectite-OR-SH compound was very stable and it was difficult for Cd2+ to be desorbed from it. Crop yields promoted differently in original soil, Cd 3 mg x kg(-1) soil and Cd 10 mg x kg(-1) soil after adding the smectite-OR-SH compound. And the cadmium content of the cabbage reduced 61.00%, 62.10% and 83.73% respectively compare with the control. Characterization test analysis showed that Cd was adsorbed by the compound successfully and ligand interaction occurred between Cd and the thiol group. Floc amount on the compound surface increased correspondingly. In addition to electrostatic adsorption, ion exchange and hydroxyl ligand adsorption, the reaction mechanism of smectite-OR-SH compound with Cd was mainly sulfhydryl ligand adsorption.

Volatile compounds of Aspergillus strains with different abilities to produce ochratoxin A.

PubMed

Jeleń, Henryk H; Grabarkiewicz-Szczesna, Jadwiga

2005-03-09

Volatile compounds emitted by Aspergillus strains having different abilities to produce ochratoxin A were investigated. Thirteen strains of Aspergillus ochraceus, three belonging to the A. ochraceus group, and eight other species of Aspergillus were examined for their abilities to produce volatile compounds and ochratoxin A on a wheat grain medium. The profiles of volatile compounds, analyzed using SPME, in all A. ochraceus strains, regardless of their toxeginicity, were similar and comprised mainly of 1-octen-3-ol, 3-octanone, 3-octanol, 3-methyl-1-butanol, 1-octene, and limonene. The prevailing compound was always 1-octen-3-ol. Mellein, which forms part of the ochratoxin A molecule, was found in both toxigenic and nontoxigenic strains. Volatile compounds produced by other Aspergillus strains were similar to those of A. ochraceus. Incubation temperatures (20, 24, and 27 degrees C) and water content in the medium (20, 30, and 40%) influenced both volatile compounds formation and ochratoxin A biosynthesis efficiency, although conditions providing the maximum amount of volatiles were different from those providing the maximum amount of ochratoxin A. The pattern of volatiles produced by toxigenic A. ochraceus strains does not facilitate their differentiation from nontoxigenic strains.

Molecular diversity management strategies for building and enhancement of diverse and focused lead discovery compound screening collections.

PubMed

Schuffenhauer, A; Popov, M; Schopfer, U; Acklin, P; Stanek, J; Jacoby, E

2004-12-01

This publication describes processes for the selection of chemical compounds for the building of a high-throughput screening (HTS) collection for drug discovery, using the currently implemented process in the Discovery Technologies Unit of the Novartis Institute for Biomedical Research, Basel Switzerland as reference. More generally, the currently existing compound acquisition models and practices are discussed. Our informatics, chemistry and biology-driven compound selection consists of two steps: 1) The individual compounds are filtered and grouped into three priority classes on the basis of their individual structural properties. Substructure filters are used to eliminate or penalize compounds based on unwanted structural properties. The similarity of the structures to reference ligands of the main proven druggable target families is computed, and drug-similar compounds are prioritized for the following diversity analysis. 2) The compounds are compared to the archive compounds and a diversity analysis is performed. This is done separately for the prioritized, regular and penalized compounds with increasingly stringent dissimilarity criterion. The process includes collecting vendor catalogues and monitoring the availability of samples together with the selection and purchase decision points. The development of a corporate vendor catalogue database is described. In addition to the selection methods on a per single molecule basis, selection criteria for scaffold and combinatorial chemistry projects in collaboration with compound vendors are discussed.

Polyoxometalates as antitumor agents: Bioactivity of a new polyoxometalate with copper on a human osteosarcoma model.

PubMed

León, I E; Porro, V; Astrada, S; Egusquiza, M G; Cabello, C I; Bollati-Fogolin, M; Etcheverry, S B

2014-10-05

Polyoxometalates (POMs) are early transition metal oxygen anion clusters. They display interesting biological effects mainly related to their antiviral and antitumor properties. On the other hand, copper compounds also show different biological and pharmacological effects in cell culture and in animal models. We report herein for the first time, a detailed study of the mechanisms of action of a copper(II) compound of the group of HPOMs with the formula K7Na3[Cu4(H2O)2(PW9034)2]20H2O (PW9Cu), in a model of human osteosarcoma derived cell line, MG-63. The compound inhibited selectively the viability of the osteosarcoma cells in the range of 25-100μM (p<0.01). Besides, we have clearly shown a more deleterious action of PW9Cu on tumor osteoblasts than in normal cells. Cytotoxicity studies also showed deleterious effects for PW9Cu. The increment of reactive oxygen species (ROS) and the decrease of the GSH/GSSG ratio were involved in the antiproliferative effects of PW9Cu. Moreover, the compound caused cell cycle arrest in G2 phase, triggering apoptosis as determined by flow cytometry. As a whole, these results showed the main mechanisms of the deleterious effects of PW9Cu in the osteosarcoma cell line MG-63, demonstrating that this compound is a promissory agent for cancer treatments. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Effect of solvents extraction on total phenolics and antioxidant activity of extracts from flaxseed (Linum usitatissimum L.).

PubMed

Anwar, Farooq; Przybylski, Roman

2012-01-01

Plant origin food ingredients are the main source of very potent antioxidants. Tocopherols, the main oilseeds natural antioxidants are very potent and when implemented into cell membranes are able to scavenge large number of free radicals. Among plant antioxidants are mainly phenolics, large and diversified group of chemical compounds with different radical scavenging potential. Defatted flaxseed meals were extracted with pure alcohols and its mixture with water. Acquired extracts were analysed for the content of phenolics and flavonoids using colorimetric procedures. Antioxidative capacity was assessed by utilizing: DPPH stable free radicals; inhibition of linoleic acid oxidation and reducing power of components. Investigation was conducted on two different batches of flaxseed, assessing antioxidant capacity of compounds extracted with different polarity solvents and extracts were tested for antioxidant activity with different methods. The highest yield of extraction was achieved with 80% methanol but the extract did not contain the highest amount of phenolics and flavonoids. When 80% ethanol was used for extraction the highest amount of flavonoids was detected and also the best antioxidant capacity. The results clearly showed that utilization of polar solvent enable extraction of significant amounts of phenolics and flavonoids. Those components were the most potent antioxidants present in those extracts. Content of these compounds correlated well with results from applied methods for antioxidant assessment.

High-frequency tone-pip-evoked otoacoustic emissions in chinchillas

NASA Astrophysics Data System (ADS)

Siegel, Jonathan H.; Charaziak, Karolina K.

2015-12-01

We measured otoacoustic emissions in anesthetized chinchillas evoked by short (1 ms) high-frequency (4 kHz) tone-pips (TEOAE) using either a compression or suppression method to separate the stimulus from the emission. Both methods revealed consistent features of the TEOAEs. The main spectral band of the emission generally corresponded to the spectrum of the stimulus, exhibiting a group delay similar to that of SFOAEs [9]. However, a second spectral band below 1.5 kHz, clearly separated from the low-frequency cut-off frequency of the stimulus spectrum, corresponded to an amplitude modulation of the waveform of the TEOAE. The group delay of this low-frequency band was similar to that of the main band near the probe frequency. The average level and group delay of the main band declined monotonically when revealed as the suppressor frequency was raised above the probe. The low-frequency band was more sensitive than the main band to shifts in compound action potential thresholds near the probe frequency induced by acute exposure to intense tones. Taken together, the experiments indicate that both the main and low-frequency bands of the TEOAE are generated primarily near the cochlear region maximally stimulated by the probe, but that significant contributions arise over a large region even more basal.

Anticancer Activity of Bacterial Proteins and Peptides.

PubMed

Karpiński, Tomasz M; Adamczak, Artur

2018-04-30

Despite much progress in the diagnosis and treatment of cancer, tumour diseases constitute one of the main reasons of deaths worldwide. The side effects of chemotherapy and drug resistance of some cancer types belong to the significant current therapeutic problems. Hence, searching for new anticancer substances and medicines are very important. Among them, bacterial proteins and peptides are a promising group of bioactive compounds and potential anticancer drugs. Some of them, including anticancer antibiotics (actinomycin D, bleomycin, doxorubicin, mitomycin C) and diphtheria toxin, are already used in the cancer treatment, while other substances are in clinical trials (e.g., p28, arginine deiminase ADI) or tested in in vitro research. This review shows the current literature data regarding the anticancer activity of proteins and peptides originated from bacteria: antibiotics, bacteriocins, enzymes, nonribosomal peptides (NRPs), toxins and others such as azurin, p28, Entap and Pep27anal2. The special attention was paid to the still poorly understood active substances obtained from the marine sediment bacteria. In total, 37 chemical compounds or groups of compounds with antitumor properties have been described in the present article.

Supramolecular hydrogen-bonding network in 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate crystal

NASA Astrophysics Data System (ADS)

Perpétuo, Genivaldo J.; Gonçalves, Rafael S.; Janczak, Jan

2015-09-01

The single crystals of 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate were grown using a solution growth technique. The compound crystallises in the centrosymmetric P21/c space group of the monoclinic system. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is not strictly planar, but twisted. Both arms of the cation are oppositely rotated by 8.5(1)° around the Csbnd N bonds involving the central N atom. The arrangement of oppositely charged components, i.e. 1-(diaminomethylene)thiouron-1-ium cations and 4-hydroxybenzenesulfonate anions in the crystal is mainly determined by ionic and hydrogen-bonding interactions forming supramolecular network. The possible hydrogen-bonding interactions between cation and anion units were analysed on the basis of molecular orbital calculations. The obtained deuterated analogue crystallises similar as H-compound in the monoclinic system (P21/c) with quite similar lattice parameters. The compound was also characterised by the FT-IR and Raman spectroscopies. The characteristic bands of the functional and skeletal groups of the protiated and deuterated analogue of 1-(diaminomethylene)thiouron-1-ium 4-hydroxybenzenesulfonate are discussed.

Chemical characterization of diesel and hydrotreated vegetable oil (HVO) soot after reactive gas probing using diffuse reflectance FTIR spectroscopy (DRIFTS).

PubMed

Tapia, A; Salgado, M S; Martín, M P; Rodríguez-Fernández, J; Rossi, M J; Cabañas, B

2017-03-01

A chemical characterization of diesel and hydrotreated vegetable oil (HVO) soot has been developed using diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) before and after the reaction with different probe gases. Samples were generated under combustion conditions corresponding to an urban operation mode of a diesel engine and were reacted with probe gas-phase molecules in a Knudsen flow reactor. Specifically, NH 2 OH, O 3 and NO 2 were used as reactants (probes) and selected according to their reactivities towards specific functional groups on the sample surface. Samples of previously ground soot were diluted with KBr and were introduced in a DRIFTS accessory. A comparison between unreacted and reacted soot samples was made in order to establish chemical changes on the soot surface upon reaction. It was concluded that the interface of diesel and HVO soot before reaction mainly consists polycyclic aromatic hydrocarbons, nitro and carbonyl compounds, as well as ether functionalities. The main difference between both soot samples was observed in the band of the C=O groups that in diesel soot was observed at 1719 cm -1 but not in HVO soot. After reaction with probe gases, it was found that nitro compounds remain on the soot surface, that the degree of unsaturation decreases for reacted samples, and that new spectral bands such as hydroxyl groups are observed.

Concentration evolution of pharmaceutically active compounds in raw urban and industrial wastewater.

PubMed

Camacho-Muñoz, Dolores; Martín, Julia; Santos, Juan Luis; Aparicio, Irene; Alonso, Esteban

2014-09-01

The distribution of pharmaceutically active compounds in the environment has been reported in several works in which wastewater treatment plants have been identified as the main source of these compounds to the environment. The concentrations of these compounds in influent wastewater can vary widely not only during the day but also along the year, because of the seasonal-consumption patterns of some pharmaceuticals. However, only few studies have attempted to assess the hourly variability of the concentrations of pharmaceutically active compounds in wastewater. In this work, the distribution and seasonal and hourly variability of twenty-one pharmaceuticals, belonging to seven therapeutic groups, have been investigated in urban and industrial wastewater. The highest concentrations of pharmaceutically active compounds, except salicylic acid, were found in urban wastewater, especially in the case of anti-inflammatory drugs and caffeine. The highest concentrations of salicylic acid were measured in industrial wastewater, reaching concentration levels up to 3295μgL(-)(1). The studied pharmaceutically active compounds showed different distribution patterns during winter and summer periods. Temporal variability of pharmaceutically active compounds during a 24-h period showed a distribution in concordance with their consumption and excretion patterns, in the case of urban wastewater, and with the schedule of industrial activities, in the case of industrial wastewater. Copyright © 2014 Elsevier Ltd. All rights reserved.

VAPOR PRESSURES AND HEATS OF VAPORIZATION OF PRIMARY COAL TARS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eric M. Suuberg; Vahur Oja

1997-07-01

This project had as its main focus the determination of vapor pressures of coal pyrolysis tars. It involved performing measurements of these vapor pressures and from them, developing vapor pressure correlations suitable for use in advanced pyrolysis models (those models which explicitly account for mass transport limitations). This report is divided into five main chapters. Each chapter is a relatively stand-alone section. Chapter A reviews the general nature of coal tars and gives a summary of existing vapor pressure correlations for coal tars and model compounds. Chapter B summarizes the main experimental approaches for coal tar preparation and characterization whichmore » have been used throughout the project. Chapter C is concerned with the selection of the model compounds for coal pyrolysis tars and reviews the data available to us on the vapor pressures of high boiling point aromatic compounds. This chapter also deals with the question of identifying factors that govern the vapor pressures of coal tar model materials and their mixtures. Chapter D covers the vapor pressures and heats of vaporization of primary cellulose tars. Chapter E discusses the results of the main focus of this study. In summary, this work provides improved understanding of the volatility of coal and cellulose pyrolysis tars. It has resulted in new experimentally verified vapor pressure correlations for use in pyrolysis models. Further research on this topic should aim at developing general vapor pressure correlations for all coal tars, based on their molecular weight together with certain specific chemical characteristics i.e. hydroxyl group content.« less

Chemical composition of French mimosa absolute oil.

PubMed

Perriot, Rodolphe; Breme, Katharina; Meierhenrich, Uwe J; Carenini, Elise; Ferrando, Georges; Baldovini, Nicolas

2010-02-10

Since decades mimosa (Acacia dealbata) absolute oil has been used in the flavor and perfume industry. Today, it finds an application in over 80 perfumes, and its worldwide industrial production is estimated five tons per year. Here we report on the chemical composition of French mimosa absolute oil. Straight-chain analogues from C6 to C26 with different functional groups (hydrocarbons, esters, aldehydes, diethyl acetals, alcohols, and ketones) were identified in the volatile fraction. Most of them are long-chain molecules: (Z)-heptadec-8-ene, heptadecane, nonadecane, and palmitic acid are the most abundant, and constituents such as 2-phenethyl alcohol, methyl anisate, and ethyl palmitate are present in smaller amounts. The heavier constituents were mainly triterpenoids such as lupenone and lupeol, which were identified as two of the main components. (Z)-Heptadec-8-ene, lupenone, and lupeol were quantified by GC-MS in SIM mode using external standards and represents 6%, 20%, and 7.8% (w/w) of the absolute oil. Moreover, odorant compounds were extracted by SPME and analyzed by GC-sniffing leading to the perception of 57 odorant zones, of which 37 compounds were identified by their odorant description, mass spectrum, retention index, and injection of the reference compound.

Tetrahydrohyperforin and Octahydrohyperforin Are Two New Potent Inhibitors of Angiogenesis

PubMed Central

Martínez-Poveda, Beatriz; Verotta, Luisella; Bombardelli, Ezio; Quesada, Ana R.; Medina, Miguel Ángel

2010-01-01

Background We have previously shown that hyperforin, a phloroglucinol derivative found in St. John's wort, behaves as a potent anti-angiogenic compound. To identify the reactive group(s) mainly involved in this anti-angiogenic effect, we have investigated the anti-angiogenic properties of a series of stable derivatives obtained by oxidative modification of the natural product. In addition, in the present work we have studied the role of the four carbonyl groups present in hyperforin by investigating the potential of some other chemically stable derivatives. Methodology/Principal Findings The experimental procedures included the analysis of the effects of treatment of endothelial cells with these compounds in cell growth, cell viability, cell migration and zymographic assays, as well as the tube formation assay on Matrigel. Our study with hyperforin and eight derivatives shows that the enolized β-dicarbonyl system contained in the structure of hyperforin has a dominant role in its antiangiogenic activity. On the other hand, two of the tested hyperforin derivatives, namely, tetrahydrohyperforin and octahydrohyperforin, behave as potent inhibitors of angiogenesis. Additional characterization of these compounds included a cell specificity study of their effects on cell growth, as well as the in vivo Matrigel plug assay. Conclusions/Significance These observations could be useful for the rational design and chemical synthesis of more effective hyperforin derivatives as anti-angiogenic drugs. Altogether, the results indicate that octahydrohyperforin is a more specific and slightly more potent antiangiogenic compound than hyperforin. PMID:20224821

Cytotoxic Amides from Fruits of Kawakawa, Macropiper excelsum.

PubMed

Lei, Jeremy; Burgess, Elaine J; Richardson, Alistair T B; Hawkins, Bill C; Baird, Sarah K; Smallfield, Bruce M; van Klink, John W; Perry, Nigel B

2015-08-01

Cytotoxic amides have been isolated from the fruits of the endemic New Zealand medicinal plant kawakawa, Macropiper excelsum (Piperaceae). The main amide was piperchabamide A and this is the first report of this rare compound outside the genus Piper. Eleven other amides were purified including two new compounds with the unusual 3,4-dihydro-1(2H)-pyridinyl group. The new compounds were fully characterized by 2D NMR spectroscopy, which showed a slow exchange between two rotamers about the amide bond, and they were chemically synthesized. In view of the antitumor activity of the related piperlongumine, all of these amides plus four synthetic analogs were tested for cytotoxicity. The most active was the piperine homolog piperdardine, with an IC50 of 14 µM against HT 29 colon cancer cells. Georg Thieme Verlag KG Stuttgart · New York.

The current state of knowledge on the neuroactive compounds that affect the development, mating and reproduction of spiders (Araneae) compared to insects.

PubMed

Sawadro, Marta; Bednarek, Agata; Babczyńska, Agnieszka

2017-06-01

The neuroendocrine system of insects, including the presence of the main neuroactive compounds, and their role in ontogenesis are probably best understood of all the arthropods. Development, metamorphosis, the maturation of the gonads, vitellogenesis and egg production are regulated by hormones (juvenile hormones, ecdysteroids) and neuropeptides. However, knowledge about their presence and functions in spiders is fragmentary. In this paper, we present a summary of the current data about the juvenile hormones, ecdysteroids and neuropeptides in selected groups of arthropods, with particular emphasis on spiders. This is the first article that takes into account the occurrence, action and role of hormones and neuropeptides in spiders. In addition, the suggestions for possible ways to study these compounds in Araneomorphae spiders are unique and cannot be found in the arachnological literature.

Polyphenols in Food: Cancer Prevention and Apoptosis Induction.

PubMed

Sharma, Ashita; Kaur, Mandeep; Katnoria, Jatinder Kaur; Nagpal, Avinash Kaur

2017-10-06

Polyphenols are group of water-soluble organic compounds, mainly of natural origin. The compounds having about 5-7 aromatic rings and more than 12 phenolic hydroxyl groups are classified as polyphenols. These are the antioxidants which protect the body from oxidative damage. In plants, they are the secondary metabolites produced as a defense mechanism against stress factors. Antioxidant property of polyphenols is suggested to provide protection against many diseases associated with reactive oxygen species (ROS), including cancer. Various studies carried out across the world have suggested that polyphenols can inhibit the tumor generation, induce apoptosis in cancer cells and interfere in progression of tumors. This group of wonder compounds is present in surplus in natural plants and food products. Intake of polyphenols through diet can scavenge ROS and thus can help in cancer prevention. The plant derived products can also be used along with conventional chemotherapy to enhance the chemopreventive effects. The present review focuses on various in vitro and in vivo studies carried out to assess the anti-carcinogenic potential of polyphenols present in our food. Also, the pathways involved in cancer chemopreventive effects of various subclasses (flavonoids, lignans, stilbenes and phenolic acids) of polyphenols are discussed. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Characterization of virgin walnut oils and their residual cakes produced from different varieties.

PubMed

Ojeda-Amador, Rosa M; Salvador, María Desamparados; Gómez-Alonso, Sergio; Fregapane, Giuseppe

2018-06-01

This study addresses the composition and properties of different walnut varieties (Chandler, Hartley and Lara), in particular their virgin oils and residual cakes obtained by screw pressing employing different cultivars. Among nuts, walnut (Juglans regia L.) exhibits interesting nutritional value, mainly due to their high content in linoleic acid, phenolic and tocopherol compounds, which show antioxidant and other healthy properties. Valuable results related to fatty acid profile and minor components were observed. Virgin walnut oil is a rich source in linoleic acid (60-62%) and γ-tocopherol (517-554 mg/kg). Moreover, walnuts show a very high content in total phenolic compounds (10,045-12,474 mg/kg; as gallic acid), which contribute to a great antioxidant activity (105-170 mmol/kg for DPPH, and 260-393 mmol/kg for ORAC), being the hydrolysable tannins (2132-4204 mg/kg) and flavanols (796-2433 mg/kg) their main phenolic groups. Aldehydes account for the highest contribution to aromatic volatiles in virgin walnut oil (about 35% of total). As expected, polar phenolic compounds concentrate in the residual cake, after the separation of the oily phase, reaching a content of up to 19,869 mg/kg, leading to potential added value and applications as source of bioactive compounds to this by-product. Copyright © 2018 Elsevier Ltd. All rights reserved.

Synthesis of new amorphous metallic spin glasses

DOEpatents

Haushalter, Robert C.

1988-01-01

Amorphous metallic precipitates having the formula (M.sub.1).sub.a (M.sub.2).sub.b wherein M.sub.1 is at least one transition metal, M.sub.2 is at least one main group metal and the integers "a" and "b" provide stoichiometric balance; the precipitates having a degree of local order characteristic of chemical compounds from the precipitation process and useful electrical and mechanical properties.

Synthesis of new amorphous metallic spin glasses

DOEpatents

Haushalter, Robert C.

1986-01-01

Amorphous metallic precipitates having the formula (M.sub.1).sub.a (M.sub.2).sub.b wherein M.sub.1 is at least one transition metal, M.sub.2 is at least one main group metal and the integers "a" and "b" provide stoichiometric balance; the precipitates having a degree of local order characteristic of chemical compounds from the precipitation process and useful electrical and mechanical properties.

Age differences in visual search for compound patterns: long- versus short-range grouping.

PubMed

Burack, J A; Enns, J T; Iarocci, G; Randolph, B

2000-11-01

Visual search for compound patterns was examined in observers aged 6, 8, 10, and 22 years. The main question was whether age-related improvement in search rate (response time slope over number of items) was different for patterns defined by short- versus long-range spatial relations. Perceptual access to each type of relation was varied by using elements of same contrast (easy to access) or mixed contrast (hard to access). The results showed large improvements with age in search rate for long-range targets; search rate for short-range targets was fairly constant across age. This pattern held regardless of whether perceptual access to a target was easy or hard, supporting the hypothesis that different processes are involved in perceptual grouping at these two levels. The results also point to important links between ontogenic and microgenic change in perception (H. Werner, 1948, 1957).

Molecular-Scale Investigation with ESI-FT-ICR-MS on Fractionation of Dissolved Organic Matter Induced by Adsorption on Iron Oxyhydroxides.

PubMed

Lv, Jitao; Zhang, Shuzhen; Wang, Songshan; Luo, Lei; Cao, Dong; Christie, Peter

2016-03-01

Adsorption by minerals is a common geochemical process of dissolved organic matter (DOM) which may induce fractionation of DOM at the mineral-water interface. Here, we examine the molecular fractionation of DOM induced by adsorption onto three common iron oxyhydroxides using electrospray ionization coupled with Fourier-transform ion cyclotron resonance mass spectrometry (ESI-FT-ICR-MS). Ferrihydrite exhibited higher affinity to DOM and induced more pronounced molecular fractionation of DOM than did goethite or lepidocrocite. High molecular weight (>500 Da) compounds and compounds high in unsaturation or rich in oxygen including polycyclic aromatics, polyphenols and carboxylic compounds had higher affinity to iron oxyhydroxides and especially to ferrihydrite. Low molecular weight compounds and compounds low in unsaturation or containing few oxygenated groups (mainly alcohols and ethers) were preferentially maintained in solution. This study confirms that the double bond equivalence and the number of oxygen atoms are valuable parameters indicating the selective fractionation of DOM at mineral and water interfaces. The results of this study provide important information for further understanding the behavior of DOM in the natural environment.

Experimental Realisation of Elusive Multiple-bonded Aluminium Compounds: A New Horizon in the Aluminium Chemistry.

PubMed

Inoue, Shigeyoshi; Bag, Prasenjit; Weetman, Catherine

2018-05-23

Synthesis and isolation of stable main group compounds featuring multiple bonds has been of keen interest for the last several decades. Multiply bonded complexes were obtained using sterically demanding substituents that provide kinetic and thermodynamic stability. Many of these compounds have unusual structural and electronic properties that challenges the classical concept of covalent multiple bonding. In contrast, analogous aluminium compounds are scarce in spite of its high natural abundance. The parent dialumene (Al2H2) has been calculated to be extremely weak, thus making Al multiple bonds a challenging synthetic target. This review provides an overview of these recent advances in the cutting edge synthetic approaches used to obtain aluminium homo- and heterodiatomic multiply bonded complexes. Additionally, the reactivity of these novel compounds towards various small molecules and reagents will be discussed herein. This review provides an overview on the current progress in aluminium multiple bond chemistry and the careful ligand design required to stabilise these reactive species. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthesis, docking and acetylcholinesterase inhibitory assessment of 2-(2-(4-Benzylpiperazin-1-yl)ethyl)isoindoline-1,3-dione derivatives with potential anti-Alzheimer effects

PubMed Central

2013-01-01

Background Alzheimer’s disease (AD) as neurodegenerative disorder, is the most common form of dementia accounting for about 50-60% of the overall cases of dementia among persons over 65 years of age. Low acetylcholine (ACh) concentration in hippocampus and cortex areas of the brain is one of the main reasons for this disease. In recent years, acetylcholinesterase (AChE) inhibitors like donepezil with prevention of acetylcholine hydrolysis can enhance the duration of action of acetylcholine in synaptic cleft and improve the dementia associated with Alzheimer’s disease. Results Design, synthesis and assessment of anticholinesterase activity of 2-(2-(4-Benzylpiperazin-1-yl)ethyl)isoindoline-1,3-dione derivatives showed prepared compounds can function as potential acetylcholinesterase inhibitor. Among 12 synthesized derivatives, compound 4a with ortho chlorine moiety as electron withdrawing group exhibited the highest potency in these series (IC50 = 0.91 ± 0.045 μM) compared to donepezil (IC50 = 0.14 ± 0.03 μM). The results of the enzyme inhibition test (Ellman test) showed that electron withdrawing groups like Cl, F and NO2 can render the best effect at position ortho and para of the phenyl ring. But compound 4g with methoxy group at position 3(meta) afforded a favorable potency (IC50 = 5.5 ± 0.7 μM). Furthermore, docking study confirmed a same binding mode like donepezil for compound 4a. Conclusions Synthesized compounds 4a-4l could be proposed as potential anticholinesterase agents. PMID:23758724

Fatty acid composition and volatile compounds of caviar from farmed white sturgeon (Acipenser transmontanus).

PubMed

Caprino, Fabio; Moretti, Vittorio Maria; Bellagamba, Federica; Turchini, Giovanni Mario; Busetto, Maria Letizia; Giani, Ivan; Paleari, Maria Antonietta; Pazzaglia, Mario

2008-06-09

The present study was conducted to characterize caviar obtained from farmed white sturgeons (Acipenser transmontanus) subjected to different dietary treatments. Twenty caviar samples from fish fed two experimental diets containing different dietary lipid sources have been analysed for chemical composition, fatty acids and flavour volatile compounds. Fatty acid make up of caviar was only minimally influenced by dietary fatty acid composition. Irrespective of dietary treatments, palmitic acid (16:0) and oleic acid (OA, 18:1 n-9) were the most abundant fatty acid followed by docosahexaenoic acid (DHA, 22:6 n-3) and eicopentaenoic (EPA, 20:5 n-3). Thirty-three volatile compounds were isolated using simultaneous distillation-extraction (SDE) and identified by GC-MS. The largest group of volatiles were represented by aldehydes with 20 compounds, representing the 60% of the total volatiles. n-Alkanals, 2-alkenals and 2,4-alkadienals are largely the main responsible for a wide range of flavours in caviar from farmed white surgeon.

Characterization of organic matter in cloud waters sampled at the puy de Dôme mountain using FT-ICR-MS

NASA Astrophysics Data System (ADS)

Bianco, A.; Chaumerliac, N.; Vaitilingom, M.; Deguillaume, L.; Bridoux, M. C.

2017-12-01

The chemical composition of organic matter in cloud water is highly complex. The organic species result from their dissolution from the gas phase or from the soluble fraction of the particle phase. They are also produced by aqueous phase reactivity. Several low molecular weight organic species have been quantified such as aldehydes and carboxylic acids. Recently, amino acids were also detected in cloud water and their presence is related to the presence of microorganisms. Compounds presenting similarities with high molecular weight organic substances or HULIS found in aerosols were also observed in clouds. Overall, these studies mainly focused on individual compounds or functional groups rather than the complex mixture at the molecular level. This study presents a non-targeted approach to characterize the organic matter in clouds. Samples were collected at the puy de Dôme Mountain (France). Two cloud water samples (June & July 2016) were analyzed using high resolution mass spectrometry (ESI-FT-ICR-MS 9.4T). A reversed solid phase extraction (SPE) procedure was performed to concentrate dissolved organic matter components. Composer (v.1.5.3) software was used to filter the mass spectral data, recalibrate externally the dataset and calculate all possible formulas for detected anions. The first cloud sample (June) resulted from air mass coming from the North (North Sea) while the second one (July) resulted from air mass coming from the West (Atlantic Ocean). Thus, both cloud events derived from marine air masses but were characterized by different hydrogen peroxide concentration and dissolved organic carbon content and were sampled at different periods during the day. Elemental compositions of 6487 and 3284 unique molecular species were identified in each sample. Nitrogen-containing compounds (CHNO compounds), sulfur-containing compounds (CHOS & CHNOS compounds) and other oxygen-containing compounds (CHO compounds) with molecular weights up to 800 Da were detected. The main class is CHNO (53% for both samples) while sulfur-containing compounds represent for the two samples respectively 21 & 14% of the total assigned molecular formulas. CHO compounds molecular formulas are respectively 25 & 32%. Among the two samples, only 2490 molecular formulas were found common to the two samples.

The roles of plant phenolics in defence and communication during Agrobacterium and Rhizobium infection.

PubMed

Bhattacharya, Amita; Sood, Priyanka; Citovsky, Vitaly

2010-09-01

Phenolics are aromatic benzene ring compounds with one or more hydroxyl groups produced by plants mainly for protection against stress. The functions of phenolic compounds in plant physiology and interactions with biotic and abiotic environments are difficult to overestimate. Phenolics play important roles in plant development, particularly in lignin and pigment biosynthesis. They also provide structural integrity and scaffolding support to plants. Importantly, phenolic phytoalexins, secreted by wounded or otherwise perturbed plants, repel or kill many microorganisms, and some pathogens can counteract or nullify these defences or even subvert them to their own advantage. In this review, we discuss the roles of phenolics in the interactions of plants with Agrobacterium and Rhizobium.

(5-n-Butyl-10,20-diiso­butyl­porphyrin­ato)nickel(II)

PubMed Central

Senge, Mathias O.; Dahms, Katja

2014-01-01

The asymmetric unit of the title compound, [Ni(C32H36N4)], contains two independent mol­ecules exhibiting an overall ruffled conformation of the porphyrin macrocycle and differing mainly in the positions of the methyl groups. The average Ni—N bond lengths are 1.912 (2) and 1.910 (2) Å in the two mol­ecules. The mol­ecules form a closely spaced lattice structure in which neighbouring porphyrins are oriented in a nearly perpendicular fashion to each other. The compound was prepared via nucleophilic substitution of (5,15-diiso­butyl­porphyrinato)nickel(II) with n-butyl­lithium. PMID:25161518

Reactive codoping of GaAlInP compound semiconductors

DOEpatents

Hanna, Mark Cooper [Boulder, CO; Reedy, Robert [Golden, CO

2008-02-12

A GaAlInP compound semiconductor and a method of producing a GaAlInP compound semiconductor are provided. The apparatus and method comprises a GaAs crystal substrate in a metal organic vapor deposition reactor. Al, Ga, In vapors are prepared by thermally decomposing organometallic compounds. P vapors are prepared by thermally decomposing phospine gas, group II vapors are prepared by thermally decomposing an organometallic group IIA or IIB compound. Group VIB vapors are prepared by thermally decomposing a gaseous compound of group VIB. The Al, Ga, In, P, group II, and group VIB vapors grow a GaAlInP crystal doped with group IIA or IIB and group VIB elements on the substrate wherein the group IIA or IIB and a group VIB vapors produced a codoped GaAlInP compound semiconductor with a group IIA or IIB element serving as a p-type dopant having low group II atomic diffusion.

Atherton–Todd reaction: mechanism, scope and applications

PubMed Central

Le Corre, Stéphanie S; Berchel, Mathieu; Couthon-Gourvès, Hélène; Haelters, Jean-Pierre

2014-01-01

Summary Initially, the Atherton–Todd (AT) reaction was applied for the synthesis of phosphoramidates by reacting dialkyl phosphite with a primary amine in the presence of carbon tetrachloride. These reaction conditions were subsequently modified with the aim to optimize them and the reaction was extended to different nucleophiles. The mechanism of this reaction led to controversial reports over the past years and is adequately discussed. We also present the scope of the AT reaction. Finally, we investigate the AT reaction by means of exemplary applications, which mainly concern three topics. First, we discuss the activation of a phenol group as a phosphate which allows for subsequent transformations such as cross coupling and reduction. Next, we examine the AT reaction applied to produce fire retardant compounds. In the last section, we investigate the use of the AT reaction for the production of compounds employed for biological applications. The selected examples to illustrate the applications of the Atherton–Todd reaction mainly cover the past 15 years. PMID:24991268

The chemistry of aminoguanidine derivatives - preparation, crystal structure, thermal properties, and molecular docking studies of aminoguanidinium salts of several carboxylic acids

NASA Astrophysics Data System (ADS)

Selvakumar, Rajendran; Geib, Steven J.; Muthu Sankar, Aathi; Premkumar, Thathan; Govindarajan, Subbaiah

2015-11-01

The reaction of aminoguanidine bicarbonate (Amg) with oxamic, oxalic, malonic and sulfoacetic acids yielded (AmgH)H2NOC-COO (1), OOC-CONHNHC(NH2)NH2 (2) (AmgH)HOOC-CH2-COO (3) and O3S-CH2-CONHNHC(NH2)NH2 (4), respectively. For the first time, we studied the salt-forming ability of aminoguanidine with several carboxylic acids, such as oxamic, oxalic, malonic and sulphoacetic acids. We also compared the structural and thermal properties of these salts. Oxamic and malonic acids form only mono-aminoguanidinium salts, whereas oxalic acid mainly forms di-aminoguanidinium oxalate. In addition, oxalic acid forms guanylhydrazido-oxalic acid which exists as zwitter ion. Unlike other acids, sulfoacetic acid readily forms only the zwitter ionic salts (2-guanylhydrazido-oxo-methanesulfonic acid) rather than the usual simple salt. This result may be a result of the highly acidic nature of the sulfonic group, which favors acid catalyzed condensation. More significantly, for the first time, the ability guanylhydrazido-oxalic acid (2) and 2-guanylhydrazido-oxo-methanesulfonic acid (4) to inhibit human butyrylcholinesterase (human BChE) receptor has been studied with a molecular docking approach. The binding of the compounds to human BChE was examined as it is crucial to understanding the biological significance of aminoguanidine derivatives. The compounds were identified and characterized by analytical, FT-IR spectroscopic and thermal studies. Furthermore, the structures of compounds 1, 2 and 4 were confirmed by single X-ray diffraction studies. Compounds 1 and 2 crystallized in a monoclinic crystal system with P21/c and Cc space groups, respectively, whereas compound 4 crystalized in an orthorhombic system with a Pbca space group. All the compounds (1-4) underwent endo- followed by exothermic decomposition in the temperature range from 130 to 600 °C to yield gaseous products.

Synthesis of new amorphous metallic spin glasses

DOEpatents

Haushalter, R.C.

1985-02-11

Disclosed are: amorphous metallic precipitates having the formula (M/sub 1/)/sub a/(M/sub 2/)/sub b/ wherein M/sub 1/ is at least one transition metal, M/sub 2/ is at least one main group metal and the integers ''a'' and ''b'' provide stoichiometric balance; the precipitates having a degree of local order characteristic of chemical compounds from the precipitation process and useful electrical and mechanical properties.

Characterization of microwave liquefied bamboo residue and its potential use in the generation of nanofibrillated cellulosic fiber

Treesearch

Jiulong Xie; Chung Hse; Chunjie Li; Todd F. Shupe; Tingxing Hu; Jinqiu Qi; Cornelis F. De Hoop

2016-01-01

Bamboo raw feedstocks with large particle size (20−80 mesh) were subjected to a microwave liquefaction system, and the liquefied products were separated into biopolyols and liquefied residues. Biopolyols were first analyzed by gas chromatography mass spectrometry (GC−MS), and the main components were sugar derivatives with 2−4 hydroxyl groups and phenolic compounds...

Chemical composition of individual aerosol particles in workplace air during production of manganese alloys.

PubMed

Gunst, S; Weinbruch, S; Wentzel, M; Ortner, H M; Skogstad, A; Hetland, S; Thomassen, Y

2000-02-01

Aerosol particle samples were collected at ELKEM ASA ferromanganese (FeMn) and silicomanganese (SiMn) smelters at Porsgrunn, Norway, during different production steps: raw material mixing, welding of protective steel casings, tapping of FeMn and slag, crane operation moving the ladles with molten metal, operation of the Metal Oxygen Refinement (MOR) reactor and casting of SiMn. Aerosol fractions were assessed for the analysis of the bulk elemental composition as well as for individual particle analysis. The bulk elemental composition was determined by inductively coupled plasma atomic emission spectrometry. For individual particle analysis, an electron microprobe was used in combination with wavelength-dispersive techniques. Most particles show a complex composition and cannot be attributed to a single phase. Therefore, the particles were divided into six groups according to their chemical composition: Group I, particles containing mainly metallic Fe and/or Mn; Group II, slag particles containing mainly Fe and/or Mn oxides; Group III, slag particles consisting predominantly of oxidized flux components such as Si, Al, Mg, Ca, Na and K; Group IV, particles consisting mainly of carbon; Group V, mixtures of particles from Groups II, III and IV; Group VI, mixtures of particles from Groups II and III. In raw material mixing, particles originating from the Mn ores were mostly found. In the welding of steel casings, most particles were assigned to Group II, Mn and Fe oxides. During the tapping of slag and metal, mostly slag particles from Group III were found (oxides of the flux components). During movement of the ladles, most particles came from Group II. At the MOR reactor, most of the particles belonged to the slag phase consisting of the flux components (Group III). The particles collected during the casting of SiMn were mainly attributed to the slag phase (Groups III and V). Due to the compositional complexity of the particles, toxicological investigations on the kinetics of pure compounds may not be easily associated with the results of this study.

Characterization of organic compounds in biochars derived from municipal solid waste.

PubMed

Taherymoosavi, Sarasadat; Verheyen, Vince; Munroe, Paul; Joseph, Stephen; Reynolds, Alicia

2017-09-01

Municipal solid waste (MSW) generation has been growing in many countries, which has led to numerous environmental problems. Converting MSW into a valuable biochar-based by-product can manage waste and, possibly, improve soil fertility, depending on the soil properties. In this study, MSW-based biochars, collected from domestic waste materials and kerbsides in two Sydney's regions, were composted and pyrolysed at 450°C, 550°C and 650°C. The characteristics of the organic components and their interactions with mineral phases were investigated using a range of analytical techniques, with special attention given to polycyclic aromatic hydrocarbons and heavy metal concentrations. The MSW biochar prepared at 450°C contained the most complex organic compounds. The highest concentration of fixed C, indicating the stability of biochar, was detected in the high-temperature-biochar. Microscopic analysis showed development of pores and migration of mineral phases, mainly Ca/P/O-rich phases, into the micro-pores and Si/Al/O-rich phases on the surface of the biochar in the MSW biochar produced at 550°C. Amalgamation of organic phases with mineral compounds was observed, at higher pyrolysis temperatures, indicating chemical reactions between these two phases at 650°C. XPS analysis showed the main changes occurred in C and N bonds. During heat treatment, N-C/C=N functionalities decomposed and oxidized N configurations, mainly pyridine-N-oxide groups, were formed. The majority of the dissolved organic carbon fraction in both MSW biochar produced at 450°C and 550°C was in the form of building blocks, whereas LMW acids was the main fraction in high-temperature-biochar (59.9%). Copyright © 2017 Elsevier Ltd. All rights reserved.

Bioactive compounds and sensory quality of black and white mulberries grown in Spain.

PubMed

Calín-Sánchez, Angel; Martínez-Nicolás, Juan José; Munera-Picazo, Sandra; Carbonell-Barrachina, Angel A; Legua, Pilar; Hernández, Francisca

2013-12-01

The objective of this study was to evaluate and compare, for the first time, white and black mulberry species in terms of main phytochemical, volatile composition and sensory profile characteristics in eight Spanish clones. The results showed that black and white mulberry species displayed significant different characteristics. PLS analysis has allowed grouping of the clones into four groups (i) MA1, MA2 and MN2, (ii) MN3 and MN4, (iii) MA3 and MA4, and (iv) MN1. Experimental results proved that Spanish mulberries have potential for fresh consumption due to their high antioxidant capacity (10.7-86.1 mg Trolox 100 g(-1)), polyphenol (76.7-180 mg gallic acid 100 g(-1)) and ellagic acid content (8.7-15.5 mg 100 g(-1)) as well as considerable amount of volatile compounds (35) with desirable attributes, which were scored high by a trained panel. Cultivars from the Morus nigra species seem to provide fruits with higher content of bioactive compounds and better aptitude for fresh consumption than Morus alba. Differences among the species should be attributed to genetics because they were cultivated under same conditions.

Correlation between the length reduction of carbon nanotubes and the electrical percolation threshold of melt compounded polyolefin composites.

PubMed

Vasileiou, Alexandros A; Kontopoulou, Marianna; Gui, Hua; Docoslis, Aristides

2015-01-28

The objectives of this work are to quantify the degree of multiwalled carbon nanotube (MWCNT) length reduction upon melt compounding and to demonstrate unambiguously that the length reduction is mainly responsible for the increase in electrical percolation threshold of the resulting composites. Polyolefin matrices of varying viscosities and different functional groups are melt compounded with MWCNTs. A simple method is developed to solubilize the polymer matrix and isolate the MWCNTs, enabling detailed imaging analysis. In spite of the perceived strength of the MWCNTs, the results demonstrate that the shear forces developed during melt mixing are sufficient to cause significant nanotube breakage and length reduction. Breakage is promoted when higher MWCNT contents are used, due to increased probability of particle collisions. Furthermore, the higher shear forces transmitted to the nanotubes in the presence of higher matrix viscosities and functional groups that promote interfacial interactions, shift the nanotube distribution toward smaller sizes. The length reduction of the MWCNTs causes significant increases in the percolation threshold, due to the loss of interconnectivity, which results in fewer conductive pathways. These findings are validated by comparing the experimental percolation threshold values with those predicted by the improved interparticle distance theoretical model.

Circular dichroism and optical absorption spectra of mononuclear and trinuclear chiral Cu(II) amino-alcohol coordinated compounds: A combined theoretical and experimental study

NASA Astrophysics Data System (ADS)

Valencia, Israel; Ávila-Torres, Yenny; Barba-Behrens, Norah; Garzón, Ignacio L.

2015-04-01

Studies on the physicochemical properties of biomimetic compounds of multicopper oxidases are fundamental to understand their reaction mechanisms and catalytic behavior. In this work, electronic, optical, and chiroptical properties of copper(II) complexes with amino-alcohol chiral ligands are theoretically studied by means of time-dependent density functional theory. The calculated absorption and circular dichroism spectra are compared with experimental measurements of these spectra for an uncoordinated pseudoephedrine derivative, as well as for the corresponding mononuclear and trinuclear copper(II)-coordinated complexes. This comparison is useful to gain insights into their electronic structure, optical absorption and optical activity. The optical absorption and circular dichroism bands of the pseudoephedrine derivative are located in the UV-region. They are mainly due to transitions originated from n to π anti-bonding orbitals of the alcohol and amino groups, as well as from π bonding to π anti-bonding orbitals of carboxyl and phenyl groups. In the case of the mononuclear and trinuclear compounds, additional signals in the visible spectral region are present. In both systems, the origin of these bands is due to charge transfer from ligand to metal and d-d transitions.

Mechanism-based risk assessment strategy for drug-induced cholestasis using the transcriptional benchmark dose derived by toxicogenomics.

PubMed

Kawamoto, Taisuke; Ito, Yuichi; Morita, Osamu; Honda, Hiroshi

2017-01-01

Cholestasis is one of the major causes of drug-induced liver injury (DILI), which can result in withdrawal of approved drugs from the market. Early identification of cholestatic drugs is difficult due to the complex mechanisms involved. In order to develop a strategy for mechanism-based risk assessment of cholestatic drugs, we analyzed gene expression data obtained from the livers of rats that had been orally administered with 12 known cholestatic compounds repeatedly for 28 days at three dose levels. Qualitative analyses were performed using two statistical approaches (hierarchical clustering and principle component analysis), in addition to pathway analysis. The transcriptional benchmark dose (tBMD) and tBMD 95% lower limit (tBMDL) were used for quantitative analyses, which revealed three compound sub-groups that produced different types of differential gene expression; these groups of genes were mainly involved in inflammation, cholesterol biosynthesis, and oxidative stress. Furthermore, the tBMDL values for each test compound were in good agreement with the relevant no observed adverse effect level. These results indicate that our novel strategy for drug safety evaluation using mechanism-based classification and tBMDL would facilitate the application of toxicogenomics for risk assessment of cholestatic DILI.

Biogenic volatile organic compound (BVOC) emissions from forested areas in Turkey: determination of specific emission rates for thirty-one tree species.

PubMed

Aydin, Yagmur Meltem; Yaman, Baris; Koca, Husnu; Dasdemir, Okan; Kara, Melik; Altiok, Hasan; Dumanoglu, Yetkin; Bayram, Abdurrahman; Tolunay, Doganay; Odabasi, Mustafa; Elbir, Tolga

2014-08-15

Normalized biogenic volatile organic compound (BVOC) emission rates for thirty one tree species that cover the 98% of national forested areas in Turkey were determined. Field samplings were performed at fourteen different forested areas in Turkey using a specific dynamic enclosure system. The selected branches of tree species were enclosed in a chamber consisted of a transparent Nalofan bag. The air-flows were sampled from both inlet and outlet of the chamber by Tenax-filled sorbent tubes during photosynthesis of trees under the presence of sunlight. Several environmental parameters (temperature, humidity, photosynthetically active radiation-PAR, and CO2) were continuously monitored inside and outside the enclosure chamber during the samplings. Collected samples were analyzed using a gas chromatography mass spectrometry (GC/MS) system equipped with a thermal desorber (TD). Sixty five BVOCs classified in five major groups (isoprene, monoterpenes, sesquiterpenes, oxygenated sesquiterpenes, and other oxygenated compounds) were analyzed. Emission rates were determined by normalization to standard conditions (1000 μmol/m(2)s PAR and 30 °C temperature for isoprene and 30 °C temperature for the remaining compounds). In agreement with the literature, isoprene was mostly emitted by broad-leaved trees while coniferous species mainly emitted monoterpenes. Several tree species such as Sweet Chestnut, Silver Lime, and European Alder had higher monoterpene emissions although they are broad-leaved species. High isoprene emissions were also observed for a few coniferous species such as Nordmann Fir and Oriental Spruce. The highest normalized total BVOC emission rate of 27.1 μg/gh was observed for Oriental Plane while South European Flowering Ash was the weakest BVOC emitter with a total normalized emission rate of 0.031 μg/gh. Monoterpene emissions of broad-leaved species mainly consisted of sabinene, limonene and trans-beta-ocimene, while alpha-pinene, beta-pinene and beta-myrcene were generally emitted by coniferous species. Oxygenated compounds were the third most prominent BVOC group and sesquiterpenes had slightly lower contributions. Copyright © 2014 Elsevier B.V. All rights reserved.

Structural characterization and chemical classification of some bryophytes found in Latvia.

PubMed

Maksimova, Viktorija; Klavina, Laura; Bikovens, Oskars; Zicmanis, Andris; Purmalis, Oskars

2013-07-01

Bryophytes are the second largest taxonomic group in the plant kingdom; yet, studies conducted to better understand their chemical composition are rare. The aim of this study was to characterize the chemical composition of bryophytes common in Northern Europe by using elemental, spectral, and non-destructive analytical methods, such as Fourier transform IR spectrometry (FT-IR), solid-phase (13) C-NMR spectrometry, and pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS), for the purpose of investigating their chemotaxonomic relationships on the basis of chemical-composition data. The results of all these analyses showed that bryophytes consist mainly of carbohydrates. Judging by FT-IR spectra, the OH groups in combination of CO groups were the most abundant groups. The (13) C-NMR spectra provided information on the presence of such compounds as phenolics and lipids. It was found that the amount of phenolic compounds in bryophytes is relatively small. This finding definitely confirmed the absence of lignin in the studied bryophytes. Cluster analysis was used to better understand differences in the chemical composition of bryophyte samples and to evaluate possible usage of these methods in the chemotaxonomy of bryophytes. Copyright © 2013 Verlag Helvetica Chimica Acta AG, Zürich.

Fluoroalkenylphosphonates

NASA Astrophysics Data System (ADS)

Kadyrov, A. A.; Rokhlin, E. M.

1988-09-01

In this review we survey the methods for the preparation of derivatives of fluoroalkenylphosphonic acid and their reactions. The main methods for obtaining these compounds are based on the reactions of fluoroolefins with phosphites and also on the elimination of halogens, hydrogen halides and alkyl halides from fluoroalkylphosphonates or fluorine-containing phosphorus ylides. The chemical properties of fluoroalkenylphosphonates are due to the combined effect of the fluorine atoms and the phosphonate group. Their reactions with different reagents leads to modifications of the phosphonate group, addition to the C=C bond, replacement of the vinyl halogen atom, and cleavage of the C-P bond. The bibliography includes 96 references.

Action of plant proteinase inhibitors on enzymes of physiopathological importance.

PubMed

Oliva, Maria Luiza V; Sampaio, Misako U

2009-09-01

Obtained from leguminous seeds, various plant proteins inhibit animal proteinases, including human, and can be considered for the development of compounds with biological activity. Inhibitors from the Bowman-Birk and plant Kunitz-type family have been characterized by proteinase specificity, primary structure and reactive site. Our group mostly studies the genus Bauhinia, mainly the species bauhinioides, rufa, ungulata and variegata. In some species, more than one inhibitor was characterized, exhibiting different properties. Although proteins from this group share high structural similarity, they present differences in proteinase inhibition, explored in studies using diverse biological models.

Single-Step Transepithelial PRK vs Alcohol-Assisted PRK in Myopia and Compound Myopic Astigmatism Correction.

PubMed

Kaluzny, Bartlomiej J; Cieslinska, Iwona; Mosquera, Samuel A; Verma, Shwetabh

2016-02-01

Transepithelial photorefractive keratectomy (tPRK), where both the epithelium and stroma are removed in a single-step, is a relatively new procedure of laser refractive error correction. This study compares the 3-month results of myopia and compound myopic astigmatism correction by tPRK or conventional alcohol-assisted PRK (aaPRK).This prospective, nonrandomized, case-control study recruited 148 consecutive patients; 93 underwent tPRK (173 eyes) and 55 aaPRK (103 eyes). Refractive results, predictability, safety, and efficacy were evaluated during the 3-month follow-up. The main outcome measures were uncorrected distance visual acuity (UDVA), corrected distance visual acuity (CDVA), and mean refractive spherical equivalent (MRSE).Mean preoperative MRSE was -4.30 ± 1.72 D and -4.33 ± 1.96 D, respectively (P = 0.87). The 3-month follow-up rate was 82.1% in the tPRK group (n = 145) and 86.4% in aaPRK group (n = 90), P = 0.81. Postoperative UDVA was 20/20 or better in 97% and 94% of eyes, respectively (P = 0.45). In the tPRK and aaPRK groups, respectively, 13% and 21% of eyes lost 1 line of CDVA, and 30% and 31% gained 1 or 2 lines (P = 0.48). Mean postoperative MRSE was -0.14 ± 0.26 D in the tPRK group and -0.12 ± 0.20 D in the aaPRK group (P = 0.9). The correlation between attempted versus achieved MRSE was equally high in both groups.Single-step transepithelial PRK and conventional PRK provide very similar results 3 months postoperatively. These procedures are predictable, effective, and safe for correction of myopia and compound myopic astigmatism.

The ab-initio density matrix renormalization group in practice.

PubMed

Olivares-Amaya, Roberto; Hu, Weifeng; Nakatani, Naoki; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic

2015-01-21

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

Microbial cell-free extracts as sources of enzyme activities to be used for enhancement flavor development of ewe milk cheese.

PubMed

Calasso, Maria; Mancini, Leonardo; Di Cagno, Raffaella; Cardinali, Gianluigi; Gobbetti, Marco

2015-09-01

Freeze-dried cell-free extracts (CFE) from Lactobacillus casei LC01, Weissella cibaria 1XF5, Hafnia alvei Moller ATCC 51815, and Debaryomyces hansenii LCF-558 were used as sources of enzyme activities for conditioning the ripening of ewe milk cheese. Compared with control cheese (CC), CFE did not affect the gross composition and the growth of the main microbial groups of the cheeses. As shown through urea-PAGE electrophoresis of the pH 4.6-soluble nitrogen fraction and the analysis of free AA, the secondary proteolysis of the cheeses with CFE added was markedly differed from that of the CC. Compared with CC, several enzyme activities were higher in the water-soluble extracts from cheeses made with CFE. In agreement, the levels of 49 volatile compounds significantly differentiated CC from the cheeses made with CFE. The level of some alcohols, ketones, sulfur compounds, and furans were the lowest in the CC, whereas most aldehydes were the highest. Each CFE seemed to affect a specific class of chemical compounds (e.g., the CFE from H. alvei ATCC 51815 mainly influenced the synthesis of sulfur compounds). Apart from the microbial source used, the cheeses with the addition of CFE showed higher score for acceptability than the control cheese. Cheese ripening was accelerated or conditioned using CFE as sources of tailored enzyme activities. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Influence of methyl and propyl groups on the vibrational spectra of two imidazolium ionic liquids and their non-ionic precursors

NASA Astrophysics Data System (ADS)

Haddad, Boumediene; Mokhtar, Drai; Goussem, Mimanne; Belarbi, El-habib; Villemin, Didier; Bresson, Serge; Rahmouni, Mustapha; Dhumal, Nilesh R.; Kim, Hyung J.; Kiefer, Johannes

2017-04-01

Imidazolium-based ionic liquids (ILs) are usually synthesized using non-ionic imidazole compounds as precursors. While the ILs have been extensively studied in the past, the precursors was not paid much attention to. The structural analysis of the precursors, however, may offer an opportunity to better understand the behavior of the ionic compounds of interest. In this paper, a comparative study of two ionic liquids and their imidazole precursors is presented. The precursors 1-methylimidazole [1-MIM] and 1,2-dimethylimidazole [1,2-DMIM] are compared in order to explain the influences of the methyl group at the C(2) position (methylation). Since the imidazole compounds are non-ionic, the spectroscopic properties of [1-MIM] and [1,2-DMIM] are not affected by cation-anion interactions. In addition, the products obtained by alkylation using propyl iodide leading to the corresponding IL compounds 1-methyl-3-propylimidazolium iodide [1-MPrIM+][I-] and 1,2-dimethyl-3-propylimidazolium iodide [1,2-DMPrIM+][I-] were studied. For this purpose, vibrational spectroscopy in terms of FT-Raman and FTIR in the wavenumber range from [45 to 3500 cm-1] and from [600 to 4000 cm-1], respectively, was performed. Moreover, to aid the spectral assignment, density functional theory (DFT) calculations were carried out. The aim was to investigate the vibrational structure, to understand the effects of the propyl group at the N(3) and of the methyl group at the C(2) position, and to analyze the resulting cation-anion interactions. The data indicate that the iodide ion predominantly interacts with the C(2)sbnd H group via hydrogen bonding. Upon methylation, the C(4/5)sbnd H moiety becomes the main interaction site. However, an interaction takes place only with one of the two hydrogen atoms resulting in a split of the initially degenerate CH stretching modes.

Experimental and theoretical investigation on the molecular structure, spectroscopic and electric properties of 2,4-dinitrodiphenylamine, 2-nitro-4-(trifluoromethyl)aniline and 4-bromo-2-nitroaniline

NASA Astrophysics Data System (ADS)

Hernández-Paredes, Javier; Hernández-Negrete, Ofelia; Carrillo-Torres, Roberto C.; Sánchez-Zeferino, Raúl; Duarte-Moller, Alberto; Alvarez-Ramos, Mario E.

2015-10-01

2,4-Dinitrodiphenylamine (I), 2-nitro-4-(trifluoromethyl)aniline (II) and 4-bromo-2-nitroaniline (III) have been investigated by DFT and experimental FTIR, Raman and UV-Vis spectroscopies. The gas-phase molecular geometries were consistent with similar compounds already reported in the literature. From the vibrational analysis, the main functional groups were identified and their absorption bands were assigned. Some differences were found between the calculated and the experimental UV-Vis spectra. These differences were analyzed and explained in terms of the TD-DFT/B3LYP limitations, which were mainly attributed to charge-transfer (CT) effects. These findings were in agreement with previous works, which reported that TD-DFT/B3LYP calculations diverge from experimental results when the electronic transitions involve CT. Despite this, TD-DFT/B3LYP calculations provided satisfactory results and a detailed description of the electronic transitions involved in the absorption bands of the UV-Vis spectra. In terms of the NLO properties, it was found that compound (I) is a good candidate for NLO applications and deserves further study due to its good β values. However, the β values for compounds (II) and (III) were negatively affected compared to those found on o-nitroaniline.

Occurrence of emerging pollutants in urban wastewater and their removal through biological treatment followed by ozonation.

PubMed

Rosal, Roberto; Rodríguez, Antonio; Perdigón-Melón, José Antonio; Petre, Alice; García-Calvo, Eloy; Gómez, María José; Agüera, Ana; Fernández-Alba, Amadeo R

2010-01-01

This work reports a systematic survey of over seventy individual pollutants in a Sewage Treatment Plant (STP) receiving urban wastewater. The compounds include mainly pharmaceuticals and personal care products, as well as some metabolites. The quantification in the ng/L range was performed by Liquid Chromatography-QTRAP-Mass Spectrometry and Gas Chromatography coupled to Mass Spectrometry. The results showed that paraxanthine, caffeine and acetaminophen were the main individual pollutants usually found in concentrations over 20 ppb. N-formyl-4-amino-antipiryne and galaxolide were also detected in the ppb level. A group of compounds including the beta-blockers atenolol, metoprolol and propanolol; the lipid regulators bezafibrate and fenofibric acid; the antibiotics erythromycin, sulfamethoxazole and trimethoprim, the antiinflammatories diclofenac, indomethacin, ketoprofen and mefenamic acid, the antiepileptic carbamazepine and the antiacid omeprazole exhibited removal efficiencies below 20% in the STP treatment. Ozonation with doses lower than 90 microM allowed the removal of many individual pollutants including some of those more refractory to biological treatment. A kinetic model allowed the determination of second order kinetic constants for the ozonation of bezafibrate, cotinine, diuron and metronidazole. The results show that the hydroxyl radical reaction was the major pathway for the oxidative transformation of these compounds. (c) 2009 Elsevier Ltd. All rights reserved.

Geochemical Fate and Transport of Sildenafil and Vardenafil

NASA Astrophysics Data System (ADS)

Richter, L.; Boudinot, G.; Vulava, V. M.; Cory, W. C.

2015-12-01

The geochemical fate of pharmaceuticals and their degradation products is a developing environmental field. The geologic, chemical, and biological fate of these pollutants has become very relevant with the increase in human population and the resulting increase in pollutant concentrations in the environment. In this study, we focus on sildenafil (SDF) and vardenafil (VDF), active compounds in Viagra and Levitra, respectively, two commonly used erectile dysfunction drugs. The main objective is to determine the sorption potential and transport behavior of these two compounds in natural soils. Both SDF and VDF are complex organic molecules with multiple amine functional groups in their structures. Two types of natural acidic soils (pH≈4.5), an organic-rich soil (7.6% OM) and clay-rich soil (5.1% clay) were used in this study to determine which soil components influence sorption behavior of both compounds. Sorption isotherms measured using batch reactors were nearly linear, but sorption was stronger in soil that contained higher clay content. Both compounds have multiple pKas due to the amine functional groups, the relevant pKas of SDF are 5.97 and 7.27, and those of VDF's are 4.72 and 6.21. These values indicate that these compounds likely behave as cations in soil suspensions and hence were strongly sorbed to negatively-charged clay minerals present in both soils. The clay composition in both soils is predominantly kaolinite with smaller amount of montmorillonite, both of which have a predominantly negative surface charge. Transport experiments using glass chromatography columns indicated that both compounds were more strongly retarded in the clay-rich soils. Breakthrough curves from the transport experiments were modeled using convection-dispersion transport equations. The organic matter in the soil seemed to play a less dominant role in the geochemistry in this study, but is likely to transform both compounds into derivative compounds as seen in other studies.

Preparation and characterization of mechanically alloyed AB3-type based material LaMg2Ni5Al4 and its solid-gaz hydrogen storage reaction

NASA Astrophysics Data System (ADS)

Jaafar, Hassen; Aymard, Luc; Dachraoui, Walid; Demortière, Arnaud; Abdellaoui, Mohieddine

2018-04-01

We developed in the present paper the synthesis of a new AB3-type compound LaMg2Ni5Al4 by mechanical alloying (MA) process. ​​X-ray diffraction analysis (XRD) was used to determine the structural properties and the phase evolution of the powder mixtures. Two different synthesis pathways have been investigated. The first starting from elemental metals and the second from a mixture of two binary compounds LaNi5 (CaCu5-type structure, P6/mmm space group) and Al(Mg) solid solution (cubic Fm-3 m space group). The results show multiphase alloys which contain LaMg2Ni5Al4 main phase with hexagonal PuNi3-type structure (R-3 m space group). Rietveld analysis shows that using a planetary ball mill, we obtain a good yield of LaMg2Ni5Al4 compound after 5 h of mechanical alloying for both synthesis pathways. TEM analysis confirmed XRD results. SEM-EDX analysis of the final product was in agreement with the nominal chemical formula. A setup of possible solid-gaz hydrogenation reaction will be described so far at the end of this work. Electrochemical results demonstrate evidence on hydrogen absorption in the AB3 material and the discharge capacity was equal to 5.9 H/f.u.

Organic Redox Species in Aqueous Flow Batteries: Redox Potentials, Chemical Stability and Solubility

PubMed Central

Wedege, Kristina; Dražević, Emil; Konya, Denes; Bentien, Anders

2016-01-01

Organic molecules are currently investigated as redox species for aqueous low-cost redox flow batteries (RFBs). The envisioned features of using organic redox species are low cost and increased flexibility with respect to tailoring redox potential and solubility from molecular engineering of side groups on the organic redox-active species. In this paper 33, mainly quinone-based, compounds are studied experimentially in terms of pH dependent redox potential, solubility and stability, combined with single cell battery RFB tests on selected redox pairs. Data shows that both the solubility and redox potential are determined by the position of the side groups and only to a small extent by the number of side groups. Additionally, the chemical stability and possible degradation mechanisms leading to capacity loss over time are discussed. The main challenge for the development of all-organic RFBs is to identify a redox pair for the positive side with sufficiently high stability and redox potential that enables battery cell potentials above 1 V. PMID:27966605

Organic Redox Species in Aqueous Flow Batteries: Redox Potentials, Chemical Stability and Solubility

NASA Astrophysics Data System (ADS)

Wedege, Kristina; Dražević, Emil; Konya, Denes; Bentien, Anders

2016-12-01

Organic molecules are currently investigated as redox species for aqueous low-cost redox flow batteries (RFBs). The envisioned features of using organic redox species are low cost and increased flexibility with respect to tailoring redox potential and solubility from molecular engineering of side groups on the organic redox-active species. In this paper 33, mainly quinone-based, compounds are studied experimentially in terms of pH dependent redox potential, solubility and stability, combined with single cell battery RFB tests on selected redox pairs. Data shows that both the solubility and redox potential are determined by the position of the side groups and only to a small extent by the number of side groups. Additionally, the chemical stability and possible degradation mechanisms leading to capacity loss over time are discussed. The main challenge for the development of all-organic RFBs is to identify a redox pair for the positive side with sufficiently high stability and redox potential that enables battery cell potentials above 1 V.

Organic Redox Species in Aqueous Flow Batteries: Redox Potentials, Chemical Stability and Solubility.

PubMed

Wedege, Kristina; Dražević, Emil; Konya, Denes; Bentien, Anders

2016-12-14

Organic molecules are currently investigated as redox species for aqueous low-cost redox flow batteries (RFBs). The envisioned features of using organic redox species are low cost and increased flexibility with respect to tailoring redox potential and solubility from molecular engineering of side groups on the organic redox-active species. In this paper 33, mainly quinone-based, compounds are studied experimentially in terms of pH dependent redox potential, solubility and stability, combined with single cell battery RFB tests on selected redox pairs. Data shows that both the solubility and redox potential are determined by the position of the side groups and only to a small extent by the number of side groups. Additionally, the chemical stability and possible degradation mechanisms leading to capacity loss over time are discussed. The main challenge for the development of all-organic RFBs is to identify a redox pair for the positive side with sufficiently high stability and redox potential that enables battery cell potentials above 1 V.

Ladder Polyether Synthesis via Epoxide-Opening Cascades Directed by a Disappearing Trimethylsilyl Group

PubMed Central

Heffron, Timothy P.; Simpson, Graham L.; Merino, Estibaliz; Jamison, Timothy F.

2010-01-01

Epoxide-opening cascades offer the potential to construct complex polyether natural products expeditiously and in a manner that emulates the biogenesis proposed for these compounds. Herein we provide a full account of our development of a strategy that addresses several important challenges of such cascades. The centerpiece of the method is a trimethylsilyl (SiMe3) group that serves several purposes and leaves no trace of itself by the time the cascade has come to an end. The main function of the SiMe3 group is to dictate the regioselectivity of epoxide opening. This strategy is the only general method of effecting endo-selective cascades under basic conditions. PMID:20302314

Metal hydride compositions and lithium ion batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Young, Kwo; Nei, Jean

Heterogeneous metal hydride (MH) compositions comprising a main region comprising a first metal hydride and a secondary region comprising one or more additional components selected from the group consisting of second metal hydrides, metals, metal alloys and further metal compounds are suitable as anode materials for lithium ion cells. The first metal hydride is for example MgH.sub.2. Methods for preparing the composition include coating, mechanical grinding, sintering, heat treatment and quenching techniques.

Solid-phase extraction element based on epoxy polymer monolith for determination of polar organic compounds in aqueous media.

PubMed

Takahashi, Tadashi; Odagiri, Kayo; Watanabe, Atsushi; Watanabe, Chuichi; Kubo, Takuya; Hosoya, Ken

2011-10-01

A solid-phase extraction element based on epoxy polymer monolith was fabricated for sorptive enrichment of polar compounds from liquid and gaseous samples. After ultrasonication of the element in an aqueous solution for a given period of time, the thermal desorption (TD) using a pyrolyzer with gas chromatography/mass spectrometry (GC/MS), in which TD temperature was programmed from 50 to 250 °C for the analytes absorbed in the element, was used to evaluate the element for basic extraction performance using the aqueous standard mixtures consisting of compounds having varied polarities such as hexanol, isoamyl acetate, linalool, furfural and decanoic acid, in concentrations ranging from 10 μg/L to 1 mg/L. Excellent linear relationships were observed for all compounds in the standard mixture, except decanoic acid. In the extraction of beverages such as red wine, the extraction element showed stronger adsorption characteristics for polar compounds such as alcohols and acids than a non-polar polydimethylsiloxane-based element. This feature is derived from the main polymer structure along with hydroxyl and amino groups present in the epoxy-based monolith polymer matrix. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The Compositional HJ-Biplot—A New Approach to Identifying the Links among Bioactive Compounds of Tomatoes

PubMed Central

Hernández Suárez, Marcos; Molina Pérez, Daniel; Rodríguez-Rodríguez, Elena M.; Díaz Romero, Carlos; Espinosa Borreguero, Francisco; Galindo-Villardón, Purificación

2016-01-01

Tomatoes have been described as a functional food because of their particular composition of different bioactive compounds. In this study, the proximate composition, minerals and trace elements, and antioxidant compounds were determined in two tomato cultivars (Mariana and Dunkan) that were grown in Gran Canaria (Spain) either conventionally or hydroponically. Although compositional data of this type require being subjected to the specific statistical techniques of compositional analysis, this approach has not usually been considered in this context. In the present case, a compositional Mann–Whitney U test of the data showed significant differences for each factor (cultivar and cultivation system) in several of the compositional variables studied. For the differences between cultivars, these parameters were the protein, Mg, lycopene, ascorbic acid, citric acid, and fumaric acid contents. For the differences between cultivation systems, they were mainly those of the mineral and trace elements group. Although one-year data are insufficient to make clear relationship among compounds because more repetitions in several localities and years are necessary, the compositional HJ-biplot (in which the links provide estimates of the linear relationship among variables) results agreed with other scientific results about linear relationship among some compounds analyzed. PMID:27827839

A Review on the Toxicity and Non-Target Effects of Macrocyclic Lactones in Terrestrial and Aquatic Environments

PubMed Central

Lumaret, Jean-Pierre; Errouissi, Faiek; Floate, Kevin; Römbke, Jörg; Wardhaugh, Keith

2012-01-01

The avermectins, milbemycins and spinosyns are collectively referred to as macrocyclic lactones (MLs) which comprise several classes of chemicals derived from cultures of soil micro-organisms. These compounds are extensively and increasingly used in veterinary medicine and agriculture. Due to their potential effects on non-target organisms, large amounts of information on their impact in the environment has been compiled in recent years, mainly caused by legal requirements related to their marketing authorization or registration. The main objective of this paper is to critically review the present knowledge about the acute and chronic ecotoxicological effects of MLs on organisms, mainly invertebrates, in the terrestrial and aquatic environment. Detailed information is presented on the mode-of-action as well as the ecotoxicity of the most important compounds representing the three groups of MLs. This information, based on more than 360 references, is mainly provided in nine tables, presenting the effects of abamectin, ivermectin, eprinomectin, doramectin, emamectin, moxidectin, and spinosad on individual species of terrestrial and aquatic invertebrates as well as plants and algae. Since dung dwelling organisms are particularly important non-targets, as they are exposed via dung from treated animals over their whole life-cycle, the information on the effects of MLs on dung communities is compiled in an additional table. The results of this review clearly demonstrate that regarding environmental impacts many macrocyclic lactones are substances of high concern particularly with larval instars of invertebrates. Recent studies have also shown that susceptibility varies with life cycle stage and impacts can be mitigated by using MLs when these stages are not present. However information on the environmental impact of the MLs is scattered across a wide range of specialised scientific journals with research focusing mainly on ivermectin and to a lesser extent on abamectin doramectin and moxidectin. By comparison, information on compounds such as eprinomectin, emamectin and selamectin is still relatively scarce. PMID:22039795

Synthesis and biological evaluation of 3-thiazolocoumarinyl Schiff-base derivatives as cholinesterase inhibitors.

PubMed

Raza, Rabia; Saeed, Aamer; Arif, Mubeen; Mahmood, Shamsul; Muddassar, Muhammad; Raza, Ahsan; Iqbal, Jamshed

2012-10-01

On the basis of the observed biological activity of the coumarins, a new set of 3-thiazolocoumarinyl Schiff-base derivatives with chlorine, hydroxy and methoxy functional group substitutions were designed and synthesized. These compounds were tested against acetylcholinesterase from Electrophorus electricus and butyrylcholinesterase from horse serum and their structure-activity relationship was established. Studies revealed them as the potential inhibitors of cholinesterase (acetylcholinesterase and butyrylcholinesterase). The 3f was found to be most potent against acetylcholinesterase with K(i) value of 1.05 ± 0.3 μM and 3l showed excellent inhibitory action against butyrylcholinesterase with K(i) value of 0.041 ± 0.002 μM. The synthesized compounds were also docked into the active sites of the homology models of acetylcholinesterase and butyrylcholinesterase to predict the binding modes of these compounds. It was predicted that most of the compounds have similar binding modes with reasonable binding affinities. Our docking studies have also shown that these synthesized compounds have better interaction patterns with butyrylcholinesterase over acetylcholinesterase. The main objective of the study was to develop new potent and selective compounds, which might be further optimized to prevent the progression of the Alzheimer's disease and could provide symptomatic treatment. © 2012 John Wiley & Sons A/S.

Method of manufacturing semiconductor having group II-group VI compounds doped with nitrogen

DOEpatents

Compaan, Alvin D.; Price, Kent J.; Ma, Xianda; Makhratchev, Konstantin

2005-02-08

A method of making a semiconductor comprises depositing a group II-group VI compound onto a substrate in the presence of nitrogen using sputtering to produce a nitrogen-doped semiconductor. This method can be used for making a photovoltaic cell using sputtering to apply a back contact layer of group II-group VI compound to a substrate in the presence of nitrogen, the back coating layer being doped with nitrogen. A semiconductor comprising a group II-group VI compound doped with nitrogen, and a photovoltaic cell comprising a substrate on which is deposited a layer of a group II-group VI compound doped with nitrogen, are also included.

Cardiovascular risk determination: discrepancy between total cholesterol evaluation and two compound laboratory indices in Norway.

PubMed Central

Berg, J E; Høstmark, A T

1994-01-01

OBJECTIVE--To compare group classification of cardiovascular risk by two compound laboratory indices with classification according to the serum total cholesterol concentration alone. DESIGN--Healthy employees were defined as low and high cardiovascular risk subjects according to their total cholesterol concentration or two compound indices of blood lipid components-the total cholesterol: high density lipoprotein (HDL) cholesterol ratio and an atherogenic index defined as ([total cholesterol-HDL cholesterol]*[apolipoprotein B])/([HDL cholesterol]*[apolipoprotein A-I]). Cut off values to distinguish between low and high risk subjects were as follows: total cholesterol 6.5 mmol/l, HDL cholesterol 0.9 mmol/l, apolipoprotein A = 1.8 g/l, and apolipoprotein B = 1.3 g/l. These gave total: HDL cholesterol ratio and atherogenic index cut off values of 7.2 and 4.5 respectively. SETTING--An occupational health service in a non-manufacturing company in Norway. PARTICIPANTS--A total of 112 male and 117 female employees. The mean body mass index values were 25.6 and 23.6 kg/m2 and the mean ages 39.8 and 40.1 years in men and women respectively. Those with cardiovascular, diabetic, or renal diseases were excluded. MEAN OUTCOME MEASURES--Serum total cholesterol, HDL cholesterol, apolipoproteins A-I and B, lipid peroxidation, blood pressure, smoking, physical activity, and fruit, vegetables, and salt in the diet were determined. RESULTS--The cut off values allocated 19%, 7%, and 40% as high risk subjects according to total cholesterol, total: HDL cholesterol, and the atherogenic index respectively. The mean age was two to four years higher in the high risk groups. Cardiovascular risk in siblings and no reported physical activity were more prevalent in those high risk groups defined by the compound indices than by total cholesterol alone, as was a high body mass index and a measure of lipid peroxidation. Grouping according to total cholesterol failed to allocate heavy smokers mainly to the high risk group. Diet variables did not demarcate clearly between indices. CONCLUSIONS--There is considerable variability in classification into high and low risk subjects when using the total cholesterol concentration alone compared with compound risk indices. Smoking was more prevalent in the high risk groups defined by the compound indices than by total cholesterol. These findings call for caution when total cholesterol is used to estimate cardiovascular risk in epidemiological studies, and even more so at individual counselling in occupational or primary health care settings. PMID:7964330

Biomolecules and Natural Medicine Preparations: Analysis of New Sources of Bioactive Compounds from Ribes and Rubus spp. Buds.

PubMed

Donno, Dario; Mellano, Maria Gabriella; Cerutti, Alessandro Kim; Beccaro, Gabriele Loris

2016-02-05

It is well known that plants are important sources for the preparation of natural remedies as they contain many biologically active compounds. In particular, polyphenols, terpenic compounds, organic acids, and vitamins are the most widely occurring groups of phytochemicals. Some endemic species may be used for the production of herbal preparations containing phytochemicals with significant bioactivity, as antioxidant activity and anti-inflammatory capacities, and health benefits. Blackberry sprouts and blackcurrant buds are known to contain appreciable levels of bioactive compounds, including flavonols, phenolic acids, monoterpenes, vitamin C, and catechins, with several clinical effects. The aim of this research was to perform an analytical study of blackcurrant and blackberry bud-preparations, in order to identify and quantify the main biomarkers, obtaining a specific phytochemical fingerprint to evaluate the single botanical class contribution to total phytocomplex and relative bioactivity, using a High Performance Liquid Chromatograph-Diode Array Detector; the same analyses were performed both on the University laboratory and commercial preparations. Different chromatographic methods were used to determine concentrations of biomolecules in the preparations, allowing for quantification of statistically significant differences in their bioactive compound content both in the case of Ribes nigrum and Rubus cultivated varieties at different harvest stages. In blackcurrant bud-extracts the most important class was organic acids (50.98%) followed by monoterpenes (14.05%), while in blackberry preparations the main bioactive classes were catechins (50.06%) and organic acids (27.34%). Chemical, pharmaceutical and agronomic-environmental knowledge could be important for obtaining label certifications for the valorization of specific genotypes, with high clinical and pharmaceutical value: this study allowed to develop an effective tool for the natural preparation quality control and bioactivity evaluation through the chemical fingerprinting of bud preparations.

In vitro investigation of efficacy of new reactivators on OPC inhibited rat brain acetylcholinesterase.

PubMed

Atanasov, Vasil N; Petrova, Iskra; Dishovsky, Christophor

2013-03-25

Organophosphorus compounds (OPC) were developed as warfare nerve agents. They are also widely used as pesticides. The drug therapy of intoxication with OPC includes mainly combination of cholinesterase (ChE) reactivators and cholinolytics. There is no single ChE reactivator having an ability to reactivate sufficiently the inhibited enzyme due to the high variability of chemical structure of the inhibitors. The difficulties in reactivation of ChE activity and slight antidote effect regarding intoxication with some OPC are some of the reasons for continuous efforts to obtain new reactivators of ChE. The aim of the present study was to evaluate the efficacy of some ChE reactivators against OPC intoxication (tabun, paraoxon and dichlorvos) in in vitro experiments and to compare their activity to that known for some currently used oximes (obidoxime, HI-6, 2-PAM). Experiments were carried out using rat brain acetylcholinesterase (AChE). Reactivators showed different activity in the reactivation of rat brain AChE after dichlorvos, paraoxon and tabun inhibition. AChE was easier reactivated after paraoxon treatment. The best effect showed BT-07-4M, obidoxime, TMB-4 and BT-08 from the group of symmetric oximes, and Toxidin, BT-05 and BT-03 from asymmetric compounds. The reactivation of brain AChE inhibited with tabun demonstrated better activity of new compound BT-07-4M, TMB-4 and obidoxime from symmetric oximes, and BT-05 and BT-03 possessing asymmetric structure. All compounds showed low activity toward inhibition of AChE caused by dichlorvos. Comparison of two main structure types (symmetric/asymmetric) showed that the symmetric compounds reactivated better AChE, inhibited with this OPC, than asymmetric ones. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

A direct and fast method to monitor lipid oxidation progress in model fatty acid methyl esters by high-performance size-exclusion chromatography.

PubMed

Márquez-Ruiz, G; Holgado, F; García-Martínez, M C; Dobarganes, M C

2007-09-21

A new method based on high-performance size-exclusion chromatography (HPSEC) is proposed to quantitate primary and secondary oxidation compounds in model fatty acid methyl esters (FAMEs). The method consists on simply injecting an aliquot sample in HPSEC, without preliminary isolation procedures neither addition of standard internal. Four groups of compounds can be quantified, namely, unoxidised FAME, oxidised FAME monomers including hydroperoxides, FAME dimers and FAME polymers. Results showed high repeatability and sensitivity, and substantial advantages versus determination of residual substrate by gas-liquid chromatography. Applicability of the method is shown through selected data obtained by numerous oxidation experiments on pure FAME, mainly methyl linoleate, at ambient and moderate temperatures.

Capillary electrophoretic determination of main components of natural dyes with MS detection.

PubMed

Surowiec, Izabella; Pawelec, Katarzyna; Rezeli, Melinda; Kilar, Ferenc; Trojanowicz, Marek

2008-07-01

CE with UV-Vis and MS detections was investigated as a technique for detection of main components of selected natural dyes of plant and insect origin. The BGE giving the best separation of the investigated flavonoids and anthraquinoids, suitable for MS detection consisted of 40 mM ammonium acetate solution of pH 9.5 with 40% ACN. LODs obtained with MS detection were even one order of magnitude lower than the ones obtained with UV-Vis detection. Application of MS detection enabled determination of eleven dye compounds from three different chemical groups in 15 min. and proved to be more satisfactory than diode-array detection in the electrophoretic analysis of main classes of natural dyes both in terms of selectivity and sensitivity of analysis.

Nocardiopsis species: a potential source of bioactive compounds.

PubMed

Bennur, T; Ravi Kumar, A; Zinjarde, S S; Javdekar, V

2016-01-01

Members of the genus Nocardiopsis are an ecologically versatile and biotechnologically important group of Actinomycetes. Most of the isolates are halotolerant or halophilic and they prevail in soils, marine environments or hypersaline locations. To aid their survival under these conditions, they mainly produce extremozymes, compatible solutes, surfactants and bioactive compounds. The current review details the bioactive compounds obtained for this genus. Important antimicrobial agents obtained from this genus include polyketides, phenzines, quinoline alkaloids, terphenyls, proteins, thiopeptides and amines. Polyketides and peptides displaying potent anticancer activities are also significant. Tumour promoting agents, P-glycoprotein (P-gp) inhibitors, immunomodulators and protein kinase inhibitors are other relevant products obtained from Nocardiopsis species. Structurally, polyketides (synthesized by polyketide synthases) and peptides (made by nonribosomal peptide synthetases or cyclodipeptide synthases) are important compounds. Considered here are also toxins, anti photoaging and adipogenic agents produced by this genus. The gene clusters mediating the synthesis of bioactive compounds have been described. Commercially available products (Apoptolidins and K-252a) derived from this genus have also been described. This review highlights the significance of a single genus in producing an assortment of compounds with varied biological activities. On account of these features, the members of this genus have established a place for themselves and are of considerable value in producing compounds with profound bio-medical applications. © 2015 The Society for Applied Microbiology.

Submerged Cultivation of Pleurotus sapidus with Molasses: Aroma Dilution Analyses by Means of Solid Phase Microextraction and Stir Bar Sorptive Extraction.

PubMed

Trapp, Tobias; Zajul, Martina; Ahlborn, Jenny; Stephan, Alexander; Zorn, Holger; Fraatz, Marco Alexander

2018-03-14

The basidiomycete Pleurotus sapidus (PSA) was grown in submerged cultures with molasses as substrate for the production of mycelium as a protein source for food applications. The volatilomes of the substrate, the submerged culture, and the mycelia were analyzed by gas chromatography-tandem mass spectrometry-olfactometry. For compound identification, aroma dilution analyses by means of headspace solid phase microextraction and stir bar sorptive extraction were performed via variation of the split vent flow rate. Among the most potent odorants formed by PSA were arylic compounds (e.g., p-anisaldehyde), unsaturated carbonyls (e.g., 1-octen-3-one, ( E)-2-octenal, ( E, E)-2,4-decadienal), and cyclic monoterpenoids (e.g., 3,9-epoxy- p-menth-1-ene, 3,6-dimethyl-3a,4,5,7a-tetrahydro-1-benzofuran-2(3 H)-one). Several compounds from the latter group were described for the first time in Pleurotus spp. After separation of the mycelia from the medium, the aroma compounds were mainly enriched in the culture supernatant. The sensory analysis of the mycelium correlated well with the instrumental results.

Host-location behavior of the tea green leafhopper Empoasca vitis Göthe (Hemiptera: Cicadellidae): olfactory and visual effects on their orientation.

PubMed

Zhang, X; Pengsakul, T; Tukayo, M; Yu, L; Fang, W; Luo, D

2017-09-25

The tea green leafhopper, Empoasca vitis Göthe, is one of the most serious pests in tea growing areas. This study investigated the roles played by olfaction and vision in host orientation behavior. The compound eye of E. vitis was found to be a photopic eye; few olfactory sensilla were found on the antennae, while abundant gustatory sensilla were recorded on the mouthparts. Three opsin genes (EV_LWop, EV_UVop, EV_Bop) were isolated and found to be mainly expressed in the compound eye compared with other parts of the body. Immunolocalization indicated that the opsins mainly located in the different regions of rhabdom. The transcription levels of EV_LWop, EV_Bop and EV_UVop were reduced by 77.3, 70.0 and 40.0%, respectively, by RNA interference induced by being fed a special RNA-rich diet for 6 days. The rate of tropism to host color was effectively impaired by 67.6 and 29.5% in the dsEV_LWop and dsEV_Bop treatment groups, but there was no significant change in the dsEV_UVop group. The determination of the cause of the tropism indicated that odors from the host over long distances were unable to attract E. vitis and were only detected when the insects were close to the host. The developed compound eye of E. vitis plays a leading role in host location, and the long-wavelength opsin significantly affects the tropism to host color; the lack of olfactory sensilla results in long-distance odors not being able to be detected until the insect is near to the host-plant. The understanding of these behavioral mechanisms, especially the importance of opsin genes is expected to be useful for pest management.

Molecular and Supermolecular Structure of Commercial Pyrodextrins.

PubMed

Le Thanh-Blicharz, Joanna; Błaszczak, Wioletta; Szwengiel, Artur; Paukszta, Dominik; Lewandowicz, Grażyna

2016-09-01

Size exclusion chromatography with triple detection as well as infrared spectroscopy studies of commercially available pyrodextrins proved that these molecules are characterized not only by significantly lower molecular mass, in comparison to that of native starch, but also by increased branching. Therefore, pyrodextrins adopt a very compact structure in solution and show Newtonian behavior under shear in spite of their molecular masses of tens of thousands Daltons. The results also indicate that 50% reduction of digestibility of pyrodextrins is, to a minor extent, caused by formation of low-molecular color compounds containing carbonyl functional groups. The main reason is, as postulated in the literature, transglycosidation that leads to decreased occurrence of α-1,4-glycoside bonds in the molecular structure. In the process of dextrinization starch also undergoes changes in supermolecular structure, which, however, have no influence on digestibility. Likewise, the effect of formation of low-molecular colorful compounds containing carbonyl groups is not crucial. © 2016 Institute of Food Technologists®

Wound Healing Activity and Chemical Standardization of Eugenia pruniformis Cambess

PubMed Central

de Albuquerque, Ricardo Diego Duarte Galhardo; Perini, Jamila Alessandra; Machado, Daniel Escorsim; Angeli-Gamba, Thaís; Esteves, Ricardo dos Santos; Santos, Marcelo Guerra; Oliveira, Adriana Passos; Rocha, Leandro

2016-01-01

Background: Eugenia pruniformis is an endemic species from Brazil. Eugenia genus has flavonoids as one of the remarkable chemical classes which are related to the improvement of the healing process. Aims: To evaluate of wound healing activity of E. pruniformis leaves and to identify and quantify its main flavonoids compounds. Materials And Methods: Wound excision model in rats was used to verify the hydroethanolic and ethyl acetate extracts potential. The animals were divided in four groups of six and the samples were evaluated until the 15° day of treatment. Hydroxyproline dosage and histological staining with hematoxilin-eosin and Sirius Red were used to observe the tissue organization and quantify the collagen deposition, respectively. Chemical compounds of the ethyl acetate extract were identified by chromatographic techniques and mass spectrometry analysis and total flavonoids content was determined by spectrophotometric method. The antioxidant activity was determined by oxygen radical absorbing capacity (ORAC) and 2,2-diphenyl-1-picrylhydrazylhydrate radical photometric (DPPH) assays. Results: The treated group with the ethyl acetate extract showed collagen deposition increase, higher levels of hidroxyproline, better tissue reorganization and complete remodeling of epidermis. Quercetin, kaempferol and hyperoside were identified as main compounds and flavonoids content value was 43% (w/w). The ORAC value of the ethyl acetate extract was 0.81± 0.05 mmol TE/g whereas the concentration to produce 50% reduction of the DPPH was 7.05± 0.09 μg/mL. Conclusion: The data indicate a wound healing and antioxidant activities of E. pruniformis. This study is the first report of flavonoids and wound healing activity of E. pruniformis. KEY MESSAGES Eugenia pruniformis extract accelerates wound healing in skin rat model, probably due to its involvement with the collagen deposition increase, higher levels of hidroxyproline, dermal remodelling and potent antioxidant activity. Chemical standardization of the active wound healing extract was done. The total flavonoid content was 43% (w/w) and quercetin, kaempferol and hyperoside were identified as main compounds. SUMMARY Wound excision model in rats showed the potential wound healing activity of E. pruniformis by collagen deposition increase, higher levels of hidroxyproline, better tissue reorganization and complete remodeling of epidermis.Flavonoids are the main compounds of the endemic E. pruniformis and quercetin, kaempferol and hyperoside were identified in ethyl acetate extract by TLC, HPLC-PDA and HRESI-MS analysis.The ethyl acetate extract of E. pruniformis showed a potent antioxidant activity by ORAC and DPPH assays Abbreviation used: NC: Negative control, PC: Positive control, CH: Crude hydroethanolic extract, EA: Ethyl acetate extract, TE: Trolox equivalent, mg: Milligram, mM: Millimolar, mL: Milliliter, HPLC-PDA: High performance liquid chromatography with a photodiode array detector, HRESI-MS: High-resolution electrospray ionization mass spectrometry analysis, TLC: Thin layer chromatography, ORAC: Oxygen radical absorbance capacity, w/v: Weight per volume PMID:27867271

FMC: Expanding its chemical universe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wood, A.

1992-12-23

With a portfolio ranging from defense systems to gold to food machinery - the source of its name - FMC Corp. (Chicago) ranks as a diversified conglomerate. The company's industrial chemicals operation consists of alkali chemicals, chiefly soda ash and derivatives: peroxygen chemicals, made up of hydrogen peroxide and other peroxygens; and phosphorus chemicals. FMC has about a 30% market share in each of these three. It also includes the Foret (Barcelona) division, part of FMC Europe. Moving lithium into FMC's specialties group reflects the R D-intensive nature of many lithium compounds, explains F. Wyman Morgan, director/group technology for themore » chemical product and specialty chemicals groups. FMC is also involved in collaborative research programs to develop lithium-based batteries and fuel cells. We have a decentralized business-oriented R D focus, Morgan says. The main thrusts in lithium are in developing organolithiums for drug synthesis. FMC also has a major industrial lithium business; it recently added a new butyl lithium unit in Texas and is looking to expand production through the development of lithium deposits in Latin America. But lithium is growing fastest in the downstream areas, says W. Reginald Hall, v.p. and group manager/specialty chemicals group. It has an unbelievable range of uses, he says, including catalytic applications in the pharmaceuticals industry. We are working on lithium compounds that allow you to drop a functional organic group into a molecule in a reliable way.« less

Effect of Grinding at Modified Atmosphere or Vacuum on Browning, Antioxidant Capacities, and Oxidative Enzyme Activities of Apple.

PubMed

Kim, Ah-Na; Lee, Kyo-Yeon; Kim, Hyun-Jin; Chun, Jiyeon; Kerr, William L; Choi, Sung-Gil

2018-01-01

This study evaluated the effects of grinding at atmospheric pressure (control), under vacuum (∼2.67 kPa), or with modified atmosphere (N 2 and CO 2 ) on the browning, antioxidant activity, phenolics, and oxidative enzyme activity of apples as a function of time. The control group was affected most, showing distinct browning and losing most of the antioxidant activity and concentrations of the main phenolic compounds. The modified atmosphere groups retained color, antioxidant activity, and phenolic compounds better than the control group. Least changes were obtained with vacuum grinding, particularly in terms of preventing enzymatic browning and oxidation of antioxidants apples. At 12 h after grinding, vacuum-ground apples retained total phenolic contents 5.32, 1.54, and 1.49 times higher than control, nitrogen gas, and carbon dioxide gas-ground samples, respectively. The oxidative enzyme activity, including that of polyphenol oxidase and peroxidase, decreased in the control and modified atmosphere group, but they were maintained in the samples ground under the vacuum. In this study, we found that grinding with modified atmosphere or vacuum conditions could effectively prevent browning as well as loss of phenolic compounds and antioxidant activity of ground apples. These results can help scientists and engineers build better grinding systems for retaining nutrient and quality factors of ground apples. In addition, these results may be useful to other fruit and vegetable industries that wish to retain fresh-like quality and nutritional value during grinding and storage. © 2017 Institute of Food Technologists®.

Zwitterionic and free forms of arylmethyl Meldrum's acids.

PubMed

Mierina, Inese; Mishnev, Anatoly; Jure, Mara

2015-09-01

C-Alkyl (including C-arylmethyl) derivatives of Meldrum's acids are attractive building blocks in organic synthesis, mainly due to the unusually high acidity of the resulting compounds. Three examples, namely 5-[4-(diethylamino)benzyl]-2,2-dimethyl-1,3-dioxane-4,6-dione, C17H23NO4, (I), 2,2-dimethyl-5-(2,4,6-trimethoxybenzyl)-1,3-dioxane-4,6-dione, C16H20O7, (II), and 5-(4-hydroxy-3,5-dimethoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione, C15H18O7, (III), have been synthesized, characterized by NMR and IR spectroscopy, and studied by single-crystal X-ray structure analysis. The nature of the different substituents resulted in remarkable differences in both the molecular conformations and the crystal packing arrangements. The presence of a substituent with a basic centre in compound (I) leads to the formation of an inner salt accompanied by drastic changes in the conformation of the 1,3-dioxane-4,6-dione fragment. By virtue of strong N-H···O hydrogen bonds, the residues are assembled into infinite chains with the graph-set descriptor C(10). Compound (II) contains methoxy groups in both the ortho- and para-positions of the arylmethyl fragment. Because of the absence of classical hydrogen-bond donors in this structure, the crystal packing is controlled by van der Waals forces and weak C-H···O interactions. Compound (III) contains methoxy groups in both meta-positions and a hydroxy group in the para-position. Supramolecular tetrameric synthons which comprise hydrogen-bonded dimers associated into tetramers through π-π interactions of overlapping benzene rings were observed.

Chemical Diversity, Biological Activity, and Genetic Aspects of Three Ocotea Species from the Amazon

PubMed Central

da Silva, Joyce Kelly; da Trindade, Rafaela; Moreira, Edith Cibelle; Maia, José Guilherme S.; Dosoky, Noura S.; Miller, Rebecca S.; Cseke, Leland J.; Setzer, William N.

2017-01-01

Ocotea species present economic importance and biological activities attributed to their essential oils (EOs) and extracts. For this reason, various strategies have been developed for their conservation. The chemical compositions of the essential oils and matK DNA sequences of O. caudata, O. cujumary, and O. caniculata were subjected to comparison with data from O. floribunda, O. veraguensis, and O. whitei, previously reported. The multivariate analysis of chemical composition classified the EOs into two main clusters. Group I was characterized by the presence of α-pinene (9.8–22.5%) and β-pinene (9.7–21.3%) and it includes O. caudata, O. whitei, and O. floribunda. In group II, the oils of O. cujumary and O. caniculata showed high similarity due amounts of β-caryophyllene (22.2% and 18.9%, respectively). The EO of O. veraguensis, rich in p-cymene (19.8%), showed minor similarity among all samples. The oils displayed promising antimicrobial and cytotoxic activities against Escherichia coli (minimum inhibitory concentration (MIC) < 19.5 µg·mL−1) and MCF-7 cells (median inhibitory concentration (IC50) ≅ 65.0 µg·mL−1), respectively. The analysis of matK gene displayed a good correlation with the main class of chemical compounds present in the EOs. However, the matK gene data did not show correlation with specific compounds. PMID:28524091

Moving beyond the van Krevelen Diagram: A New Stoichiometric Approach for Compound Classification in Organisms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rivas-Ubach, Albert; Liu, Yina; Bianchi, Thomas S.

van Krevelen diagrams (O:C vs H:C ratios of elemental formulas) have been widely used in studies to obtain an estimation of the main compound categories present in environmental samples. However, the limits defining a specific compound category based solely on O:C and H:C ratios of elemental formulas have never been accurately listed or proposed to classify metabolites in biological samples. Furthermore, while O:C vs. H:C ratios of elemental formulas can provide an overview of the compound categories, such classification is inefficient because of the large overlap among different compound categories along both axes. We propose a more accurate compound classificationmore » for biological samples analyzed by high-resolution mass spectrometry-based on an assessment of the C:H:O:N:P stoichiometric ratios of over 130,000 elemental formulas of compounds classified in 6 main categories: lipids, peptides, amino-sugars, carbohydrates, nucleotides and phytochemical compounds (oxy-aromatic compounds). Our multidimensional stoichiometric compound classification (MSCC) constraints showed a highly accurate categorization of elemental formulas to the main compound categories in biological samples with over 98% of accuracy representing a substantial improvement over any classification based on the classic van Krevelen diagram. This method represents a significant step forward in environmental research, especially ecological stoichiometry and eco-metabolomics studies, by providing a novel and robust tool to further our understanding the ecosystem structure and function through the chemical characterization of different biological samples.« less

Macromolecular metal carboxylates

NASA Astrophysics Data System (ADS)

Dzhardimalieva, G. I.; Pomogailo, A. D.

2008-03-01

Data on the synthesis and physicochemical studies of salts of mono- or dibasic unsaturated carboxylic acids and unsaturated metal oxo-carboxylates are generalised and described systematically. The structures and properties of the COO group in various compounds and characteristic features of the structures of carboxylate complexes are analysed. The main routes and kinetics of polymerisation transformations of unsaturated metal carboxylates are considered. The attention is focused on the effect of the metal ion on the monomer reactivity and the polymer morphology and structure. The possibility of stereochemical control of radical polymerisation of unsaturated metal carboxylates is demonstrated. The electronic, magnetic, optical, absorption and thermal properties of metal (co)polymers and nanocomposites and their main applications are considered.

Classification of Bacillus beneficial substances related to plants, humans and animals.

PubMed

Mongkolthanaruk, Wiyada

2012-12-01

Genus Bacillus is a spore-forming bacterium that has unique properties in cell differentiation, allowing the forming of spores in stress conditions and activated in the vegetative cell, with suitable environments occurring during the life cycle acting as a trigger. Their habitat is mainly in soil; thus, many species of Bacillus are associated with plants as well as rhizosphere bacteria and endophytic bacteria. Signal transduction is the principal mechanism of interactions, both within the cell community and with the external environment, which provides the subsequent functions or properties for the cell. The antimicrobial compounds of Bacillus sp. are potentially useful products, which have been used in agriculture for the inhibition of phytopathogens, for the stimulation of plant growth, and in the food industry as probiotics. There are two systems for the synthesis of these substances: nonribosomal synthesis of cyclic lipopeptides (NRPS) and polyketides (PKS). For each group, the structures, properties, and genes of the main products are described. The different compounds described and the way in which they co-exist exhibit the relationship of Bacillus substances to plants, humans, and animals.

Neuroprotective and Cognitive Enhancement Potentials of Baicalin: A Review.

PubMed

Sowndhararajan, Kandhasamy; Deepa, Ponnuvel; Kim, Minju; Park, Se Jin; Kim, Songmun

2018-06-11

Neurodegenerative diseases are a heterogeneous group of disorders that are characterized by the gradual loss of neurons. The development of effective neuroprotective agents to prevent and control neurodegenerative diseases is specifically important. Recently, there has been an increasing interest in selecting flavonoid compounds as potential neuroprotective agents, owing to their high effectiveness with low side effects. Baicalin is one of the important flavonoid compounds, which is mainly isolated from the root of Scutellaria baicalensis Georgi (an important Chinese medicinal herb). In recent years, a number of studies have shown that baicalin has a potent neuroprotective effect in various in vitro and in vivo models of neuronal injury. In particular, baicalin effectively prevents neurodegenerative diseases through various pharmacological mechanisms, including antioxidative stress, anti-excitotoxicity, anti-apoptotic, anti-inflammatory, stimulating neurogenesis, promoting the expression of neuronal protective factors, etc. This review mainly focuses on the neuroprotective and cognitive enhancement effects of baicalin. The aim of the present review is to compile all information in relation to the neuroprotective and cognitive enhancement effects of baicalin and its molecular mechanisms of action in various in vitro and in vivo experimental models.

Comparison of Mediterranean Pistacia lentiscus genotypes by random amplified polymorphic DNA, chemical, and morphological analyses.

PubMed

Barazani, Oz; Dudai, Nativ; Golan-Goldhirsh, Avi

2003-08-01

Characterization of the genetic variability of Mediterranean Pistacia lentiscus genotypes by RAPD, composition of essential oils, and morphology is presented. High polymorphism in morphological parameters was found among accessions, with no significant differences in relation to geographical origin, or to gender. GC-MS analysis of leaves extracted by t-butyl methyl ether, showed 12 monoterpenes, seven sesquiterpenes, and one linear nonterpenic compound. Cluster analysis divided the accessions into two main groups according to the relative content of the major compounds, with no relation to their geographical origin. In contrast, a dendrogram based on RAPD analysis gave two main clusters according to their geographical origins. Low correlation was found between genetic and essential oil content matrices. High morphological and chemical variability on one hand, and genotypic polymorphism on the other, provide ecological advantages that might explain the distribution of Pistacia lentiscus over a wide range of habitats. The plants under study were grown together in the same climatic and environmental conditions, thus pointing to the plausible genetic basis of the observed phenotypic differences.

In vitro anti-plasmodial activity of Dicoma anomala subsp. gerrardii (Asteraceae): identification of its main active constituent, structure-activity relationship studies and gene expression profiling.

PubMed

Becker, John V W; van der Merwe, Marina M; van Brummelen, Anna C; Pillay, Pamisha; Crampton, Bridget G; Mmutlane, Edwin M; Parkinson, Chris; van Heerden, Fanie R; Crouch, Neil R; Smith, Peter J; Mancama, Dalu T; Maharaj, Vinesh J

2011-10-11

Anti-malarial drug resistance threatens to undermine efforts to eliminate this deadly disease. The resulting omnipresent requirement for drugs with novel modes of action prompted a national consortium initiative to discover new anti-plasmodial agents from South African medicinal plants. One of the plants selected for investigation was Dicoma anomala subsp. gerrardii, based on its ethnomedicinal profile. Standard phytochemical analysis techniques, including solvent-solvent extraction, thin-layer- and column chromatography, were used to isolate the main active constituent of Dicoma anomala subsp. gerrardii. The crystallized pure compound was identified using nuclear magnetic resonance spectroscopy, mass spectrometry and X-ray crystallography. The compound was tested in vitro on Plasmodium falciparum cultures using the parasite lactate dehydrogenase (pLDH) assay and was found to have anti-malarial activity. To determine the functional groups responsible for the activity, a small collection of synthetic analogues was generated - the aim being to vary features proposed as likely to be related to the anti-malarial activity and to quantify the effect of the modifications in vitro using the pLDH assay. The effects of the pure compound on the P. falciparum transcriptome were subsequently investigated by treating ring-stage parasites (alongside untreated controls), followed by oligonucleotide microarray- and data analysis. The main active constituent was identified as dehydrobrachylaenolide, a eudesmanolide-type sesquiterpene lactone. The compound demonstrated an in vitro IC50 of 1.865 μM against a chloroquine-sensitive strain (D10) of P. falciparum. Synthetic analogues of the compound confirmed an absolute requirement that the α-methylene lactone be present in the eudesmanolide before significant anti-malarial activity was observed. This feature is absent in the artemisinins and suggests a different mode of action. Microarray data analysis identified 572 unique genes that were differentially expressed as a result of the treatment and gene ontology analysis identified various biological processes and molecular functions that were significantly affected. Comparison of the dehydrobrachylaenolide treatment transcriptional dataset with a published artesunate (also a sesquiterpene lactone) dataset revealed little overlap. These results strengthen the notion that the isolated compound and the artemisinins have differentiated modes of action. The novel mode of action of dehydrobrachylaenolide, detected during these studies, will play an ongoing role in advancing anti-plasmodial drug discovery efforts.

Functional Group Analysis.

ERIC Educational Resources Information Center

Smith, Walter T., Jr.; Patterson, John M.

1984-01-01

Literature on analytical methods related to the functional groups of 17 chemical compounds is reviewed. These compounds include acids, acid azides, alcohols, aldehydes, ketones, amino acids, aromatic hydrocarbons, carbodiimides, carbohydrates, ethers, nitro compounds, nitrosamines, organometallic compounds, peroxides, phenols, silicon compounds,…

Volatile Compound Profiling by HS-SPME/GC-MS-FID of a Core Olive Cultivar Collection as a Tool for Aroma Improvement of Virgin Olive Oil.

PubMed

García-Vico, Lourdes; Belaj, Angjelina; Sánchez-Ortiz, Araceli; Martínez-Rivas, José M; Pérez, Ana G; Sanz, Carlos

2017-01-14

Virgin olive oil (VOO) is the only food product requiring official sensory analysis to be classified in commercial categories, in which the evaluation of the aroma plays a very important role. The selection of parents, with the aim of obtaining new cultivars with improved oil aroma, is of paramount importance in olive breeding programs. We have assessed the volatile fraction by headspace-solid-phase microextraction/gas chromatography-mass spectrometry-flame ionization detection (HS-SPME/GC-MS-FID) and the deduced aroma properties of VOO from a core set of olive cultivars (Core-36) which possesses most of the genetic diversity found in the World Olive Germplasm Collection (IFAPA Alameda del Obispo) located in Cordoba, Spain. The VOO volatile fractions of Core-36 cultivars display a high level of variability. It is mostly made of compounds produced from polyunsaturated fatty acids through the lipoxygenase pathway, which confirms to be a general characteristic of the olive species ( Olea europaea L.). The main group of volatile compounds in the oils was six straight-chain carbon compounds derived from linolenic acid, some of them being the main contributors to the aroma of the olive oils according to their odor activity values (OAV). The high level of variability found for the volatile fraction of the oils from Core-36 and, therefore, for the aroma odor notes, suggest that this core set may be a very useful tool for the choice of optimal parents in olive breeding programs in order to raise new cultivars with improved VOO aroma.

Volatile organic compounds in exhaled breath in a healthy population: effect of tobacco smoking.

PubMed

Jareño-Esteban, José Javier; Muñoz-Lucas, M Ángeles; Carrillo-Aranda, Belén; Maldonado-Sanz, José Ángel; de Granda-Orive, Ignacio; Aguilar-Ros, Antonio; Civera-Tejuca, Concepción; Gutiérrez-Ortega, Carlos; Callol-Sánchez, Luis Miguel

2013-11-01

Tobacco smoke is a source of free radicals and reactive oxygen and nitrogen species, which are the main causes of oxidative stress. The analysis of volatile organic compounds (VOC) in exhaled breath is an indirect method of measuring the level of oxidative stress that occurs in the airways caused by tobacco consumption. The aim of this study was to determine whether smoking influences the production of VOC, in a clinically healthy population. Exhaled breath from 89 healthy volunteers, divided into three groups (non-smokers, ex-smokers and smokers) was analysed. Samples were collected using Bio-VOC® devices and transferred to universal desorption tubes. Chemical compounds were analysed by thermal desorption, gas chromatography and mass spectrometry. We analysed hexanal, heptanal, octanal, nonanal, nonanoic acid and propanoic acid, all identified by retention time and mass spectra referenced in the NIST 08 mass spectral library; confirmation was carried out using reference standards of the pure chemical compound. These VOC were found in very low concentrations. Only nonanal showed significant quantitative and qualitative statistical differences among the study groups. Nonanal concentration is dependent on smoking, but is independent of the amount of tobacco consumed, age and gender. Nonanal in exhaled breath is associated with tobacco consumption, current or previous. Nonanal is a sub-product of the destruction of the cell membrane, and its finding may be indicative of cell damage in smokers. This result appears in many farmers who smoke. Copyright © 2013 SEPAR. Published by Elsevier Espana. All rights reserved.

A new multidimensional stoichiometric classification of compounds: moving beyond the van Krevelen diagram.

NASA Astrophysics Data System (ADS)

Rivas-Ubach, A.; Liu, Y.; Bianchi, T. S.; Tolic, N.; Jansson, C.; Paša-Tolić, L.

2017-12-01

The role of nutrients in organisms, especially primary producers, has been a topic of special interest in ecosystem research for understanding the ecosystem structure and function. The majority of macro-elements in organisms, such as C, H, O, N and P, do not act as single elements but are components of organic compounds (lipids, peptides, carbohydrates, etc), which are more directly related to the physiology of organisms and thus to the ecosystem function. However, accurately deciphering the overall content of the main compound classes (lipids, proteins, carbohydrates,…) in organisms is still a major challenge. van Krevelen (vK) diagrams have been widely used as an estimation of the main compound categories present in environmental samples based on O:C vs H:C molecular ratios, but a stoichiometric classification based exclusively on O:C and H:C ratios is feeble. Different compound classes show large O:C and H:C ratio overlapping and other heteroatoms, such as N and P, should be considered to robustly distinguish the different classes. We propose a new compound classification for biological/environmental samples based on the C:H:O:N:P stoichiometric ratios of thousands of molecular formulas of characterized compounds from 6 different main categories: lipids, peptides, amino-sugars, carbohydrates, nucleotides and phytochemical compounds (oxy-aromatic compounds). This new multidimensional stoichiometric compound constraints classification (MSCC) can be applied to data obtained with high resolution mass spectrometry (HRMS), allowing an accurate overview of the relative abundances of the main compound categories present in organismal samples. The MSCC has been optimized for plants, but it could be also applied to different organisms and serve as a strong starting point to further investigate other environmental complex matrices (soils, aerosols, etc). The proposed MSCC advances environmental research, especially eco-metabolomics, ecophysiology and ecological stoichiometry studies, providing a new tool to understand the ecosystem structure and function at the molecular level.

Novel therapeutic effects of sesamin on diabetes-induced cardiac dysfunction.

PubMed

Thuy, Tran Duong; Phan, Nam Nhut; Wang, Chih-Yang; Yu, Han-Gang; Wang, Shu-Yin; Huang, Pung-Ling; Do, Yi-Yin; Lin, Yen-Chang

2017-05-01

Diabetes is a risk factor that increases the occurrence and severity of cardiovascular events. Cardiovascular complications are the leading cause of mortality of 75% of patients with diabetes >40 years old. Sesamin, the bioactive compound extracted from Sesamum indicum, is a natural compound that has diverse beneficial effects on hypoglycemia and reducing cholesterol. The aim of this study is to investigate sesamin effects to diabetes-inducing cardiac hypertrophy. In the present study bioinformatics analysis demonstrated cardiac hypertrophy signaling may be the most important pathway for upregulating genes in sesamin-treated groups. To verify the bioinformatics prediction, sesamin was used as the main bioactive compound to attenuate the impact of diabetes induced by streptozotocin (STZ) on cardiac function in a rat model. The results revealed that oral administration of sesamin for 4 weeks (100 and 200 mg/kg body weight) marginally improved blood glucose levels, body weight and significantly ameliorated the effects on heart rate and blood pressure in rats with type 1 diabetes relative to control rats. The QT interval of sesamin was also reduced relative to the control group. The findings indicated that sesamin has potential cardioprotective effects in the STZ-induced diabetes model. This suggested that this can be used as a novel treatment for patients with diabetes with cardiac dysfunction complication.

Novel therapeutic effects of sesamin on diabetes-induced cardiac dysfunction

PubMed Central

Thuy, Tran Duong; Phan, Nam Nhut; Wang, Chih-Yang; Yu, Han-Gang; Wang, Shu-Yin; Huang, Pung-Ling; Do, Yi-Yin; Lin, Yen-Chang

2017-01-01

Diabetes is a risk factor that increases the occurrence and severity of cardiovascular events. Cardiovascular complications are the leading cause of mortality of 75% of patients with diabetes >40 years old. Sesamin, the bioactive compound extracted from Sesamum indicum, is a natural compound that has diverse beneficial effects on hypoglycemia and reducing cholesterol. The aim of this study is to investigate sesamin effects to diabetes-inducing cardiac hypertrophy. In the present study bioinformatics analysis demonstrated cardiac hypertrophy signaling may be the most important pathway for upregulating genes in sesamin-treated groups. To verify the bioinformatics prediction, sesamin was used as the main bioactive compound to attenuate the impact of diabetes induced by streptozotocin (STZ) on cardiac function in a rat model. The results revealed that oral administration of sesamin for 4 weeks (100 and 200 mg/kg body weight) marginally improved blood glucose levels, body weight and significantly ameliorated the effects on heart rate and blood pressure in rats with type 1 diabetes relative to control rats. The QT interval of sesamin was also reduced relative to the control group. The findings indicated that sesamin has potential cardioprotective effects in the STZ-induced diabetes model. This suggested that this can be used as a novel treatment for patients with diabetes with cardiac dysfunction complication. PMID:28358428

Diversity, distribution and roles of osmoprotective compounds accumulated in halophytes under abiotic stress

PubMed Central

Slama, Inès; Abdelly, Chedly; Bouchereau, Alain; Flowers, Tim; Savouré, Arnould

2015-01-01

Background and Aims Osmolytes are low-molecular-weight organic solutes, a broad group that encompasses a variety of compounds such as amino acids, tertiary sulphonium and quaternary ammonium compounds, sugars and polyhydric alcohols. Osmolytes are accumulated in the cytoplasm of halophytic species in order to balance the osmotic potential of the Na+ and Cl− accumulated in the vacuole. The advantages of the accumulation of osmolytes are that they keep the main physiological functions of the cell active, the induction of their biosynthesis is controlled by environmental cues, and they can be synthesized at all developmental stages. In addition to their role in osmoregulation, osmolytes have crucial functions in protecting subcellular structures and in scavenging reactive oxygen species. Scope This review discusses the diversity of osmolytes among halophytes and their distribution within taxonomic groups, the intrinsic and extrinsic factors that influence their accumulation, and their role in osmoregulation and osmoprotection. Increasing the osmolyte content in plants is an interesting strategy to improve the growth and yield of crops upon exposure to salinity. Examples of transgenic plants as well as exogenous applications of some osmolytes are also discussed. Finally, the potential use of osmolytes in protein stabilization and solvation in biotechnology, including the pharmaceutical industry and medicine, are considered. PMID:25564467

Trialkylphosphine-stabilized copper(I) gallium(III) phenylchalcogenolate complexes: crystal structures and generation of ternary semiconductors by thermolysis.

PubMed

Kluge, Oliver; Krautscheid, Harald

2012-06-18

A series of organometallic trialkylphosphine-stabilized copper gallium phenylchalcogenolate complexes [(R(3)P)(m)Cu(n)Me(2-x)Ga(EPh)(n+x+1)] (R = Me, Et, (i)Pr, (t)Bu; E = S, Se, Te; x = 0, 1) has been prepared and structurally characterized by X-ray diffraction. From their molecular structures three groups of compounds can be distinguished: ionic compounds, ring systems, and cage structures. All these complexes contain one gallium atom bound to one or two methyl groups, whereas the number of copper atoms, and therefore the nuclearity of the complexes, is variable and depends mainly on size and amount of phosphine ligand used in synthesis. The Ga-E bonds are relatively rigid, in contrast to flexible Cu-E bonds. The lengths of the latter are controlled by the coordination number and steric influences. The Ga-E bond lengths depend systematically on the number of methyl groups bound to the gallium atom, with somewhat shorter bonds in monomethyl compounds compared to dimethyl compounds. Quantum chemical computations reproduce this trend and show furthermore that the rotation of one phenyl group around the Ga-E bond is a low energy process with two distinct minima, corresponding to two different conformations found experimentally. Mixtures of different types of chalcogen atoms on molecular scale are possible, and then ligand exchange reactions in solution lead to mixed site occupation. In thermogravimetric studies the complexes were converted into the ternary semiconductors CuGaE(2). The thermolysis reaction is completed at temperatures between 250 and 400 °C, typically with lower temperatures for the heavier chalcogens. Because of significant release of Me(3)Ga during the thermolysis process, and especially in case of copper excess in the precursor complexes, binary copper chalcogenides are obtained as additional thermolysis products. Quaternary semiconductors can be obtained from mixed chalcogen precursors.

Electrolyte solutions including a phosphoranimine compound, and energy storage devices including same

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klaehn, John R.; Dufek, Eric J.; Rollins, Harry W.

An electrolyte solution comprising at least one phosphoranimine compound and a metal salt. The at least one phosphoranimine compound comprises a compound of the chemical structure ##STR00001## where X is an organosilyl group or a tert-butyl group and each of R.sup.1, R.sup.2, and R.sup.3 is independently selected from the group consisting of an alkyl group, an aryl group, an alkoxy group, or an aryloxy group. An energy storage device including the electrolyte solution is also disclosed.

Sulfur in Cometary Dust

NASA Technical Reports Server (NTRS)

Fomenkova, M. N.

1997-01-01

The computer-intensive project consisted of the analysis and synthesis of existing data on composition of comet Halley dust particles. The main objective was to obtain a complete inventory of sulfur containing compounds in the comet Halley dust by building upon the existing classification of organic and inorganic compounds and applying a variety of statistical techniques for cluster and cross-correlational analyses. A student hired for this project wrote and tested the software to perform cluster analysis. The following tasks were carried out: (1) selecting the data from existing database for the proposed project; (2) finding access to a standard library of statistical routines for cluster analysis; (3) reformatting the data as necessary for input into the library routines; (4) performing cluster analysis and constructing hierarchical cluster trees using three methods to define the proximity of clusters; (5) presenting the output results in different formats to facilitate the interpretation of the obtained cluster trees; (6) selecting groups of data points common for all three trees as stable clusters. We have also considered the chemistry of sulfur in inorganic compounds.

Synthesis and Properties of Gelators Derived from Tetraphenylethylene and Gallic Acid with Aggregation-Induced Emission

NASA Astrophysics Data System (ADS)

Luo, Miao; Zhou, Xie; Chi, Zhenguo; Ma, Chunping; Zhang, Yi; Liu, Siwei; Xu, Jiarui

2013-09-01

Two novel organogelators (TEG and TAG) based on tetraphenylethylene and 3,4,5-tris(dodecyloxy) benzoic acid were synthesized through ester bond and amido bond linkages, respectively. Compounds TEG and TAG were able to induce gelation in ethanol. Aggregation-induced enhanced emission was observed in these organogelator molecules, with increased fluorescence intensity from the solutions to the gels. The completely thermoreversible gelation occurred due to the aggregation of the organogelators. In the process, a fibrous network was formed by a combination of intermolecular hydrogen bonding, π-π stacking and van der Waals interactions. These phenomena were observed in the xerogels by field-emission scanning electron microscopy and Fourier-transform infrared spectroscopy. The results of differential scanning calorimetry and polarized optical microscopy indicated that compound TAG exhibited stable liquid crystalline phases over a wide temperature range. The linking groups have severe influence on the properties of the organogelators, which was mainly attributed to the hydrogen bonding interaction in compound TAG.

Facile scission of isonitrile carbon–nitrogen triple bond using a diborane(4) reagent

PubMed Central

Asakawa, Hiroki; Lee, Ka-Ho; Lin, Zhenyang; Yamashita, Makoto

2014-01-01

Transition metal reagents and catalysts are generally effective to cleave all three bonds (one σ and two π) in a triple bond despite its high bonding energy. Recently, chemistry of single-bond cleavage by using main-group element compounds is rapidly being developed in the absence of transition metals. However, the cleavage of a triple bond using non-transition-metal compounds is less explored. Here we report that an unsymmetrical diborane(4) compound could react with carbon monoxide and tert-butyl isonitrile at room temperature. In the latter case, the carbon–nitrogen triple bond was completely cleaved in the absence of transition metal as confirmed by X-ray crystallographic analysis, 13C NMR spectroscopy with 13C labelling and DFT calculations. The DFT calculations also revealed the detailed reaction mechanism and indicated that the key for the carbon–nitrogen triple-bond cleavage could be attributed to the presence of nucleophilic nitrogen atom in one of the intermediates. PMID:24967910

Floral scent compounds of Amazonian Annonaceae species pollinated by small beetles and thrips.

PubMed

Jürgens, A; Webber, A C; Gottsberger, G

2000-11-01

Chemical analysis (GC-MS) yielded a total of 58 volatile compounds in the floral scents of six species of Annonaceae distributed in four genera (Xylopia, Anaxagorea, Duguetia, and Rollinia), Xylopia aromatica is pollinated principally by Thysanoptera and secondarily by small beetles (Nitidulidae and Staphylinidae), whereas the five other species were pollinated by Nitidulidae and Staphylinidae only. Although the six Annonaceae species attract a similar array of pollinator groups, the major constituents of their floral scents are of different biochemical origin. The fragrances of flowers of Anaxagorea brevipes and Anaxagorea dolichocarpa were dominated by esters of aliphatic acids (ethyl 2-methylbutanoate, ethyl 3-methylbutanoate), which were not detected in the other species. Monoterpenes (limonene, p-cymene, alpha-pinene) were the main scent compounds of Duguetia asterotricha, and naphthalene prevailed in the scent of Rollinia insignis flowers. The odors of X. aromatica and Xylopia benthamii flowers were dominated by high amounts of benzenoids (methylbenzoate, 2-phenylethyl alcohol).

Ethyl acetate fraction from Hibiscus sabdariffa L. attenuates diabetes-associated cognitive impairment in mice.

PubMed

Seung, Tae Wan; Park, Seon Kyeong; Kang, Jin Yong; Kim, Jong Min; Park, Sang Hyun; Kwon, Bong Seok; Lee, Chang Jun; Kang, Jeong Eun; Kim, Dae Ok; Lee, Uk; Heo, Ho Jin

2018-03-01

The ameliorating effects of the ethyl acetate fraction from Hibiscus sabdariffa L. (EFHS) 2 against diabetes mellitus (DM) 3 and DM-induced cognitive impairment were investigated on streptozotocin (STZ) 4 -induced DM mice. The EFHS groups showed improved hyperglycemia and glucose tolerance compared to the STZ group. Furthermore, their liver and kidney function and lipid metabolic imbalance in the blood serum were effectively recovered. The EFHS groups significantly ameliorated STZ-induced cognitive impairment in Y-maze, passive avoidance, and Morris water maze (MWM) 5 tests. The EFHS groups showed significant improvement in the antioxidant and cholinergic systems of the brain tissue. In addition, EFHS had an excellent ameliorating effect on protein expression levels from the tau hyperphosphorylation pathways, such as phospho-c-Jun N-terminal kinases (p-JNK), 6 phospho-tau (p-tau), 7 and cleaved poly (ADP-ribose) polymerase (c-PARP). 8 The main compounds of EFHS were identified as various phenolic compounds, including hibiscus acid, caffeoylquinic acid (CQA) 9 isomers, and quercetin derivates. Therefore, EFHS containing various physiologically active materials can potentially be used for improving DM-induced cognitive impairment via its antioxidant activity, improvement of the cholinergic system, and hyperphosphorylation tau signaling. Copyright © 2017 Elsevier Ltd. All rights reserved.

Dragon's blood dropping pills have protective effects on focal cerebral ischemia rats model.

PubMed

Xin, Nian; Yang, Fang-Ju; Li, Yan; Li, Yu-Juan; Dai, Rong-Ji; Meng, Wei-Wei; Chen, Yan; Deng, Yu-Lin

2013-12-15

Dragon's blood is a bright red resin obtained from Dracaena cochinchinensis (Lour.) S.C.Chen (Yunnan, China). As a traditional Chinese medicinal herb, it has great traditional medicinal value and is used for wound healing and to stop bleeding. Its main biological activity comes from phenolic compounds. In this study, phenolic compounds were made into dropping pills and their protective effects were examined by establishing focal cerebral ischemia rats model used method of Middle Cerebral Artery Occlusion (MCAO), and by investigating indexes of neurological scores, infarct volume, cerebral index, cerebral water content and oxidation stress. Compared to model group, high, middle and low groups of Dragon's blood dropping pills could improve the neurological function significantly (p<0.01) and reduce cerebral infarct volume of focal cerebral ischemia rats remarkably (p<0.05-0.01). Meanwhile, each group could alleviate cerebral water content and cerebral index (p<0.05-0.01) and regulate oxidative stress of focal cerebral ischemia rats obviously (p<0.05-0.01). Activities of middle group corresponded with that treated with positive control drug. The results obtained here showed that Dragon's blood dropping pills had protective effects on focal cerebral ischemia rats. Copyright © 2013 Elsevier GmbH. All rights reserved.

Complexes of DOTA-bisphosphonate conjugates: probes for determination of adsorption capacity and affinity constants of hydroxyapatite.

PubMed

Vitha, Tomas; Kubícek, Vojtech; Hermann, Petr; Kolar, Zvonimir I; Wolterbeek, Hubert Th; Peters, Joop A; Lukes, Ivan

2008-03-04

The adsorption on hydroxyapatite of three conjugates of a bisphosphonate and a macrocycle having C1, C2, and C3 spacers and their terbium complexes was studied by the radiotracer method using 160Tb as the label. The radiotracer-containing complex of the conjugate with the C3 spacer was used as a probe for the determination of the adsorption parameters of other bisphosphonates that lack a DOTA unit. A physicochemical model describing the competitive adsorption was successfully applied in the fitting of the obtained data. The maximum adsorption capacity of bisphosphonates containing bulky substituents is determined mainly by their size. For bisphosphonates having no DOTA moiety, the maximum adsorption capacity is determined by the electrostatic repulsion between negatively charged bisphosphonate groups. Compounds with a hydroxy or amino group attached to the alpha-carbon atom show higher affinities. Macrocyclic compounds containing a short spacer between the different bisphosphonic acid groups and the macrocyclic unit exhibit high affinities, indicating a synergic effect of the bisphosphonic and the macrocyclic groups during adsorption. The competition method described uses a well-characterized complex and allows a simple evaluation of the adsorption behavior of bisphosphonates. The application of the macrocycle-bisphosphonate conjugates allows easy radiolabeling via complexation of a suitable metal isotope.

Countercurrent chromatography separation of saponins by skeleton type from Ampelozizyphus amazonicus for off-line ultra-high-performance liquid chromatography/high resolution accurate mass spectrometry analysis and characterisation.

PubMed

de Souza Figueiredo, Fabiana; Celano, Rita; de Sousa Silva, Danila; das Neves Costa, Fernanda; Hewitson, Peter; Ignatova, Svetlana; Piccinelli, Anna Lisa; Rastrelli, Luca; Guimarães Leitão, Suzana; Guimarães Leitão, Gilda

2017-01-20

Ampelozizyphus amazonicus Ducke (Rhamnaceae), a medicinal plant used to prevent malaria, is a climbing shrub, native to the Amazonian region, with jujubogenin glycoside saponins as main compounds. The crude extract of this plant is too complex for any kind of structural identification, and HPLC separation was not sufficient to resolve this issue. Therefore, the aim of this work was to obtain saponin enriched fractions from the bark ethanol extract by countercurrent chromatography (CCC) for further isolation and identification/characterisation of the major saponins by HPLC and MS. The butanol extract was fractionated by CCC with hexane - ethyl acetate - butanol - ethanol - water (1:6:1:1:6; v/v) solvent system yielding 4 group fractions. The collected fractions were analysed by UHPLC-HRMS (ultra-high-performance liquid chromatography/high resolution accurate mass spectrometry) and MS n . Group 1 presented mainly oleane type saponins, and group 3 showed mainly jujubogenin glycosides, keto-dammarane type triterpene saponins and saponins with C 31 skeleton. Thus, CCC separated saponins from the butanol-rich extract by skeleton type. A further purification of group 3 by CCC (ethyl acetate - ethanol - water (1:0.2:1; v/v)) and HPLC-RI was performed in order to obtain these unusual aglycones in pure form. Copyright © 2016 Elsevier B.V. All rights reserved.

Experimental and theoretical investigation on the molecular structure, spectroscopic and electric properties of 2,4-dinitrodiphenylamine, 2-nitro-4-(trifluoromethyl)aniline and 4-bromo-2-nitroaniline.

PubMed

Hernández-Paredes, Javier; Hernández-Negrete, Ofelia; Carrillo-Torres, Roberto C; Sánchez-Zeferino, Raúl; Duarte-Moller, Alberto; Alvarez-Ramos, Mario E

2015-10-05

2,4-Dinitrodiphenylamine (I), 2-nitro-4-(trifluoromethyl)aniline (II) and 4-bromo-2-nitroaniline (III) have been investigated by DFT and experimental FTIR, Raman and UV-Vis spectroscopies. The gas-phase molecular geometries were consistent with similar compounds already reported in the literature. From the vibrational analysis, the main functional groups were identified and their absorption bands were assigned. Some differences were found between the calculated and the experimental UV-Vis spectra. These differences were analyzed and explained in terms of the TD-DFT/B3LYP limitations, which were mainly attributed to charge-transfer (CT) effects. These findings were in agreement with previous works, which reported that TD-DFT/B3LYP calculations diverge from experimental results when the electronic transitions involve CT. Despite this, TD-DFT/B3LYP calculations provided satisfactory results and a detailed description of the electronic transitions involved in the absorption bands of the UV-Vis spectra. In terms of the NLO properties, it was found that compound (I) is a good candidate for NLO applications and deserves further study due to its good β values. However, the β values for compounds (II) and (III) were negatively affected compared to those found on o-nitroaniline. Copyright © 2015 Elsevier B.V. All rights reserved.

Flavonoid Intake in European Adults (18 to 64 Years)

PubMed Central

Vogiatzoglou, Anna; Mulligan, Angela A.; Lentjes, Marleen A. H.; Luben, Robert N.; Spencer, Jeremy P. E.; Schroeter, Hagen; Khaw, Kay-Tee; Kuhnle, Gunter G. C.

2015-01-01

Background Flavonoids are a group of phenolic secondary plant metabolites that are ubiquitous in plant-based diets. Data from anthropological, observational and intervention studies have shown that many flavonoids are bioactive. For this reason, there is an increasing interest in investigating the potential health effects of these compounds. The translation of these findings into the context of the health of the general public requires detailed information on habitual dietary intake. However, only limited data are currently available for European populations. Objective The objective of this study is to determine the habitual intake and main sources of anthocyanidins, flavanols, flavanones, flavones, flavonols, proanthocyanidins, theaflavins and thearubigins in the European Union. Design We use food consumption data from the European Food Safety Authority (EFSA) and the FLAVIOLA Food Composition Database to estimate intake of flavonoids. Results Mean (±SEM) intake of total flavonoids in Europe was 428±49 mg/d, of which 136±14 mg/d were monomeric compounds. Gallated flavan-3-ols (53±12 mg/d) were the main contributor. The lowest flavonoid intake was observed in Mediterranean countries (monomeric compounds: 95±11 mg/d). The distribution of intake was skewed in many countries, especially in Germany (monomeric flavonoids; mean intake: 181 mg/d; median intake: 3 mg/d). Conclusions The habitual intake of flavonoids in Europe is below the amounts found to have a significant health effect. PMID:26010916

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silva, Camila F.N.; Lazarin, Angélica M., E-mail: amlazarin2@uem.br; Sernaglia, Rosana L.

Graphical abstract: Scanning electron microscopy photographs of calcium phosphate (a) and intercalated with p-aminobenzoic acid (b). Highlights: ► Calcium phosphate was intercalated with p-aminobenzoic acid. ► Guest molecule contains nitrogen and oxygen atoms from amine and carboxylic groups. ► These basic centers are potentially useful for cation coordination in ethanol solution. ► Crystal morphology of compounds is lamellar, it agrees with expected structural characteristics. -- Abstract: Crystalline lamellar calcium phosphate retained 4-aminobenzoic acid inside its cavity without leaching. The intense infrared bands in the 1033 and 1010 cm{sup −1} interval confirmed the presence of the phosphonate groups attached to themore » inorganic layer, with sharp and intense peaks in X-ray diffraction patterns, which gave basal distances of 712 and 1578 pm for the original and the intercalated compounds, respectively. Solid-state {sup 31}P nuclear magnetic resonance spectra presented only one peak for the phosphate groups attached to the main inorganic polymeric structure near −2.4 ppm. The adsorption isotherms from ethanol gave the maximum adsorption capacities of 6.44 and 3.34 mmol g{sup −1} for nickel and cobalt, respectively, which stability constant and distribution coefficient followed Co > Ni.« less

Direct thermal desorption in the analysis of cheese volatiles by gas chromatography and gas chromatography-mass spectrometry: comparison with simultaneous distillation-extraction and dynamic headspace.

PubMed

Valero, E; Sanz, J; Martínez-Castro, I

2001-06-01

Direct thermal desorption (DTD) has been used as a technique for extracting volatile components of cheese as a preliminary step to their gas chromatographic (GC) analysis. In this study, it is applied to different cheese varieties: Camembert, blue, Chaumes, and La Serena. Volatiles are also extracted using other techniques such as simultaneous distillation-extraction and dynamic headspace. Separation and identification of the cheese components are carried out by GC-mass spectrometry. Approximately 100 compounds are detected in the examined cheeses. The described results show that DTD is fast, simple, and easy to automate; requires only a small amount of sample (approximately 50 mg); and affords quantitative information about the main groups of compounds present in cheeses.

Structure-Activity Relationship Study on Isothiocyanates: Comparison of TRPA1-Activating Ability between Allyl Isothiocyanate and Specific Flavor Components of Wasabi, Horseradish, and White Mustard.

PubMed

Terada, Yuko; Masuda, Hideki; Watanabe, Tatsuo

2015-08-28

Allyl isothiocyanate (ITC) (4) is the main pungent component in wasabi, and it generates an acrid sensation by activating TRPA1. The flavor and pungency of ITCs vary depending on the compound. However, the differences in activity to activate TRPA1 between ITCs are not known except for a few compounds. To investigate the effect of carbon chain length and substituents of ITCs, the TRPA1-activiting ability of 16 ITCs was measured. Since most of the ITCs showed nearly equal TRPA1-activiting potency, the ITC moiety is likely the predominant contributor to their TRPA1-activating abilities, and contributions of other functional groups to their activities to activate TRPA1 are comparatively small.

Identification of nonvolatile compounds in clove (Syzygium aromaticum) from Manado

NASA Astrophysics Data System (ADS)

Fathoni, A.; Saepudin, E.; Cahyana, A. H.; Rahayu, D. U. C.; Haib, J.

2017-07-01

Syzygium aromaticum (clove) are native to Indonesia and have been widely used in food industry due to their flavor. Nonvolatile compounds contribute to flavor, mainly in their taste. Currently, there is very little information available about nonvolatile compounds in clove. Identification of nonvolatile compounds is important to improve clove's value. Compound extraction was conducted by maceration in ethanol. Fractionations of the extract were performed by using gravity column chromatography on silica gel and Sephadex LH-20 as stationary phase. Nonvolatile compounds were identified by Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS). LC-MS/MS was operated in negative mode with 0.1 % formic acid in water and acetonitrile as mobile phase. Nonvolatile compounds were identified by fragment analysis and compared to references. Several compounds had been identified and characterized asquinic acid, monogalloylglucose, gallic acid, digalloylglucose, isobiflorin, biflorin, ellagic acid, hydroxygallic acid, luteolin, quercetin, naringenin, kaempferol, isorhamnetin, dimethoxyluteolin, and rhamnetin. These compounds had two main flavor perceptions, i.e. astringent, and bitter.

Cytotoxic chalcones from some Indonesian Cryptocarya

NASA Astrophysics Data System (ADS)

Kurniadewi, F.; Syah, Y. M.; Juliawaty, L. D.; Hakim, E. H.; Koyama, K.; Kinoshita, K.

2017-07-01

Malignant tumors are one of the main causes of death in the world. Until now the search for cytotoxic (antitumor) compounds from nature, particularly from plants, is being a continuation activities. One group of plants that produce potential cytotoxic compounds is the Cryptocarya, one of the large genera of the Lauraceae family. As a part of our chemical and cytotoxic evaluation of the Cryptocarya species, we examined three species of Indonesian Cryptocarya. The sample of the wood of C. konishii hayata was collected from Cibodas Botanical Garden, West Java while the stem bark of C. phoebeopsis and C. cagayanensis were obtained from Sorong, Papua. Our investigation of flavonoid constituents on these species afforded three chalcone compounds i.e. desmethylinfectocaryone (1), infectocaryone (2) and cryptocaryone (3). The molecular structures of the isolated compounds were determined based on spectroscopic data, including UV, IR, 1D and 2D NMR. Cytotoxic effects of the compounds were evaluated using MTT [3-(4,5-dimethylthiazolyl-2)-2, 5-diphenyltetrazolium bromide] assay. Compound 1, 2 and 3 displayed strong cytotoxic properties (IC50 < 2 μg/mL) against Murine Leukemia P388 and HL 60 (blood premyelocytic leukemia) cells whereas 2 and 3 exhibited strong cytotoxicity properties against HCT116 (colon cancer). Cryptocaryone (3) also showed moderate cytotoxic properties (IC50 < 10 μg/mL) towards A549 (human lung adenocarcinoma epithelial) cells.

New 1,2,3-triazole-based analogues of benznidazole for use against Trypanosoma cruzi infection: In vitro and in vivo evaluations.

PubMed

Leite, Débora Inácio; Fontes, Fábio de Vasconcellos; Bastos, Monica Macedo; Hoelz, Lucas Villas Boas; Bianco, Maria da Conceição Avelino Dias; de Oliveira, Andressa Paula; da Silva, Patricia Bernardino; da Silva, Cristiane França; Batista, Denise da Gama Jean; da Gama, Aline Nefertiti Silva; Peres, Raiza Brandão; Villar, Jose Daniel Figueroa; Soeiro, Maria de Nazaré Correia; Boechat, Nubia

2018-05-09

Chagas disease has spread throughout the world mainly because of the migration of infected individuals. In Brazil, only benznidazole (Bnz) is used; however, it is toxic and not active in the chronic phase, and cases of resistance are described. This work aimed at the synthesis and the trypanocidal evaluation in vitro and in vivo of six new Bnz analogues (3-8). They were designed by exploring the bioisosteric substitution between the amide group contained in Bnz and the 1,2,3-triazole ring. All the compounds were synthesized in good yields. With the exception of compound 7, the in vitro biological evaluation shows that all Bnz analogues were active against the amastigote form, whereas only compounds 3, 4, 5, and 8 were active against trypomastigote. Compounds 4 and 5 showed the most promising activities in vitro against the form of trypomastigote, being more active than Bnz. In vivo evaluation of compounds, 3-8 showed lower potency and higher toxicity than Bnz. Although the 1,2,3-triazole ring has been described in the literature as an amide bioisostere, its substitution here has reduced the activity of the compounds and made them more toxic. Thus, further molecular optimization could provide novel therapeutic agents for Chagas' disease. © 2018 John Wiley & Sons A/S.

Comparison of sterols and fatty acids in two species of Ganoderma

PubMed Central

2012-01-01

Background Two species of Ganoderma, G. sinense and G. lucidum, are used as Lingzhi in China. Howerver, the content of triterpenoids and polysaccharides, main actives compounds, are significant different, though the extracts of both G. lucidum and G. sinense have antitumoral proliferation effect. It is suspected that other compounds contribute to their antitumoral activity. Sterols and fatty acids have obvious bioactivity. Therefore, determination and comparison of sterols and fatty acids is helpful to elucidate the active components of Lingzhi. Results Ergosterol, a specific component of fungal cell membrane, was rich in G. lucidum and G. sinense. But its content in G. lucidum (median content 705.0 μg·g-1, range 189.1-1453.3 μg·g-1, n = 19) was much higher than that in G. sinense (median content 80.1 μg·g-1, range 16.0-409.8 μg·g-1, n = 13). Hierarchical clustering analysis based on the content of ergosterol showed that 32 tested samples of Ganoderma were grouped into two main clusters, G. lucidum and G. sinense. Hierarchical clustering analysis based on the contents of ten fatty acids showed that two species of Ganoderma had no significant difference though two groups were also obtained. The similarity of two species of Ganoderma in fatty acids may be related to their antitumoral proliferation effect. Conclusions The content of ergosterol is much higher in G. lucidum than in G. sinense. Palmitic acid, linoleic acid, oleic acid, stearic acid are main fatty acids in Ganoderma and their content had no significant difference between G. lucidum and G. sinense, which may contribute to their antitumoral proliferation effect. PMID:22293530

Enzymatic synthesis of 1,3-dihydroxyphenylacetoyl-sn-glycerol: Optimization by response surface methodology and evaluation of its antioxidant and antibacterial activities.

PubMed

Kharrat, Nadia; Aissa, Imen; Dgachi, Youssef; Aloui, Fatma; Chabchoub, Fakher; Bouaziz, Mohamed; Gargouri, Youssef

2017-12-01

In this study, the enzymatic synthesis of phenylacetoyl glycerol ester was carried out as a response to the increasing consumer demand for natural compounds. 1,3-dihydroxyphenylacetoyl-sn-Glycerol (1,3-di-HPA-Gly), labeled as "natural" compound with interesting biological properties, has been successfully synthesized for the first time in good yield by a direct esterification of glycerol (Gly) with p-hydroxyphenylacetic acid (p-HPA) using immobilized Candida antarctica lipase as a biocatalyst. Spectroscopic analyses of purified esters showed that the glycerol was mono- or di-esterified on the primary hydroxyl group. These compounds were evaluated for their antioxidant activity using two different tests. The glycerol di-esters (1,3-di-HPA-Gly) showed a higher antiradical capacity than that of the butyl hydroxytoluene. Furthermore, compared to the p-HPA, synthesized ester (1,3-di-HPA-Gly) exhibited the most antibacterial effect mainly against Gram + bacteria. Among synthesized esters the 1,3-di-HPA-Gly was most effective as antioxidant and antibacterial compound. These findings could be the basis for a further exploitation of the new compound, 1,3-di-HPA-Gly, as antioxidant and antibacterial active ingredient in the cosmetic and pharmaceutical fields. Copyright © 2017. Published by Elsevier Inc.

Opsin evolution and expression in arthropod compound eyes and ocelli: insights from the cricket Gryllus bimaculatus.

PubMed

Henze, Miriam J; Dannenhauer, Kara; Kohler, Martin; Labhart, Thomas; Gesemann, Matthias

2012-08-30

Opsins are key proteins in animal photoreception. Together with a light-sensitive group, the chromophore, they form visual pigments which initiate the visual transduction cascade when photoactivated. The spectral absorption properties of visual pigments are mainly determined by their opsins, and thus opsins are crucial for understanding the adaptations of animal eyes. Studies on the phylogeny and expression pattern of opsins have received considerable attention, but our knowledge about insect visual opsins is still limited. Up to now, researchers have focused on holometabolous insects, while general conclusions require sampling from a broader range of taxa. We have therefore investigated visual opsins in the ocelli and compound eyes of the two-spotted cricket Gryllus bimaculatus, a hemimetabolous insect. Phylogenetic analyses place all identified cricket sequences within the three main visual opsin clades of insects. We assign three of these opsins to visual pigments found in the compound eyes with peak absorbances in the green (515 nm), blue (445 nm) and UV (332 nm) spectral range. Their expression pattern divides the retina into distinct regions: (1) the polarization-sensitive dorsal rim area with blue- and UV-opsin, (2) a newly-discovered ventral band of ommatidia with blue- and green-opsin and (3) the remainder of the compound eye with UV- and green-opsin. In addition, we provide evidence for two ocellar photopigments with peak absorbances in the green (511 nm) and UV (350 nm) spectral range, and with opsins that differ from those expressed in the compound eyes. Our data show that cricket eyes are spectrally more specialized than has previously been assumed, suggesting that similar adaptations in other insect species might have been overlooked. The arrangement of spectral receptor types within some ommatidia of the cricket compound eyes differs from the generally accepted pattern found in holometabolous insect taxa and awaits a functional explanation. From the opsin phylogeny, we conclude that gene duplications, which permitted differential opsin expression in insect ocelli and compound eyes, occurred independently in several insect lineages and are recent compared to the origin of the eyes themselves.

Opsin evolution and expression in Arthropod compound Eyes and Ocelli: Insights from the cricket Gryllus bimaculatus

PubMed Central

2012-01-01

Background Opsins are key proteins in animal photoreception. Together with a light-sensitive group, the chromophore, they form visual pigments which initiate the visual transduction cascade when photoactivated. The spectral absorption properties of visual pigments are mainly determined by their opsins, and thus opsins are crucial for understanding the adaptations of animal eyes. Studies on the phylogeny and expression pattern of opsins have received considerable attention, but our knowledge about insect visual opsins is still limited. Up to now, researchers have focused on holometabolous insects, while general conclusions require sampling from a broader range of taxa. We have therefore investigated visual opsins in the ocelli and compound eyes of the two-spotted cricket Gryllus bimaculatus, a hemimetabolous insect. Results Phylogenetic analyses place all identified cricket sequences within the three main visual opsin clades of insects. We assign three of these opsins to visual pigments found in the compound eyes with peak absorbances in the green (515 nm), blue (445 nm) and UV (332 nm) spectral range. Their expression pattern divides the retina into distinct regions: (1) the polarization-sensitive dorsal rim area with blue- and UV-opsin, (2) a newly-discovered ventral band of ommatidia with blue- and green-opsin and (3) the remainder of the compound eye with UV- and green-opsin. In addition, we provide evidence for two ocellar photopigments with peak absorbances in the green (511 nm) and UV (350 nm) spectral range, and with opsins that differ from those expressed in the compound eyes. Conclusions Our data show that cricket eyes are spectrally more specialized than has previously been assumed, suggesting that similar adaptations in other insect species might have been overlooked. The arrangement of spectral receptor types within some ommatidia of the cricket compound eyes differs from the generally accepted pattern found in holometabolous insect taxa and awaits a functional explanation. From the opsin phylogeny, we conclude that gene duplications, which permitted differential opsin expression in insect ocelli and compound eyes, occurred independently in several insect lineages and are recent compared to the origin of the eyes themselves. PMID:22935102

Immunosuppressive Effects of Natural α,β-Unsaturated Carbonyl-Based Compounds, and Their Analogs and Derivatives, on Immune Cells: A Review.

PubMed

Arshad, Laiba; Jantan, Ibrahim; Bukhari, Syed Nasir Abbas; Haque, Md Areeful

2017-01-01

The immune system is complex and pervasive as it functions to prevent or limit infections in the human body. In a healthy organism, the immune system and the redox balance of immune cells maintain homeostasis within the body. The failure to maintain the balance may lead to impaired immune response and either over activity or abnormally low activity of the immune cells resulting in autoimmune or immune deficiency diseases. Compounds containing α,β-unsaturated carbonyl-based moieties are often reactive. The reactivity of these groups is responsible for their diverse pharmacological activities, and the most important and widely studied include the natural compounds curcumin, chalcone, and zerumbone. Numerous studies have revealed the mainly immunosuppressive and anti-inflammatory activities of the aforesaid compounds. This review highlights the specific immunosuppressive effects of these natural α,β-unsaturated carbonyl-based compounds, and their analogs and derivatives on different types of immune cells of the innate (granulocytes, monocytes, macrophages, and dendritic cells) and adaptive (T cells, B cells, and natural killer cells) immune systems. The inhibitory effects of these compounds have been comprehensively studied on neutrophils, monocytes and macrophages but their effects on T cells, B cells, natural killer cells, and dendritic cells have not been well investigated. It is of paramount importance to continue generating experimental data on the mechanisms of action of α,β-unsaturated carbonyl-based compounds on immune cells to provide useful information for ensuing research to discover new immunomodulating agents.

Immunosuppressive Effects of Natural α,β-Unsaturated Carbonyl-Based Compounds, and Their Analogs and Derivatives, on Immune Cells: A Review

PubMed Central

Arshad, Laiba; Jantan, Ibrahim; Bukhari, Syed Nasir Abbas; Haque, Md. Areeful

2017-01-01

The immune system is complex and pervasive as it functions to prevent or limit infections in the human body. In a healthy organism, the immune system and the redox balance of immune cells maintain homeostasis within the body. The failure to maintain the balance may lead to impaired immune response and either over activity or abnormally low activity of the immune cells resulting in autoimmune or immune deficiency diseases. Compounds containing α,β-unsaturated carbonyl-based moieties are often reactive. The reactivity of these groups is responsible for their diverse pharmacological activities, and the most important and widely studied include the natural compounds curcumin, chalcone, and zerumbone. Numerous studies have revealed the mainly immunosuppressive and anti-inflammatory activities of the aforesaid compounds. This review highlights the specific immunosuppressive effects of these natural α,β-unsaturated carbonyl-based compounds, and their analogs and derivatives on different types of immune cells of the innate (granulocytes, monocytes, macrophages, and dendritic cells) and adaptive (T cells, B cells, and natural killer cells) immune systems. The inhibitory effects of these compounds have been comprehensively studied on neutrophils, monocytes and macrophages but their effects on T cells, B cells, natural killer cells, and dendritic cells have not been well investigated. It is of paramount importance to continue generating experimental data on the mechanisms of action of α,β-unsaturated carbonyl-based compounds on immune cells to provide useful information for ensuing research to discover new immunomodulating agents. PMID:28194110

The Bear Went Through the Mountain: Russia Appraises its Five-Day War in South Ossetia

DTIC Science & Technology

2009-01-01

troops in an information deficit . The main problem was noted as “the lack of the requisite space grouping and GLONASS receivers.”26 Electronic warfare...people while imposing on them goals useful to the one using the information weapon. Methods include both constant information noise and an information...American Gillette because its steel was better. The latter produced a smoother shave only because the West coated their blades with a polymer compound of

1-Bromo-2,3,5,6-tetra­fluoro-4-nitro­benzene

PubMed Central

Stein, Mario; Schwarzer, Anke; Hulliger, Jürg; Weber, Edwin

2011-01-01

In the title compound, C6BrF4NO2, the nitro group is twisted by 41.7 (3)° with reference to the arene ring mean plane. The main inter­actions stabilizing the crystal structure include O⋯Br contacts [3.150 (2) and 3.201 (2) Å], while F⋯F inter­actions are minor [2.863 (3)–2.908 (3) Å]. PMID:21837056

Thermoelectric materials with filled skutterudite structure for thermoelectric devices

NASA Technical Reports Server (NTRS)

Fleurial, Jean-Pierre (Inventor); Borshchevsky, Alex (Inventor); Caillat, Thierry (Inventor); Morelli, Donald T. (Inventor); Meisner, Gregory P. (Inventor)

2002-01-01

A class of thermoelectric compounds based on the skutterudite structure with heavy filling atoms in the empty octants and substituting transition metals and main-group atoms. High Seebeck coefficients and low thermal conductivities are achieved in combination with large electrical conductivities in these filled skutterudites for large ZT values. Substituting and filling methods are disclosed to synthesize skutterudite compositions with desired thermoelectric properties. A melting and/or sintering process in combination with powder metallurgy techniques is used to fabricate these new materials.

Thermoelectric devices based on materials with filled skutterudite structures

NASA Technical Reports Server (NTRS)

Fleurial, Jean-Pierre (Inventor); Borshchevsky, Alex (Inventor); Caillat, Thierry (Inventor); Morelli, Donald T. (Inventor); Meisner, Gregory P. (Inventor)

2003-01-01

A class of thermoelectric compounds based on the skutterudite structure with heavy filling atoms in the empty octants and substituting transition metals and main-group atoms. High Seebeck coefficients and low thermal conductivities are achieved in combination with large electrical conductivities in these filled skutterudites for large ZT values. Substituting and filling methods are disclosed to synthesize skutterudite compositions with desired thermoelectric properties. A melting and/or sintering process in combination with powder metallurgy techniques is used to fabricate these new materials.

Removing 3,5-Dichlorophenol from Wastewater by Alternative Adsorbents

NASA Astrophysics Data System (ADS)

Kobetičová, Hana; Galbičková, Blanka; Ševčíková, Janka; Soldán, Maroš

2014-12-01

The main objective of this paper is to evaluate an efficiency of 3,5 - dichlorophenol removal from wastewater by using alternative adsorbents. Chlorophenols are organic compounds consisting of a benzene ring, OH groups and also atoms of chlorine. Chlorophenols may have a huge isomere variety that means there are differences in their chemical and physical properties. Due to their toxicity it is necessary to remove them from waste water and in this paper an alternative way of such process is described.

Detection, composition and treatment of volatile organic compounds from waste treatment plants.

PubMed

Font, Xavier; Artola, Adriana; Sánchez, Antoni

2011-01-01

Environmental policies at the European and global level support the diversion of wastes from landfills for their treatment in different facilities. Organic waste is mainly treated or valorized through composting, anaerobic digestion or a combination of both treatments. Thus, there are an increasing number of waste treatment plants using this type of biological treatment. During waste handling and biological decomposition steps a number of gaseous compounds are generated or removed from the organic matrix and emitted. Different families of Volatile Organic Compounds (VOC) can be found in these emissions. Many of these compounds are also sources of odor nuisance. In fact, odors are the main source of complaints and social impacts of any waste treatment plant. This work presents a summary of the main types of VOC emitted in organic waste treatment facilities and the methods used to detect and quantify these compounds, together with the treatment methods applied to gaseous emissions commonly used in composting and anaerobic digestion facilities.

Detection, Composition and Treatment of Volatile Organic Compounds from Waste Treatment Plants

PubMed Central

Font, Xavier; Artola, Adriana; Sánchez, Antoni

2011-01-01

Environmental policies at the European and global level support the diversion of wastes from landfills for their treatment in different facilities. Organic waste is mainly treated or valorized through composting, anaerobic digestion or a combination of both treatments. Thus, there are an increasing number of waste treatment plants using this type of biological treatment. During waste handling and biological decomposition steps a number of gaseous compounds are generated or removed from the organic matrix and emitted. Different families of Volatile Organic Compounds (VOC) can be found in these emissions. Many of these compounds are also sources of odor nuisance. In fact, odors are the main source of complaints and social impacts of any waste treatment plant. This work presents a summary of the main types of VOC emitted in organic waste treatment facilities and the methods used to detect and quantify these compounds, together with the treatment methods applied to gaseous emissions commonly used in composting and anaerobic digestion facilities. PMID:22163835

Aloe vera as a functional ingredient in foods.

PubMed

Rodríguez Rodríguez, Elena; Darias Martín, Jacinto; Díaz Romero, Carlos

2010-04-01

The main scientific discoveries on Aloe vera published mainly in the last three decades are presented in this work. After describing Aloe from a botanical point of view, the papers related with the chemical composition of different parts of the leaf of Aloe, particularly those in which the gel is described and are presented in a synthetic manner. The chemical analyses reveal that Aloe gel contains mannose polymers with some glucose and other sugars, among which the most important is Acemannan. Besides these, other components such as glycoproteins, enzymes, amino acids, vitamins, and minerals are described. Different factors also affecting the chemical composition of the gel, such as species and variety, climatic and soil conditions, cultivation methods, processing and preservation, are enumerated and discussed. On the other hand, the main therapeutic applications have been revised and the possible damaging effects of Aloe are also commented upon. A special emphasis is placed on the biologically active compounds or groups of compounds responsible for the therapeutic applications and which are their action mechanisms. The paper concludes that more research is needed to confirm the therapeutic and beneficial effects and to definitively clarify the myth surrounding Aloe vera. A general view on the problem of the commercialization and establishment of the quality and safety of Aloe products in the food industry has been offered here. The main points and European regulations that need to be considered regarding the quality control of prepared Aloe products are presented in this paper.

The Pocket-4-Life project, bioavailability and beneficial properties of the bioactive compounds of espresso coffee and cocoa-based confectionery containing coffee: study protocol for a randomized cross-over trial.

PubMed

Mena, Pedro; Tassotti, Michele; Martini, Daniela; Rosi, Alice; Brighenti, Furio; Del Rio, Daniele

2017-11-09

Coffee is an important source of bioactive compounds, including caffeine, phenolic compounds (mainly chlorogenic acids), trigonelline, and diterpenes. Several studies have highlighted the preventive effects of coffee consumption on major cardiometabolic diseases, but the impact of coffee dosage on markers of cardiometabolic risk is not well understood. Moreover, the pool of coffee-derived circulating metabolites and the contribution of each metabolite to disease prevention still need to be evaluated in real-life settings. The aim of this study will be to define the bioavailability and beneficial properties of coffee bioactive compounds on the basis of different levels of consumption, by using an innovative experimental design. The contribution of cocoa-based products containing coffee to the pool of circulating metabolites and their putative bioactivity will also be investigated. A three-arm, crossover, randomized trial will be conducted. Twenty-one volunteers will be randomly assigned to consume three treatments in a random order for 1 month: 1 cup of espresso coffee/day, 3 cups of espresso coffee/day, and 1 cup of espresso coffee plus 2 cocoa-based products containing coffee twice per day. The last day of each treatment, blood and urine samples will be collected at specific time points, up to 24 hours following the consumption of the first product. At the end of each treatment the same protocol will be repeated, switching the allocation group. Besides the bioavailability of the coffee/cocoa bioactive compounds, the effect of the coffee/cocoa consumption on several cardiometabolic risk factors (anthropometric measures, blood pressure, inflammatory markers, trimethylamine N-oxide, nitric oxide, blood lipids, fasting indices of glucose/insulin metabolism, DNA damage, eicosanoids, and nutri-metabolomics) will be investigated. Results will provide information on the bioavailability of the main groups of phytochemicals in coffee and on their modulation by the level of consumption. Findings will also show the circulating metabolites and their bioactivity when coffee consumption is substituted with the intake of cocoa-based products containing coffee. Finally, the effect of different levels of 1-month coffee consumption on cardiometabolic risk factors will be elucidated, likely providing additional insights on the role of coffee in the protection against chronic diseases. ClinicalTrials.gov, NCT03166540 . Registered on May 21, 2017.

Categorisation of Drought Indices Used in Agricultural Meteorology

NASA Astrophysics Data System (ADS)

Dunkel, Z.

2009-09-01

The research and the operative work use many type of indices in everyday meteorological practice. The goal of present summary is to group the indices used for identification of drought phenomenon in the agricultural meteorology practice. Besides summarising the indices the different drought definitions are evaluated. Drought indices seem to be the simplest tools in drought analysis. The more or less well known and popular indices have been collected and compared not only with the well known simple but more complicated water balance and so called ‘recursive' indices beside few ones use remotely sensed data, mainly satellite born information. The indices are classified into five groups, namely ‘precipitation', ‘water balance', ‘soil moisture', ‘recursive' and ‘remote sensing' indices. For every group typical expressions are given and analysed for their performance and comparability. Taking into consideration that the drought is a compound concept few drought definitions are examined together with the drought indices. As any classification the presented categories have got their limitation but the hope is that as wide review is given as it is possible using mainly meteorological data and information.

Soil surface lowering due to soil erosion in villages near Lake Victoria, Uganda

NASA Astrophysics Data System (ADS)

de Meyer, A.; Deckers, J.; Poesen, J.; Isabirye, M.

2009-04-01

In the effort to pinpoint the sources of sediment pollution in Lake Victoria, the contribution of sedi-ment from compounds, landing sites, main roads and footpaths is determined in the catchment of Na-bera Bay and Kafunda Bay at the northern shore of Lake Victoria in southern Uganda. The amount of soil loss in compounds and landing sites is determined by the reconstruction of the original and current soil surface according to botanical and man-made datable objects. The soil erosion rate is then deter-mined by dividing the eroded soil volume (corrected for compaction) by the age of the oldest datable object. In the study area, the average soil erosion rate in compounds amounts to 107 Mg ha-1 year-1 (per unit compound) and in landing sites to 207 Mg ha-1 year-1 (per unit landing site). Although com-pounds and landing sites occupy a small area of the study area (1.1 %), they are a major source of sediment to Lake Victoria (63 %). The soil loss on footpaths and main roads is calculated by multip-lying the total length of footpaths and main roads with the average width and depth (measured towards a reference surface). After the correction for compaction is carried out, the soil erosion rate on foot-paths amounts to 34 Mg ha-1 year-1 and on main roads to 35 Mg ha-1 year-1. Also footpaths and main roads occupy a small area of the study area (1.1 %), but contribute disproportionately to the total soil loss in the catchment (22 %). In this research, the information about the village/compound given by the villager/owner is indispensable. In accordance to an adaptation of the model of McHugh et al. (2002), 32 % of the sediment that is generated in the catchment, is deposited in Lake Victoria (i.e. 2 209 Mg year-1 or 0.7 Mg ha-1 year-1). The main buffer in the study area is papyrus at the shore of Lake Victoria. Also sugarcane can be a major buffer. However, the sugarcane-area is intersected by com-pounds, landing sites, footpaths and main roads that generate large amounts of sediment and function as main bypass mechanisms (high CR) facilitating and enhancing sediment delivery to Lake Victoria.

Method of making compound semiconductor films and making related electronic devices

DOEpatents

Basol, Bulent M.; Kapur, Vijay K.; Halani, Arvind T.; Leidholm, Craig R.; Roe, Robert A.

1999-01-01

A method of forming a compound film includes the steps of preparing a source material, depositing the source material on a base to form a precursor film, and heating the precursor film in a suitable atmosphere to form a film. The source material includes Group IB-IIIA alloy-containing particles having at least one Group IB-IIIA alloy phase, with Group IB-IIIA alloys constituting greater than about 50 molar percent of the Group IB elements and greater than about 50 molar percent of the Group IIIA elements in the source material. The film, then, includes a Group IB-IIIA-VIA compound. The molar ratio of Group IB to Group IIIA elements in the source material may be greater than about 0.80 and less than about 1.0, or substantially greater than 1.0, in which case this ratio in the compound film may be reduced to greater than about 0.80 and less than about 1.0. The source material may be prepared as an ink from particles in powder form. The alloy phase may include a dopant. Compound films including a Group IIB-IVA-VA compound or a Group IB-VA-VIA compound may be substituted using appropriate substitutions in the method. The method, also, is applicable to fabrication of solar cells and other electronic devices.

Half a Century of Hawaiian Marine Natural Products.

PubMed

Hagiwara, Kehau A; Wright, Anthony D

2016-06-01

The following review covers the primary literature concerning marine natural products isolated for the first time from organisms collected around the islands of Hawaii published in the 51-year period 1964 to July 2015. The review is divided into seven main sections based on major taxonomic groupings; algae, sponges, mollusks, miscellaneous invertebrates, cyanobacteria, bacteria, and fungi. The aim of the review is to discuss the compounds and information concerning their original biological activity and other potentially interesting properties. The majority of the 320 structures of isolated compounds are not shown directly in the review but are contained in the Supporting Information section in 22 figures, Figs. 1 S-22 S. The Supporting Information section also contains Table 1 S that has information relating to the taxonomic identification of the source organism of each compound, collection location of the source organism, a trivial or semi-systematic name for each compound, as well as its general structural class. The authors hope that this review will be the spawning ground for other reviews and the basis for a great deal more research into the marine life found in Hawaiian waters. Georg Thieme Verlag KG Stuttgart · New York.

Synthesis and antioxidant, anti-inflammatory and gastroprotector activities of anethole and related compounds.

PubMed

Freire, Rosemayre S; Morais, Selene M; Catunda-Junior, Francisco Eduardo A; Pinheiro, Diana C S N

2005-07-01

Some derivatives of trans-anethole [1-methoxy-4-(1-propenyl)-benzene] (1) were synthesized, by introducing hydroxyl groups in the double bond of the propenyl moiety. Two types of reactions were performed: (i) oxymercuration/demercuration that formed two products, the mono-hydroxyl derivative, 1-hydroxy-1-(4-methoxyphenyl)-propane (2) and in lesser extent the dihydroxyl derivative, 1,2-dihydroxy-1-(4-methoxyphenyl)-propane (3) and (ii) epoxidation with m-chloroperbenzoic acid that also led to the formation of two products, the dihydroxyl derivative (3) and the correspondent m-chloro-benzoic acid mono-ester, 1-hydroxy-1(4-methoxyphenyl)-2-m-chlorobenzoyl-propane (4). The structures of these compounds were confirmed mainly by mass, IR, 1H and 13C NMR spectral data. The activity of anethole and hydroxylated derivatives was evaluated using antioxidant, anti-inflammatory and gastroprotector tests. Compounds (2) and (3) were more active antioxidant agents than (1) and (4). In the anti-inflammatory assay, anethole showed lower activity than hydroxylated derivatives. Anethole and in lesser extent its derivatives 2 and 4 showed significant gastroprotector activity. All tested compounds do not alter significantly the total number of white blood cells.

Phenethyl ester and amide of Ferulic Acids: Synthesis and bioactivity against P388 Leukemia Murine Cells

NASA Astrophysics Data System (ADS)

Firdaus; Soekamto, N. H.; Seniwati; Islam, M. F.; Sultan

2018-03-01

Bioactivity of a compound is closely related to the molecular structure of the compound concerned, its strength being the quantitative relation of the strength of the activity of the group it possesses. The combining of moieties of the active compounds will produce more active compounds. Most phenolic compounds as well as compounds containing moiety phenethyl groups have potential activity as anticancer. Combining phenolic groups and phenethyl groups in a compound will result in compounds having strong anticancer bioactivity. This study aims to combine the feruloyl and phenethyl groups to form esters and amides by synthesize of phenethyl trans-3-(4-hydroxy-3-methoxyphenyl)acrylate (5) and trans-3-(4- hydroxy-3-methoxyphenyl)-N-phenethylacrylamide (6) from ferulic acid with phenethyl alcohol and phenethylamine, and to study their bioactivity as anticancer. The synthesis of both compounds was conducted via indirect reaction, including acetylation, chlorination, esterfication/amidation, and deacetylation. Structures of products were characterized by FTIR and NMR data, and their bioactivity assay of the compounds against P388 Leukemia Murine Cells was conducted by an MTT method. Results showed that the compound 5 was obtained as a yellow gel with the IC50 of 10.79 μg/mL (36.21 μΜ), and the compound 6 was a yellowish solid with a melting point of 118-120°C and the IC50 of 29.14 μg/mL (97.79 μΜ). These compounds were more active than the analog compounds.

Phytochemical Compounds and Antioxidant Capacity of Tucum-Do-Cerrado (Bactris setosa Mart), Brazil's Native Fruit.

PubMed

Rosa, Fernanda R; Arruda, Andréa F; Siqueira, Egle M A; Arruda, Sandra F

2016-02-23

This study identified major phenolic compounds of the tucum-do-cerrado (Bactris setosa) peel, as well as antioxidant activity and total phytochemical compound concentration of different extracts of the peel and pulp of this fruit. Phenolic compounds of the different extracts of tucum-do-cerrado peel were identified and quantified using a high-performance liquid chromatography system coupled to a diode array detector (DAD). Total phytochemical compound content was determined by spectrophotometric assays and the antioxidant activity by ferric reducing antioxidant power and β-carotene/linoleic assays. Total phenolic, flavanols, total anthocyanins and yellow flavonoids concentration of tucum-do-cerrado were 122-, 14-, 264- and 61-fold higher in the peel than in the pulp, respectively. The aqueous, methanolic and ethanolic extracts of the tucum-do-cerrado peel exhibited higher antioxidant activity compared to its pulp. Flavanols, anthocyanins, flavones, phenolic acids and stilbenes were the main phenolic classes identified in the tucum-do-cerrado peel extracts. Results suggest that the antioxidant capacity and the phytochemical compound content of the tucum-do-cerrado are mainly associated with the peel. Although flavonoids are the main compounds identified in tucum-do-cerrado peel, other phenolics identified in minor amounts, such as phenolic acids and stilbenes, may be responsible for the high antioxidant capacity of the fruit.

Cyclometalated Iminophosphorane Gold(III) and Platinum(II) Complexes. A Highly Permeable Cationic Platinum(II) Compound with Promising Anticancer Properties

PubMed Central

2015-01-01

New organometallic gold(III) and platinum(II) complexes containing iminophosphorane ligands are described. Most of them are more cytotoxic to a number of human cancer cell lines than cisplatin. Cationic Pt(II) derivatives 4 and 5, which differ only in the anion, Hg2Cl62– or PF6– respectively, display almost identical IC50 values in the sub-micromolar range (25–335-fold more active than cisplatin on these cell lines). The gold compounds induced mainly caspase-independent cell death, as previously reported for related cycloaurated compounds containing IM ligands. Cycloplatinated compounds 3, 4, and 5 can also activate alternative caspase-independent mechanisms of death. However, at short incubation times cell death seems to be mainly caspase dependent, suggesting that the main mechanism of cell death for these compounds is apoptosis. Mercury-free compound 5 does not interact with plasmid (pBR322) DNA or with calf thymus DNA. Permeability studies of 5 by two different assays, in vitro Caco-2 monolayers and a rat perfusion model, have revealed a high permeability profile for this compound (comparable to that of metoprolol or caffeine) and an estimated oral fraction absorbed of 100%, which potentially makes it a good candidate for oral administration. PMID:26147404

Phytochemical Compounds and Antioxidant Capacity of Tucum-Do-Cerrado (Bactris setosa Mart), Brazil’s Native Fruit

PubMed Central

Rosa, Fernanda R.; Arruda, Andréa F.; Siqueira, Egle M. A.; Arruda, Sandra F.

2016-01-01

This study identified major phenolic compounds of the tucum-do-cerrado (Bactris setosa) peel, as well as antioxidant activity and total phytochemical compound concentration of different extracts of the peel and pulp of this fruit. Phenolic compounds of the different extracts of tucum-do-cerrado peel were identified and quantified using a high-performance liquid chromatography system coupled to a diode array detector (DAD). Total phytochemical compound content was determined by spectrophotometric assays and the antioxidant activity by ferric reducing antioxidant power and β-carotene/linoleic assays. Total phenolic, flavanols, total anthocyanins and yellow flavonoids concentration of tucum-do-cerrado were 122-, 14-, 264- and 61-fold higher in the peel than in the pulp, respectively. The aqueous, methanolic and ethanolic extracts of the tucum-do-cerrado peel exhibited higher antioxidant activity compared to its pulp. Flavanols, anthocyanins, flavones, phenolic acids and stilbenes were the main phenolic classes identified in the tucum-do-cerrado peel extracts. Results suggest that the antioxidant capacity and the phytochemical compound content of the tucum-do-cerrado are mainly associated with the peel. Although flavonoids are the main compounds identified in tucum-do-cerrado peel, other phenolics identified in minor amounts, such as phenolic acids and stilbenes, may be responsible for the high antioxidant capacity of the fruit. PMID:26907338

Diazo Compounds: Versatile Tools for Chemical Biology.

PubMed

Mix, Kalie A; Aronoff, Matthew R; Raines, Ronald T

2016-12-16

Diazo groups have broad and tunable reactivity. That and other attributes endow diazo compounds with the potential to be valuable reagents for chemical biologists. The presence of diazo groups in natural products underscores their metabolic stability and anticipates their utility in a biological context. The chemoselectivity of diazo groups, even in the presence of azido groups, presents many opportunities. Already, diazo compounds have served as chemical probes and elicited novel modifications of proteins and nucleic acids. Here, we review advances that have facilitated the chemical synthesis of diazo compounds, and we highlight applications of diazo compounds in the detection and modification of biomolecules.

Oxide-based method of making compound semiconductor films and making related electronic devices

DOEpatents

Kapur, Vijay K.; Basol, Bulent M.; Leidholm, Craig R.; Roe, Robert A.

2000-01-01

A method for forming a compound film includes the steps of preparing a source material, depositing the source material on a base and forming a preparatory film from the source material, heating the preparatory film in a suitable atmosphere to form a precursor film, and providing suitable material to said precursor film to form the compound film. The source material includes oxide-containing particles including Group IB and IIIA elements. The precursor film includes non-oxide Group IB and IIIA elements. The compound film includes a Group IB-IIIA-VIA compound. The oxides may constitute greater than about 95 molar percent of the Group IB elements and greater than about 95 molar percent of the Group IIIA elements in the source material. Similarly, non-oxides may constitute greater than about 95 molar percent of the Group IB elements and greater than about 95 molar percent of the Group IIIA elements in the precursor film. The molar ratio of Group IB to Group IIIA elements in the source material may be greater than about 0.6 and less than about 1.0, or substantially greater that 1.0, in which case this ratio in the compound film may be reduced to greater than about 0.6 and less than about 1.0. The source material may be prepared as an ink from particles in powder form. The oxide-containing particles may include a dopant, as may the compound film. Compound films including a Group IIB-IVA-VA compound may be substituted using appropriate substitutions in the method. The method, also, is applicable to fabrication of solar cells and other electronic devices.

Study of the interaction of 1,4-dihydropyridine derivatives with glucocorticoid hormone receptors from the rat liver.

PubMed

Vaitkuviene, Aida; Ulinskaite, Audrone; Meskys, Rolandas; Duburs, Gunars; Klusa, Vija; Liutkevicius, Evaldas

2006-01-01

Seventeen derivatives of 1,4-dihydropyridine (DHP) series were tested in vitro for their ability to inhibit [1,2,4-(3)H]-dexamethasone binding to glucocorticoid receptor from the rat liver cytosol. Depending on structural features and inhibiting activities, the compounds can be divided into three groups. The first group (nifedipine, foridone, J-6-163, OSI-4164 and OSI-7724) had the highest activity: they inhibited specific ligand-receptor binding by 70-80% at concentrations of 10(-5) M and 10(-4) M, with apparent IC(50)values of 1.5-6.0 muM. The second group (cerebrocrast, diethone, OSI-1211 and OSI-7265) was active at concentration of 10(-4) M, and their IC(50) values were 23-45 muM; compound OSI-5003 was almost inactive. Both groups are compounds with scarce water solubility, more or less lipophilic. The third group of compounds comprises ionogenic compounds (organic cations or anions with corresponding inorganic counterions): most of them are water-soluble (glutapyrone, carbatone, gammapyrone, OSI-2780, OSI-1580, OSI-2140) or liposome-forming (A-74). They lack the above-mentioned activity. Among the first two groups, compounds possessing more bulky substituents in positions 3 and 5 are less active. The aromatic ring in the position 4 is essential for the optimal activity. It seems that there is a bell-shaped dependence of activity upon lipophilicity. In general, the compounds of the first group are strong Ca-antagonists, while the second group includes moderate Ca-antagonists, but each group comprises also compounds which lack Ca antagonistic activity. All compounds of the third group lack Ca antagonistic properties.

Characterization and risk assessment of seasonal and weather dynamics in organic pollutant mixtures from discharge of a separate sewer system.

PubMed

Beckers, Liza-Marie; Busch, Wibke; Krauss, Martin; Schulze, Tobias; Brack, Werner

2018-05-15

Sites of wastewater discharge are hotspots for pollution of freshwaters with organic micropollutants and are often associated with adverse effects to aquatic organisms. The assessment, monitoring and managment of these hotspots is challenged by variations in the pollutant mixture composition due to season, weather conditions and random spills. In this study, we unraveled temporal exposure patterns in organic micropollutant mixtures from wastewater discharge and analyzed respective acute and sublethal risks for aquatic organisms. Samples were taken from two components of a separate sewer system i) a wastewater treatment plant (WWTP) and ii) a rain sewer of a medium size town as well as from the receiving river in different seasons. Rain sewer samples were separately collected for rain and dry - weather conditions. We analyzed 149 compounds by liquid chromatography-tandem mass spectrometry (LC-MS/MS). By considering the pollution dynamics in the point sources, we reduced the complexity of pollutant mixtures by k-means clustering to a few emission groups representing temporal and weather-related pollution patterns. From these groups, we derived biological quality element (BQE) - specific risk patterns. In most cases, one main risk driving emission group and a few individual risk driving compounds were identified for each BQE. While acute risk for fish was quite low, algae were exposed to seasonally emitted herbicides (terbuthylazine, spiroxamine) and crustaceans to randomly spilled insecticides (diazinon, dimethoate). Sublethal risks for all BQE were strongly influenced by constantly emitted pollutants, above all, pharmaceuticals. Variability of risks in the river was mainly driven by water discharge of the river rather than by season or peak events. Overall, the studied WWTP represented the major pollution source with a specific emission of agricultural compounds. However, the investigated rain sewer showed to be a constant pollution source due to illicit connections and was an important entry route for high loads of insecticides and biocides due to spills or incorrect disposal. By considering these pollution and risk dynamics, monitoring strategies may be optimized with a special focus on times of low flow conditions in the river, rain events and seasonally emitted risk drivers. Copyright © 2018 Elsevier Ltd. All rights reserved.

Design of a general-purpose European compound screening library for EU-OPENSCREEN.

PubMed

Horvath, Dragos; Lisurek, Michael; Rupp, Bernd; Kühne, Ronald; Specker, Edgar; von Kries, Jens; Rognan, Didier; Andersson, C David; Almqvist, Fredrik; Elofsson, Mikael; Enqvist, Per-Anders; Gustavsson, Anna-Lena; Remez, Nikita; Mestres, Jordi; Marcou, Gilles; Varnek, Alexander; Hibert, Marcel; Quintana, Jordi; Frank, Ronald

2014-10-01

This work describes a collaborative effort to define and apply a protocol for the rational selection of a general-purpose screening library, to be used by the screening platforms affiliated with the EU-OPENSCREEN initiative. It is designed as a standard source of compounds for primary screening against novel biological targets, at the request of research partners. Given the general nature of the potential applications of this compound collection, the focus of the selection strategy lies on ensuring chemical stability, absence of reactive compounds, screening-compliant physicochemical properties, loose compliance to drug-likeness criteria (as drug design is a major, but not exclusive application), and maximal diversity/coverage of chemical space, aimed at providing hits for a wide spectrum of drugable targets. Finally, practical availability/cost issues cannot be avoided. The main goal of this publication is to inform potential future users of this library about its conception, sources, and characteristics. The outline of the selection procedure, notably of the filtering rules designed by a large committee of European medicinal chemists and chemoinformaticians, may be of general methodological interest for the screening/medicinal chemistry community. The selection task of 200K molecules out of a pre-filtered set of 1.4M candidates was shared by five independent European research groups, each picking a subset of 40K compounds according to their own in-house methodology and expertise. An in-depth analysis of chemical space coverage of the library serves not only to characterize the collection, but also to compare the various chemoinformatics-driven selection procedures of maximal diversity sets. Compound selections contributed by various participating groups were mapped onto general-purpose self-organizing maps (SOMs) built on the basis of marketed drugs and bioactive reference molecules. In this way, the occupancy of chemical space by the EU-OPENSCREEN library could be directly compared with distributions of known bioactives of various classes. This mapping highlights the relevance of the selection and shows how the consensus reached by merging the five different 40K selections contributes to achieve this relevance. The approach also allows one to readily identify subsets of target- or target-class-oriented compounds from the EU-OPENSCREEN library to suit the needs of the diverse range of potential users. The final EU-OPENSCREEN library, assembled by merging five independent selections of 40K compounds from various expert groups, represents an excellent example of a Europe-wide collaborative effort toward the common objective of building best-in-class European open screening platforms. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Influence of auxochrome group in disperse dyes bearing azo groups as chromophore center in the biotransformation and molecular docking prediction by reductase enzyme: Implications and assessment for environmental toxicity of xenobiotics.

PubMed

Franco, Jefferson Honorio; da Silva, Bianca F; Dias, Elisangela Franciscon G; de Castro, Alexandre A; Ramalho, Teodorico C; Zanoni, Maria Valnice Boldrin

2018-05-21

Synthetic azo dyes have increasingly become a matter of great concern as a result of the genotoxic and mutagenic potential of the products derived from azo dye biotransformation. This work evaluates the manner in which reducing enzymes produced by Escherichia coli (E. coli) act on three disperse dyes bearing azo groups, namely Disperse Red 73 (DR 73), Disperse Red 78 (DR 78), and Disperse Red 167 (DR 167). UV-Vis spectrophotometry, high-performance liquid chromatography with diode array detector (HPLC-DAD), and liquid chromatography mass spectrometry (LC-MS/MS) were applied towards the identification of the main products. Seven days of incubation of the azo dyes with the tested enzymes yielded a completely bleached solution. 3-4-Aminophenyl-ethyl-amino-propanitrile was detected following the biotransformation of both DR 73 and DR 78. 4-Nitroaniline and 2-chloro-4-nitroaniline were detected upon the biotransformation of DR 73 and DR 78, respectively. The main products derived from the biotransformation of DR 167 were dimethyl 3,3'-3-acetamido-4-aminophenyl-azanedyl-dipropanoate and 2-chloro-4-nitroaniline. The results imply that DR 73 lost the CN - substituent during the biotransformation. Furthermore, theoretical calculations were also carried out aiming at evaluating the interaction and reactivity of these compounds with DNA. Taken together, the results indicate that DR 73, DR 78, and DR 167 pose health risks and serious threats to both human beings and the environment at large as their biotransformation produces harmful compounds such as amines, which have been widely condemned by the International Agency for Research on Cancer. Copyright © 2018. Published by Elsevier Inc.

The Transition Metal-Like Reactivity of Low Oxidation State s- and p-Block Compounds

DTIC Science & Technology

2017-10-20

equivalent (e.g. Scheme 5),16 and the most active group 14 metal hydrides used for the, sometimes reversible, hydrometallation of unactivated alkenes...not display a currently valid OMB control number. PLEASE DO NOT RETURN YOUR FORM TO THE ABOVE ORGANIZATION. 1.  REPORT DATE (DD-MM-YYYY)      20-10...Main Group Chemistry 16.  SECURITY CLASSIFICATION OF: 17.  LIMITATION OF       ABSTRACT SAR 18.  NUMBER        OF        PAGES               16  19a

Chemical composition and antibacterial activities of lupin seeds extracts.

PubMed

Lampart-Szczapa, Eleonora; Siger, Aleksander; Trojanowska, Krystyna; Nogala-Kalucka, Małgorzata; Malecka, Maria; Pacholek, Bogdan

2003-10-01

Determination of influence of lupin natural phenolic compounds on antibacterial properties of its seeds was carried out. Raw material were seeds of Lupinus albus, L. luteus, and L. angustifolius. The methods included the determination of the content of proteins, total phenolic compounds, free phenolic acids, and tannins as well as antibacterial properties with ethanol extracts. The content of total phenolic compounds was smaller in testas than in cotyledons and the highest levels are observed in bitter cultivars of Lupinus albus cv. Bac and L. angustifolius cv. Mirela. Lupin tannins mainly occurred in cotyledons of the white lupin, predominantly in the bitter cultivar Bac. Free phenolic acids were mainly found in testas. Only extracts from the testas displayed antibacterial properties, which excludes the possibility of alkaloid influence on the results. The results suggest that inhibition of test bacteria growth depended mainly upon the content of the total phenolic compounds.

Antioxidant synergistic effects of Osmanthus fragrans flowers with green tea and their major contributed antioxidant compounds.

PubMed

Mao, Shuqin; Wang, Kaidi; Lei, Yukun; Yao, Shuting; Lu, Baiyi; Huang, Weisu

2017-04-19

The antioxidant synergistic effects of Osmanthus fragrans flowers with green tea were evaluated, and their major antioxidant compounds contributed to the total amount of synergy were determined. The antioxidant compounds in O. fragrans flowers with green tea were identified by LC-MS and quantified by UPLC-PDA. The synergistic antioxidant interactions between O. fragrans flowers with green tea and their antioxidant compounds were tested using the Prieto's model after the simulated digestion. The main antioxidant compounds in O. fragrans flowers were acteoside and salideroside, whereas the main antioxidant compounds in green tea were caffeine, gallic acid, and L-epicatechin. The significant synergistic effect between O. fragrans flowers and green tea was observed and among nearly all of the combinations of their antioxidant compounds. Among the combinations, acteoside and gallic acid contributed most to the antioxidant synergy between O. fragrans flowers and green tea. However, the simulated digestion decreased this antioxidant synergy because it reduced the contents and the antioxidant capacities of their compounds, as well as the antioxidant synergy among the compounds.

Synthesis of magnolol and honokiol derivatives and their effect against hepatocarcinoma cells

PubMed Central

Carta, Paola; Fabbri, Davide; Dettori, Maria Antonietta; Cruciani, Sara; Serra, Pier Andrea

2018-01-01

The hepatocellular carcinoma is one of the most common malignant tumour with high level of mortality rate due to its rapid progression and high resistance to conventional chemotherapies. Thus, the search for novel therapeutic leads is of global interest. Herein, a small set of derivatives of magnolol 1 and honokiol 2, the main components of Magnolia grandiflora and Magnolia obovata, were evaluated in in vitro assay using tumoral hepatocytes. The pro-drug approach was applied as versatile strategy to the improve bioactivity of the compounds by careful transformation of the hydroxyl groups of magnolol 1 and honokiol 2 in suitable ester derivatives. Compounds 10 and 11 resulted to be more potent than the parental honokiol 2 at concentration down to 1 μM with complete viability of treated fibroblast cells up to concentrations of 80 μM. The combination of a butyrate ester and a bare phenol-OH group in the honokiol structure seemed to play a significant role in the antiproliferative activity identifying an interesting pharmacological clue against hepatocellular carcinoma. PMID:29415009

Decontamination of soils containing PAHs by electroremediation: a review.

PubMed

Pazos, M; Rosales, E; Alcántara, T; Gómez, J; Sanromán, M A

2010-05-15

During the last years, the anthropogenic sources have contributed to organic compound penetration into the environment. One large group of persistent and toxic contaminants is the hydrophobic organic contaminants. Among them, polycyclic aromatic hydrocarbons (PAHs) have been recognized as a representative group of these pollutants with low solubility. In this paper, it is showed the electroremediation of soil contaminated with PAHs as an alternative, to organic compound removal. This technique, mainly used for heavy metal extraction, applies the electric current to promote the movement of contaminants. Nowadays the application of this technique alone or combined with other techniques as for example Fenton or bioremediation is taking fine results to PAHs removal. Although the PAHs soil decontamination by means of the electric field is in an initial stage, many researchers have demonstrated the treatment effectiveness. This paper describes the foremost principles to carry out the electroremediation of soils contaminated with PAHs, just like the different alternatives to improve the electroremediation of PAHs and also the new methodologies of PAHs removal by using hybrid technologies. Copyright (c) 2009 Elsevier B.V. All rights reserved.

Development and validation of an LC-MS/MS method for the determination of biogenic amines in wines and beers.

PubMed

Nalazek-Rudnicka, Katarzyna; Wasik, Andrzej

2017-01-01

Biogenic amines are group of organic, basic, nitrogenous compounds that naturally occur in plant, microorganism, and animal organisms. Biogenic amines are mainly produced through decarboxylation of amino acids. They are formed during manufacturing of some kind of food and beverages such as cheese, wine, or beer. Histamine, cadaverine, agmatine, tyramine, putrescine, and β -phenylethylamine are the most common biogenic amines found in wines and beers. This group of compounds can be toxic at high concentrations; therefore, their control is very important. Analysis of biogenic amines in alcoholic drinks (beers and wines) was carried out by HPLC-MS/MS after their derivatization with p -toluenesulfonyl chloride (tosyl chloride). The developed method has been applied for analysis of seventeen biogenic amines in twenty-eight samples of lager beers and in twelve samples of different homemade wines (white grape, red grape, strawberry, chokeberry, black currant, plum, apple, raspberry, and quince). The developed method is sensitive and repeatable for majority of the analytes. It is versatile and can be used for the determination of biogenic amines in various alcoholic beverages.

Calcium phenylphosphonate as a host for 4-aminobenzoic acid-Synthesis, characterization, and cation adsorption from ethanol solution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lazarin, Angelica M., E-mail: amlazarin2@uem.br; Ganzerli, Thiago A.; Sernaglia, Rosana L.

2009-11-15

Crystalline lamellar calcium phenylphosphonate retained 4-aminobenzoic acid inside its cavity without leaching. The intense infrared bands in the 1160-695 cm{sup -1} interval confirmed the presence of the phosphonate groups attached to the inorganic layer, with sharp and intense peaks in X-ray diffraction patterns, which gave basal distances of 1532 and 1751 pm for the original and the intercalated compounds, respectively. The thermogravimetric curves of both layered compounds showed the release of water molecules and the organic moiety in distinct stages, to yield a final Ca(PO{sub 3}){sub 2} residue. Solid-state {sup 31}P nuclear magnetic resonance spectra presented only one peak formore » the phenylphosphonate groups attached to the main inorganic polymeric structure near 12.4 ppm. The adsorption isotherms from ethanol gave the maximum adsorption capacities of 1.68 and 0.50 mmol g{sup -1} for copper and cobalt, respectively, whose average stability constants followed Co > Cu; the number of ligands was determined as four for both cations.« less

Microbial ecology of anaerobic digesters: the key players of anaerobiosis.

PubMed

Ali Shah, Fayyaz; Mahmood, Qaisar; Maroof Shah, Mohammad; Pervez, Arshid; Ahmad Asad, Saeed

2014-01-01

Anaerobic digestion is the method of wastes treatment aimed at a reduction of their hazardous effects on the biosphere. The mutualistic behavior of various anaerobic microorganisms results in the decomposition of complex organic substances into simple, chemically stabilized compounds, mainly methane and CO2. The conversions of complex organic compounds to CH4 and CO2 are possible due to the cooperation of four different groups of microorganisms, that is, fermentative, syntrophic, acetogenic, and methanogenic bacteria. Microbes adopt various pathways to evade from the unfavorable conditions in the anaerobic digester like competition between sulfate reducing bacteria (SRB) and methane forming bacteria for the same substrate. Methanosarcina are able to use both acetoclastic and hydrogenotrophic pathways for methane production. This review highlights the cellulosic microorganisms, structure of cellulose, inoculum to substrate ratio, and source of inoculum and its effect on methanogenesis. The molecular techniques such as DGGE (denaturing gradient gel electrophoresis) utilized for dynamic changes in microbial communities and FISH (fluorescent in situ hybridization) that deal with taxonomy and interaction and distribution of tropic groups used are also discussed.

Microbial Ecology of Anaerobic Digesters: The Key Players of Anaerobiosis

PubMed Central

Ali Shah, Fayyaz; Mahmood, Qaisar; Maroof Shah, Mohammad; Pervez, Arshid; Ahmad Asad, Saeed

2014-01-01

Anaerobic digestion is the method of wastes treatment aimed at a reduction of their hazardous effects on the biosphere. The mutualistic behavior of various anaerobic microorganisms results in the decomposition of complex organic substances into simple, chemically stabilized compounds, mainly methane and CO2. The conversions of complex organic compounds to CH4 and CO2 are possible due to the cooperation of four different groups of microorganisms, that is, fermentative, syntrophic, acetogenic, and methanogenic bacteria. Microbes adopt various pathways to evade from the unfavorable conditions in the anaerobic digester like competition between sulfate reducing bacteria (SRB) and methane forming bacteria for the same substrate. Methanosarcina are able to use both acetoclastic and hydrogenotrophic pathways for methane production. This review highlights the cellulosic microorganisms, structure of cellulose, inoculum to substrate ratio, and source of inoculum and its effect on methanogenesis. The molecular techniques such as DGGE (denaturing gradient gel electrophoresis) utilized for dynamic changes in microbial communities and FISH (fluorescent in situ hybridization) that deal with taxonomy and interaction and distribution of tropic groups used are also discussed. PMID:24701142

Secondary organic aerosol formation and composition from the photo-oxidation of methyl chavicol (estragole)

NASA Astrophysics Data System (ADS)

Pereira, K. L.; Hamilton, J. F.; Rickard, A. R.; Bloss, W. J.; Alam, M. S.; Camredon, M.; Muñoz, A.; Vásquez, M.; Borrás, E.; Ródenas, M.

2013-12-01

The increasing demand for palm oil for uses in biofuel and food products is leading to rapid expansion of oil palm agriculture. Methyl chavicol (also known as estragole and 1-allyl-4-methoxybenzene) is an oxygenated biogenic volatile organic compound that was recently identified as the main floral emission from an oil palm plantation in Malaysian Borneo. The emissions of methyl chavicol observed may impact regional atmospheric chemistry, but little is known of its ability to form secondary organic aerosol (SOA). The photo-oxidation of methyl chavicol was investigated at the European Photoreactor chamber as a part of the atmospheric chemistry of methyl chavicol (ATMECH) project. Aerosol samples were collected using a particle into liquid sampler (PILS) and analysed offline using an extensive range of instruments including; high performance liquid chromatography mass spectrometry (HPLC-ITMS), high performance liquid chromatography quadrupole time-of-flight mass spectrometry (HPLC-QTOFMS) and Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The SOA yield was determined as 18-29% depending on initial precursor (VOC : NOx) mixing ratios. In total, 59 SOA compounds were observed and the structures of 10 compounds have been identified using high resolution tandem mass spectrometry. The addition of hydroxyl and/or nitro functional groups to the aromatic ring appears to be an important mechanistic pathway for aerosol formation. This results in the formation of compounds with both low volatility and high O : C ratios, where functionalisation rather than fragmentation is mainly observed as a~result of the stability of the ring. The SOA species observed can be characterized as semi-volatile to low volatile oxygenated organic aerosol (SVOOA and LVOOA) components and therefore may be important in aerosol formation and growth.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ijam, M.J.; Al-Qatami, S.Y.; Arif, S.F.

For several decades removal of aromatics from crude oil fractions has been practiced in oil refining to produce fuels and lubricants of lower aromatic content and hence of improved quality. These aromatics are suitable raw materials for the manufacture of aromatic solvents, aromatic process oils, high octane gasoline, and as basic materials for making detergents, perfumes and dyes. A study for the UV and IR spectra of the aromatic hydrocarbons showed them to consist mainly of bi-, tri-, tetra-, and penta-substituted benzene, bicyclic and tricyclic compounds. Detailed studies have been reported of molecular structure and substituent effects have been reportedmore » on the retention characteristics of aromatic hydrocarbons on alumina, silica and various chemically bonded silicas containing {minus}C{sub 18}, {minus}NH{sub 2}, {minus}R(NH){sub 2}, {minus}CN, RCN, and phenyl-mercuric acetate for compound class (ring-numbered) high performance liquid chromatography separation. With the aid of a Finnegan type 9612-4000 GC/MS apparatus, the mixture of neutral + basic aromatic hydrocarbons was qualitatively identified and revealed the presence of more than 112 peaks. The neutral + basic aromatic hydrocarbons consist mainly of: 3.68% monoaromatics (C{sub 3} - C{sub 6} alkyl benzenes), 52.81% bicycloaromatics (C{sub 0} - C{sub 4} alkylnaphthalenes), 6.20% tricycloaromatics (C{sub 0} - C{sub 4} alkyl phenanthrenes), and 37.32% nonhydrocarbons aromatic compounds. The components in major HPLC peaks corresponding to bicycloaromatics were further separated into small groups (3-4 components in each) by HPLC using an ODS-reverse phase-C{sub 18} column. To separate a single component from the mixture is a difficult problem. The individual compounds in the separated fractions were identified by GC/MS (Hewlett Packard 5993 system).« less

Boron-containing amino carboxylic acid compounds and uses thereof

DOEpatents

Kabalka, George W.; Srivastava, Rajiv R.

2000-03-14

Novel compounds which are useful for boron neutron capture therapy (BNCT) are disclosed. The compounds comprise a stable boron-containing group and an aminocycloalkane carboxylic acid group or a boronated acyclic hydrocarbon-linked amino carboxylic acid. Methods for synthesis of the compounds and for use of the compounds in BNCT are disclosed.

Chemical vapor deposition of group IIIB metals

DOEpatents

Erbil, A.

1989-11-21

Coatings of Group IIIB metals and compounds thereof are formed by chemical vapor deposition, in which a heat decomposable organometallic compound of the formula given in the patent where M is a Group IIIB metal, such as lanthanum or yttrium and R is a lower alkyl or alkenyl radical containing from 2 to about 6 carbon atoms, with a heated substrate which is above the decomposition temperature of the organometallic compound. The pure metal is obtained when the compound of the formula 1 is the sole heat decomposable compound present and deposition is carried out under nonoxidizing conditions. Intermetallic compounds such as lanthanum telluride can be deposited from a lanthanum compound of formula 1 and a heat decomposable tellurium compound under nonoxidizing conditions.

Chemical vapor deposition of group IIIB metals

DOEpatents

Erbil, Ahmet

1989-01-01

Coatings of Group IIIB metals and compounds thereof are formed by chemical vapor deposition, in which a heat decomposable organometallic compound of the formula (I) ##STR1## where M is a Group IIIB metal, such as lanthanum or yttrium and R is a lower alkyl or alkenyl radical containing from 2 to about 6 carbon atoms, with a heated substrate which is above the decomposition temperature of the organometallic compound. The pure metal is obtained when the compound of the formula I is the sole heat decomposable compound present and deposition is carried out under nonoxidizing conditions. Intermetallic compounds such as lanthanum telluride can be deposited from a lanthanum compound of formula I and a heat decomposable tellurium compound under nonoxidizing conditions.

Chemical Composition Variability of Essential Oils of Daucus gracilis Steinh. from Algeria.

PubMed

Benyelles, Batoul; Allali, Hocine; Dib, Mohamed El Amine; Djabou, Nassim; Paolini, Julien; Costa, Jean

2017-06-01

The chemical compositions of 20 Algerian Daucus gracilis essential oils were investigated using GC-FID, GC/MS, and NMR analyses. Altogether, 47 compounds were identified, accounting for 90 - 99% of the total oil compositions. The main components were linalool (18; 12.5 - 22.6%), 2-methylbutyl 2-methylbutyrate (20; 9.2 - 20.2%), 2-methylbutyl isobutyrate (10; 4.2 - 12.2%), ammimajane (47; 2.6 - 37.1%), (E)-β-ocimene (15; 0.2 - 12.8%) and 3-methylbutyl isovalerate (19; 3.3 - 9.6%). The chemical composition of the essential oils obtained from separate organs was also studied. GC and GC/MS analysis of D. gracilis leaves and flowers allowed identifying 47 compounds, amounting to 92.3% and 94.1% of total oil composition, respectively. GC and GC/MS analysis of D. gracilis leaf and flower oils allowed identifying linalool (22.7%), 2-methylbutyl 2-methylbutyrate (18.9%), 2-methylbutyl isovalerate (13.6%), ammimajane (10.4%), 3-methylbutyl isovalerate (10.3%), (E)-β-ocimene (8.4%) and isopentyl 2-methylbutyrate (8.1%) as main components. The chemical variability of the Algerian oil samples was studied using statistical analysis, which allowed the discrimination of three main Groups. A direct correlation between the altitudes, nature of soils and the chemical compositions of the D. gracilis essential oils was evidenced. © 2017 Wiley-VHCA AG, Zurich, Switzerland.

Benzomorphan skeleton, a versatile scaffold for different targets: A comprehensive review.

PubMed

Turnaturi, Rita; Montenegro, Lucia; Marrazzo, Agostino; Parenti, Rosalba; Pasquinucci, Lorella; Parenti, Carmela

2018-06-07

Despite the fact that the benzomorphan skeleton has mainly been employed in medicinal chemistry for the development of opioid analgesics, it is a versatile structure. Its stereochemistry, as well as opportune modifications at the phenolic hydroxyl group and at the basic nitrogen, play a pivotal role addressing the benzomorphan-based compounds to a specific target. In this review, we describe the structure activity-relationships (SARs) of benzomorphan-based compounds acting at sigma 1 receptor (σ1R), sigma 2 receptor (σ2R), voltage-dependent sodium channel, N-Methyl-d-Aspartate (NMDA) receptor-channel complex and other targets. Collectively, the SARs data have highlighted that the benzomorphan nucleus could be regarded as a useful template for the synthesis of drug candidates for different targets. Copyright © 2018 Elsevier Masson SAS. All rights reserved.

Pharmaceuticals and personal care products in untreated and treated sewage sludge: Occurrence and environmental risk in the case of application on soil - A critical review.

PubMed

Verlicchi, P; Zambello, E

2015-12-15

This review is based on 59 papers published between 2002 and 2015, referring to about 450 treatment trains providing data regarding sludge concentrations for 169 compounds, specifically 152 pharmaceuticals and 17 personal care products, grouped into 28 different classes. The rationale of the study is to provide data to evaluate the environmental risk posed by the spreading of treated sludge in agriculture. Following discussion of the legislative scenario governing the final disposal of treated sludge in European countries and the USA, the study provides a snapshot of the occurrence of selected compounds in primary, secondary, mixed, digested, conditioned, composted and dried sludge originating in municipal wastewater treatment plants fed mainly with urban wastewater as well as in sludge-amended soil. Not only are measured values reported, but also predicted concentrations based on Kd values are reported. It emerges that in secondary sludge, the highest concentrations were found for fragrances, antiseptics and antibiotics and an attenuation in their concentrations occurs during treatment, in particular anaerobic digestion and composting. An in-depth literature survey of the (measured and predicted) Kd values for the different compounds and treated sludge are reported and an analysis of the influence of pH, redox conditions, sludge type was carried out. The data regarding measured and predicted concentrations of selected compounds in sludge-amended soil is then analyzed. Finally an environmental risk assessment posed by their occurrence in soil in the case of land application of sludge is examined, and the results obtained by different authors are compared. The most critical compounds found in the sludge-amended soil are estradiol, ciprofloxacin, ofloxacin, tetracycline, caffeine, triclosan and triclocarban. The study concludes with a focus on the main issues that should be further investigated in order to refine the environmental risk assessment. Copyright © 2015 Elsevier B.V. All rights reserved.

78 FR 9823 - Air Quality: Revision to Definition of Volatile Organic Compounds-Exclusion of a Group of Four...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-12

... Air Quality: Revision to Definition of Volatile Organic Compounds--Exclusion of a Group of Four... amending its definition of VOC at 40 CFR 51.100(s) to exclude a group of four HFPE's identified as HCF 2... adds four chemical compounds to the list of compounds excluded from the definition of VOC on the basis...

Structure and absolute configuration of some 5-chloro-2-methoxy-N-phenylbenzamide derivatives

NASA Astrophysics Data System (ADS)

Galal, Alaaeldin M. F.; Shalaby, Elsayed M.; Abouelsayed, Ahmed; Ibrahim, Medhat A.; Al-Ashkar, Emad; Hanna, Atef G.

2018-01-01

The absolute configuration of 5-chloro-2-methoxy-N-phenylbenzamide single crystal [compound (1)] and the effect of introducing -[CH2]n-, n = 1,2 group adjacent to the amide group [compounds (2) and (3)], were studied. Furthermore, the replacement of the methoxy group with a hydroxy group [compound (4)] was defined. Proton and carbon-13 NMR spectrometer were used to record the structural information of the prepared compounds. X-ray single crystal diffractometer were used to elucidate the 3D structural configurations. Intensity data for the studied compounds were collected at room temperature. The X-ray data prove that compound (1) is almost planar, with maximum r.m.s. deviations of 0.210(3) Å corresponds to C13. This planarity starts to disturb by adding -[CH2]n-, n = 1,2 groups between the NH group and the phenyl ring in compounds (2) and (3), respectively. By replacing the OCH3 group by an OH group in compound (4), the plane of the chlorophenyl moiety is nearly perpendicular to that of the phenyl ring. Such new structural configurations were further illustrated by the infrared, and ultraviolet-visible spectroscopy measurements in the frequency range 400-4000 cm-1 and 190-1100 nm, respectively. Spectroscopic analyses were verified with the help of molecular modeling using density functional theory. The estimated total dipole moment for the prepared compounds reflects its ability to interact with its surrounding molecules. The higher dipole moment for a given structures is combined with the higher reactivity for potential use in medicinal applications.

Single step signal group-imidazole labeling of organic phosphate groups under aqueous conditions

DOEpatents

Giese, Roger W.; Wang, Poguang

1996-01-01

Compounds and methods for single step, covalent labeling of the phosphate group of an organic substance under aqueous conditions are described. The labeling compound includes any kind of detectable signal group covalently bound to an imidazole moiety, which can be imidazole or a substituted imidazole. A preferred labeling compound has the formula ##STR1##

Synthesis of Bisimidazole Derivatives for Selective Sensing of Fluoride Ion.

PubMed

Zhang, Liang; Liu, Fang

2017-09-11

Rapid and efficient analysis of fluoride ion is crucial to providing key information for fluoride ion hazard assessment and pollution management. In this study, we synthesized one symmetrical structure called 1,4-bis(4,5-diphenyl-1 H -imidazol-2-yl)benzene ( 1a ) and two asymmetrical structures, namely 2-(4-(4,5-diphenyl-1 H -imidazol-2-yl)phenyl)-1 H -phenanthro(9,10- d )imidazole ( 1b ) and 2-(4-(4,5-diphenyl-1 H -imidazol-2-yl)phenyl)-1 H -imidazo(4,5- f )(1,10)phenanthroline ( 1c ), which served as an efficient anion sensor for fluoride ion over a wide range of other anions (Cl - , Br - , I - , NO₃ - , ClO₄ - , HSO₄ - , BF₄ - , and PF₆ - ) owing to imidazole group in the main backbone. The absorption intensity of compound 1a at λ max 358 nm slightly decreased; however, a new band at λ max 414 nm appeared upon the addition of fluoride ion, while no evident change occurred upon the addition of eight other anions. The photoluminescence intensity of compound 1a at λ max 426 nm was nearly quenched and fluorescence emission spectra were broadened when fluoride ion was added into dimethyl sulfoxide (DMSO) solution of compound 1a . Compared with the optical behaviors of the DMSO solution of compound 1a in the presence of Bu₄N⁺F - , compounds 1b and 1c exhibited considerable sensitivity to fluoride ion due to the increase in coplanarity. Furthermore, compared with the fluorescence emission behaviors of the DMSO solutions of compounds 1a and 1b in the presence of Bu₄N⁺F - , compound 1c exhibited the most significant sensitivity to fluoride ion due to the charge transfer enhancement. Consequently, the detection limits of compounds 1a - 1 c increased from 5.47 × 10 -6 M to 4.21 × 10 -6 M to 9.12 × 10 -7 M. Furthermore, the largest red shift (75 nm) of the DMSO solution compound 1c in the presence of fluoride ion can be observed. Our results suggest that the increase in coplanarity and the introduction of electron-withdrawing groups to the imidazole backbone can improve the performance in detecting fluoride ion.

Synthesis and Antiplasmodial Activity of Novel Chloroquine Analogues with Bulky Basic Side Chains.

PubMed

Tasso, Bruno; Novelli, Federica; Tonelli, Michele; Barteselli, Anna; Basilico, Nicoletta; Parapini, Silvia; Taramelli, Donatella; Sparatore, Anna; Sparatore, Fabio

2015-09-01

Chloroquine is commonly used in the treatment and prevention of malaria, but Plasmodium falciparum, the main species responsible for malaria-related deaths, has developed resistance against this drug. Twenty-seven novel chloroquine (CQ) analogues characterized by a side chain terminated with a bulky basic head group, i.e., octahydro-2H-quinolizine and 1,2,3,4,5,6-hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, were synthesized and tested for activity against D-10 (CQ-susceptible) and W-2 (CQ-resistant) strains of P. falciparum. Most compounds were found to be active against both strains with nanomolar or sub-micromolar IC50 values. Eleven compounds were found to be 2.7- to 13.4-fold more potent than CQ against the W-2 strain; among them, four cytisine derivatives appear to be of particular interest, as they combine high potency with low cytotoxicity against two human cell lines (HMEC-1 and HepG2) along with easier synthetic accessibility. Replacement of the 4-NH group with a sulfur bridge maintained antiplasmodial activity at a lower level, but produced an improvement in the resistance factor. These compounds warrant further investigation as potential drugs for use in the fight against malaria. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Diversity, distribution and roles of osmoprotective compounds accumulated in halophytes under abiotic stress.

PubMed

Slama, Inès; Abdelly, Chedly; Bouchereau, Alain; Flowers, Tim; Savouré, Arnould

2015-02-01

Osmolytes are low-molecular-weight organic solutes, a broad group that encompasses a variety of compounds such as amino acids, tertiary sulphonium and quaternary ammonium compounds, sugars and polyhydric alcohols. Osmolytes are accumulated in the cytoplasm of halophytic species in order to balance the osmotic potential of the Na(+) and Cl(-) accumulated in the vacuole. The advantages of the accumulation of osmolytes are that they keep the main physiological functions of the cell active, the induction of their biosynthesis is controlled by environmental cues, and they can be synthesized at all developmental stages. In addition to their role in osmoregulation, osmolytes have crucial functions in protecting subcellular structures and in scavenging reactive oxygen species. This review discusses the diversity of osmolytes among halophytes and their distribution within taxonomic groups, the intrinsic and extrinsic factors that influence their accumulation, and their role in osmoregulation and osmoprotection. Increasing the osmolyte content in plants is an interesting strategy to improve the growth and yield of crops upon exposure to salinity. Examples of transgenic plants as well as exogenous applications of some osmolytes are also discussed. Finally, the potential use of osmolytes in protein stabilization and solvation in biotechnology, including the pharmaceutical industry and medicine, are considered. © The Author 2015. Published by Oxford University Press on behalf of the Annals of Botany Company. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Reaction kinetics and transformation of carbadox and structurally related compounds with aqueous chlorine.

PubMed

Shah, Amisha D; Kim, Jae-Hong; Huang, Ching-Hua

2006-12-01

The potential release of carbadox (CDX), a commonly used antibacterial agent in swine husbandry, into water systems is of a concern due to its carcinogenic and genotoxic effects. Until this study, the reactivity of carbadox (possessing quinoxaline N,N'-dioxide and hydrazone moieties) toward aqueous chlorine has yetto be investigated in depth. Chemical reactivity, reaction kinetics, and transformation pathways of carbadox and structurally related compounds with free chlorine under typical water treatment conditions were determined. This study found that only CDX and desoxycarbadox (DCDX), a main metabolite of CDX with no ring N-oxide groups, react rapidly with free chlorine while other structurally related compounds including olaquindox, quindoxin, quinoxaline N-oxide, quinoxaline, and quinoline N-oxide do not. The reaction kinetics of CDX and DCDX with chlorine are highly pH dependent (e.g., the apparent second-order rate constant, kapp, for CDX ranges from 51.8 to 3.15 x 10(4) M(-1)s(-1) at pH 4-11). The high reactivity of CDX and DCDX to chlorine involves deprotonation of their hydrazone N-H moieties where initial chlorine attack results in a reactive intermediate that is further attacked by nucleophiles in the matrix to yield non-chlorinated, hydroxylated, and larger molecular weight byproducts. All of the CDX's byproducts retain their biologically active N-oxide groups, suggesting that they may remain as active antibacterial agents.

Phylogenetic Framework and Molecular Signatures for the Main Clades of the Phylum Actinobacteria

PubMed Central

Gao, Beile

2012-01-01

Summary: The phylum Actinobacteria harbors many important human pathogens and also provides one of the richest sources of natural products, including numerous antibiotics and other compounds of biotechnological interest. Thus, a reliable phylogeny of this large phylum and the means to accurately identify its different constituent groups are of much interest. Detailed phylogenetic and comparative analyses of >150 actinobacterial genomes reported here form the basis for achieving these objectives. In phylogenetic trees based upon 35 conserved proteins, most of the main groups of Actinobacteria as well as a number of their superageneric clades are resolved. We also describe large numbers of molecular markers consisting of conserved signature indels in protein sequences and whole proteins that are specific for either all Actinobacteria or their different clades (viz., orders, families, genera, and subgenera) at various taxonomic levels. These signatures independently support the existence of different phylogenetic clades, and based upon them, it is now possible to delimit the phylum Actinobacteria (excluding Coriobacteriia) and most of its major groups in clear molecular terms. The species distribution patterns of these markers also provide important information regarding the interrelationships among different main orders of Actinobacteria. The identified molecular markers, in addition to enabling the development of a stable and reliable phylogenetic framework for this phylum, also provide novel and powerful means for the identification of different groups of Actinobacteria in diverse environments. Genetic and biochemical studies on these Actinobacteria-specific markers should lead to the discovery of novel biochemical and/or other properties that are unique to different groups of Actinobacteria. PMID:22390973

Lipophilic extracts of Cynara cardunculus L. var. altilis (DC): a source of valuable bioactive terpenic compounds.

PubMed

Ramos, Patrícia A B; Guerra, Ângela R; Guerreiro, Olinda; Freire, Carmen S R; Silva, Artur M S; Duarte, Maria F; Silvestre, Armando J D

2013-09-04

Lipophilic extracts of Cynara cardunculus L. var. altilis (DC) from the south of Portugal (Baixo Alentejo) were studied by gas chromatography-mass spectrometry. One sesquiterpene lactone, four pentacyclic triterpenes, and four sterols were reported for the first time as cultivated cardoon components, namely, deacylcynaropicrin, β- and α-amyrin, lupenyl and ψ-taraxasteryl acetates, stigmasterol, 24-methylenecholesterol, campesterol, and Δ(5)-avenasterol. In addition, other new compounds were identified: ten fatty acids, eight long-chain aliphatic alcohols, and six aromatic compounds. Four triterpenyl fatty acid esters were also detected. Sesquiterpene lactones and pentacyclic triterpenes were the major lipophilic families, representing respectively 2-46% and 10-89% of the detected compounds. Cynaropicrin was the most abundant sesquiterpene lactone, while taraxasteryl acetate was the main pentacyclic triterpene. Fatty acids and sterols, mainly hexadecanoic acid and β-sitosterol, were present at lower amounts (1-20% and 1-11% of the detected compounds). Long-chain aliphatic alcohols and aromatic compounds were detected at reduced abundances (1-6% of the detected compounds).

Possible role of plant volatiles in tolerance against huanglongbing in citrus

PubMed Central

Hijaz, Faraj; Nehela, Yasser; Killiny, Nabil

2016-01-01

abstract Volatile organic compounds (VOC) play an important role in protecting plants from insect and pathogen attack. In this study, we investigated the leaf volatile profiles of 14 citrus varieties. The VOC in citrus leaves were extracted with n-hexane and analyzed using gas chromatography-mass spectrometry (GC-MS). Overall, 4six volatile compounds were identified in the n-hexane extract from citrus leaves. Most of the detected compounds belonged to 3 main groups (monoterpenes, sesquiterpenes, and aliphatic aldehydes). Principle component analysis was used to examine the relative distribution of the studied varieties to each other. Interestingly, volatile profiles of varieties that are tolerant to Candidatus Liberibacter asiaticus (CLas) were different from those of the susceptible ones. Tolerant and moderately-tolerant cultivars contained relatively higher amounts of volatiles than susceptible varieties. In addition, tolerant varieties were also higher in specific compounds which are known for their antimicrobial activities. These compounds include Aldehydes (undecanal, neral, geranial, and citronellal) and some monoterpenes such as linalool, d-limonene, myrcene, α- and β- phellandrene. In addition, some sesquiterpene compounds including t-caryophellene, γ-elemene, β-elemene, germacrene D, and geranyl acetate were higher in tolerant and moderately tolerant cultivars. Severinia buxifolia which is known for its tolerance to CLas and many other pathogens contained higher levels of santalenes and coumarins. Our results indicated that citrus leaf volatiles might play a role in citrus tolerance to CLas. The results of this study may help in understanding of the mechanism of citrus tolerance against CLas. PMID:26829496

Possible role of plant volatiles in tolerance against huanglongbing in citrus.

PubMed

Hijaz, Faraj; Nehela, Yasser; Killiny, Nabil

2016-01-01

Volatile organic compounds (VOC) play an important role in protecting plants from insect and pathogen attack. In this study, we investigated the leaf volatile profiles of 14 citrus varieties. The VOC in citrus leaves were extracted with n-hexane and analyzed using gas chromatography-mass spectrometry (GC-MS). Overall, 4six volatile compounds were identified in the n-hexane extract from citrus leaves. Most of the detected compounds belonged to 3 main groups (monoterpenes, sesquiterpenes, and aliphatic aldehydes). Principle component analysis was used to examine the relative distribution of the studied varieties to each other. Interestingly, volatile profiles of varieties that are tolerant to Candidatus Liberibacter asiaticus (CLas) were different from those of the susceptible ones. Tolerant and moderately-tolerant cultivars contained relatively higher amounts of volatiles than susceptible varieties. In addition, tolerant varieties were also higher in specific compounds which are known for their antimicrobial activities. These compounds include Aldehydes (undecanal, neral, geranial, and citronellal) and some monoterpenes such as linalool, d-limonene, myrcene, α- and β- phellandrene. In addition, some sesquiterpene compounds including t-caryophellene, γ-elemene, β-elemene, germacrene D, and geranyl acetate were higher in tolerant and moderately tolerant cultivars. Severinia buxifolia which is known for its tolerance to CLas and many other pathogens contained higher levels of santalenes and coumarins. Our results indicated that citrus leaf volatiles might play a role in citrus tolerance to CLas. The results of this study may help in understanding of the mechanism of citrus tolerance against CLas.

Fluoxetine and Norfluoxetine Revisited: New Insights into the Electrochemical and Spectroscopic Properties

NASA Astrophysics Data System (ADS)

Garrido, E. Manuela; Garrido, Jorge; Calheiros, Rita; Marques, M. Paula M.; Borges, Fernanda

2009-08-01

The extent to which humans and wildlife are exposed to the vast array of anthropogenic chemicals and their degradation products, along with related naturally occurring compounds, is nowadays an important issue. The study of the physical-chemical properties of the compounds and/or degradation products is an important subject because some of them are intrinsically related to its resistance to degradation and/or bioaccumulation. Accordingly, the study of the electrochemical behavior of the selective serotonin reuptake inhibitor fluoxetine and its main metabolite norfluoxetine was investigated. The identification of the oxidation processes was done via two fluoxetine analogues, 1-(benzyloxy)-4-(trifluoromethyl)benzene and N-methyl-3-phenylpropan-1-amine hydrochloride. The oxidative processes occurring in fluoxetine are pH-dependent and were ascribed to the chemical moieties present in the molecule: the secondary amine group and the substituted aromatic nucleus. To perform an unequivocal ascription, the structural preferences of the drug and metabolite were also determined, by Raman spectroscopy coupled to quantum mechanical calculations (at the DFT level). The analytical data obtained in this work will allow the development of a rapid and unequivocal spectroscopic procedure suitable for fluoxetine identification, as well as to distinguish between the drug and its main metabolite.

Relation between gastric histology and gastric juice pH and nitrite and N-nitroso compound concentrations in the stomach after surgery for duodenal ulcer.

PubMed Central

Watt, P C; Sloan, J M; Donaldson, J; Campbell, G; Kennedy, T L

1984-01-01

Formation of N-nitroso compounds in gastric juice has been implicated in the pathogenesis of cancer in the stomach after operation. Gastric juice was aspirated from 85 subjects: 23 were controls, 51 had previously undergone vagotomy and gastrojejunostomy, and 11 had previously undergone vagotomy and pyloroplasty. The gastric juice samples were analysed for pH, nitrite, and total N-nitroso compounds. A significant correlation was found between pH and nitrite concentration (p less than 0.01). No significant correlation was found between pH and total N-nitroso compound concentration or between nitrite and N-nitroso compound concentration. The vagotomy and gastrojejunostomy patients had higher pH values and higher concentrations of nitrites and N-nitroso compounds than controls (p = 0.01 in all cases). The 51 vagotomy and gastrojejunostomy patients also underwent endoscopy and biopsy. They were divided into three groups: group 1 (21 patients) had no intestinal metaplasia and no more than mild dysplasia; group 2 (20 patients) had intestinal metaplasia; and group 3 (10 patients) had moderate or severe dysplasia. Groups 2 and 3 both had higher pH values and higher nitrite concentrations than group 1 (p = 0.01 in all cases). There was no significant difference, however, between either group 2 or 3 and group 1 for total N-nitroso compound concentration. Since there was no simple linear relation between pH and N-nitroso compound concentration, it was concluded that formation of N-nitroso compounds at high pH was unlikely to be involved in the pathogenesis of gastric cancer in the hypochlorhydric stomach after operation. The relation between nitrite and histological abnormality was not associated with a similar relation between N-nitroso compounds and histological abnormality. It therefore appears that there is no simple relation between N-nitroso compounds and the pathogenesis of premalignant gastric mucosal changes. PMID:6725597

Radionuclide-binding compound, a radionuclide delivery system, a method of making a radium complexing compound, a method of extracting a radionuclide, and a method of delivering a radionuclide

DOEpatents

Fisher, Darrell R.; Wai, Chien M.; Chen, Xiaoyuan

2000-01-01

The invention pertains to compounds which specifically bind radionuclides, and to methods of making radionuclide complexing compounds. In one aspect, the invention includes a radionuclide delivery system comprising: a) a calix[n]arene-crown-[m]-ether compound, wherein n is an integer greater than 3, and wherein m is an integer greater than 3, the calix[n]arene-crown-[m]-ether compound comprising at least two ionizable groups; and b) an antibody attached to the calix[n]arene-crown-[m]-ether compound. In another aspect, the invention includes a method of making a radium complexing compound, comprising: a) providing a calix[n]arene compound, wherein n is an integer greater than 3, the calix[n]arene compound comprising n phenolic hydroxyl groups; b) providing a crown ether precursor, the crown ether precursor comprising a pair of tosylated ends; c) reacting the pair of tosylated ends with a pair of the phenolic hydroxyl groups to convert said pair of phenolic hydroxyl groups to ether linkages, the ether linkages connecting the crown ether precursor to the calix[n]arene to form a calix[n]arene-crown-[m]-ether compound, wherein m is an integer greater than 3; d) converting remaining phenolic hydroxyl groups to esters; e) converting the esters to acids, the acids being proximate a crown-[m]-ether portion of the calix[n]arene-crown-[m]-ether compound; and f) providing a Ra.sup.2+ ion within the crown-[m]-ether portion of the calix[n]arene-crown-[m]-ether compound.

Photochemical processes on Titan: Irradiation of mixtures of gases that simulate Titan's atmosphere

NASA Astrophysics Data System (ADS)

Tran, Buu N.; Joseph, Jeffrey C.; Force, Michael; Briggs, Robert G.; Vuitton, Veronique; Ferris, James P.

2005-09-01

Photochemical reaction pathways in Titan's atmosphere were investigated by irradiation of the individual components and the mixture containing nitrogen, methane, hydrogen, acetylene, ethylene, and cyanoacetylene. The quantum yields for the loss of the reactants and the formation of products were determined. Photolysis of ethylene yields mainly saturated compounds (ethane, propane, and butane) while photolysis of acetylene yields the same saturated compounds as well as ethylene and diacetylene. Irradiation of cyanoacetylene yields mainly hydrogen cyanide and small amounts of acetonitrile. When an amount of methane corresponding to its mixing ratio on Titan was added to these mixtures the quantum yields for the loss of reactants decreased and the quantum yields for hydrocarbon formation increased indicative of a hydrogen atom abstraction from methane by the photochemically generated radicals. GC/MS analysis of the products formed by irradiation of mixtures of all these gases generated over 120 compounds which were mainly aliphatic hydrocarbons containing double and triple bonds along with much smaller amounts of aromatic compounds like benzene, toluene and phenylacetylene. The reaction pathways were investigated by the use of 13C acetylene in these gas mixtures. No polycyclic aromatic compounds were detected. Vapor pressures of these compounds under conditions present in Titan's atmosphere were calculated. The low molecular weight compounds likely to be present in the atmosphere and aerosols of Titan as a result of photochemical processes are proposed.

Haze in Apple-Based Beverages: Detailed Polyphenol, Polysaccharide, Protein, and Mineral Compositions.

PubMed

Millet, Melanie; Poupard, Pascal; Le Quéré, Jean-Michel; Bauduin, Remi; Guyot, Sylvain

2017-08-09

Producers of apple-based beverages are confronted with colloidal instability. Haze is caused by interactions between molecules that lead to the formation of aggregates. Haze composition in three apple-based beverages, namely, French sparkling cider, apple juice, and pommeau, was studied. Phenolic compounds, proteins, polysaccharides, and minerals were analyzed using global and detailed analytical methods. The results explained <75% (w/w) of haze dry mass. Polyphenols, represented mainly by procyanidins, were the main compounds identified and accounted for 10-31% of haze. However, oxidized phenolic compounds were probably underestimated and may represent a high proportion of haze. Proteins were present in all of the samples in proportions of <6% of haze except in two apple juice hazes, where they were the main constituents (18 and 24%). Polysaccharides accounted for 0-30% of haze. Potassium and calcium were the main minerals.

Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.

PubMed

Viira, Birgit; Selyutina, Anastasia; García-Sosa, Alfonso T; Karonen, Maarit; Sinkkonen, Jari; Merits, Andres; Maran, Uko

2016-06-01

A set of top-ranked compounds from a multi-objective in silico screen was experimentally tested for toxicity and the ability to inhibit the activity of HIV-1 reverse transcriptase (RT) in cell-free assay and in cell-based assay using HIV-1 based virus-like particles. Detailed analysis of a commercial sample that indicated specific inhibition of HIV-1 reverse transcription revealed that a minor component that was structurally similar to that of the main compound was responsible for the strongest inhibition. As a result, novel s-triazine derivatives were proposed, modelled, discovered, and synthesised, and their antiviral activity and cellular toxicity were tested. Compounds 18a and 18b were found to be efficient HIV-1 RT inhibitors, with an IC50 of 5.6±1.1μM and 0.16±0.05μM in a cell-based assay using infectious HIV-1, respectively. Compound 18b also had no detectable toxicity for different human cell lines. Their binding mode and interactions with the RT suggest that there was strong and adaptable binding in a tight (NNRTI) hydrophobic pocket. In summary, this iterative study produced structural clues and led to a group of non-toxic, novel compounds to inhibit HIV-RT with up to nanomolar potency. Copyright © 2016 Elsevier Ltd. All rights reserved.

Bacterial succession and the dynamics of volatile compounds during the fermentation of Chinese rice wine from Shaoxing region.

PubMed

Liu, Shuang Ping; Mao, Jian; Liu, Yun Ya; Meng, Xiang Yong; Ji, Zhong Wei; Zhou, Zhi Lei; Ai-lati, Aisikaer

2015-12-01

Shaoxing rice wine is one of the most typical representatives of Chinese rice wine. It is brewed under non-sterile condition with various microorganism growing at the same time and forms a special flavor. The aims of this study was to monitor the bacterial succession by MiSeq pyrosequencing and the volatile compound dynamics by HS-SPME/GC–MS during brewing process. Moreover, the volatile compounds and bacterial community were analyzed by partial least squares regression to evaluate the effect of bacteria on volatile compounds formation. The results showed that there were ten dominating genera during Shaoxing rice wine fermentation process. Ten genera, Bacillus, Leuconostoc, Lactococcus, Weissella, Thermoactinomyces, Pseudomonas, Saccharopolyspora, Staphylococcus, Enterobacter and Lactobacillus, were identified as the main bacteria. The Bacillus and Lactobacillus dominated the Chinese rice wine ecosystems. In addition, a total of 64 volatile compounds were identified, mainly esters, alcohols, carbonyl compound and phenols. Pseudomonas were involved in synthesis of a wide variety of volatile compounds. Thermoactinomyces, Bacillus and Lactococcus also played critical roles in the formation of volatile compounds.

Polymers incorporating covalently attached organoimido polyoxometalates

DOEpatents

Maatta, Eric A.; Moore, Aaron R.

2004-03-16

New polyoxometalate compounds and polymers comprising recurring monomers of those compounds are provided. The compounds are formed by replacing at least one oxide of the starting polyoxometalate with an organoimido (NR) group bonded to the polyoxometalate via a triple bond to the nitrogen atom. The R of the (NR) group comprises a reactive functional group which renders the compound readily polymerizable, alone or with other monomers (e.g., divinylbenzene), to form the inventive polymers. Additionally, a countercation (e.g., bis(tetra-n-butylammonium)) can be mixed with the polyoxometalate compounds in order to neutralize the negative charge thereof as well as to make those compounds more soluble in organic solvents.

Influence of compound danshen tablet on the pharmacokinetics of losartan and its metabolite EXP3174 by liquid chromatography coupled with mass spectrometry.

PubMed

Yuan, Yongfang; Zhang, Hai; Ma, Weina; Sun, Sen; Wang, Benwei; Zhao, Liang; Zhang, Guoqing; Chai, Yifeng

2013-09-01

Losartan is an effective anti-hypotension drug frequently used in clinic. Compound danshen tablet (CDST) is an important traditional Chinese multiherbal formula composed of Danshen, Sanqi and Bingpian, which is widely used for the treatment of cardiovascular and cerebrovascular diseases in China. More often, losartan and CDST are simultaneously used for the treatment of anti-hypertension in the clinic. The aim of this study was to compare the pharmacokinetics of losartan and EXP3174 after oral administration of single losartan and both losartan and CDST, and to investigate the influence of CDST on the pharmacokinetics of losartan and its metabolite EXP3174. Male Sprague-Dawley rats were randomly assigned to two groups: a losartan-only group and a losartan and CDST group. Plasma concentrations of losartan and EXP3174 were determined by LC-MS at designated points after drug administration, and the main pharmacokinetic parameters were estimated. It was found that there were significant differences (p < 0.05) between the pharmacokinetic parameters of losartan and EXP3174, which showed that CDST influenced the metabolism and excretion of losartan in vivo. The result could be used for clinical medication guidance of losartan and CDST to avoid the occurrence of adverse reactions. Copyright © 2013 John Wiley & Sons, Ltd.

Fatty acid profiles and antioxidants of organic and conventional milk from low- and high-input systems during outdoor period.

PubMed

Kusche, Daniel; Kuhnt, Katrin; Ruebesam, Karin; Rohrer, Carsten; Nierop, Andreas F M; Jahreis, Gerhard; Baars, Ton

2015-02-01

Intensification of organic dairy production leads to the question of whether the implementation of intensive feeding incorporating maize silage and concentrates is altering milk quality. Therefore the fatty acid (FA) and antioxidant (AO) profiles of milk on 24 farms divided into four system groups in three replications (n = 71) during the outdoor period were analyzed. In this system comparison, a differentiation of the system groups and the effects of the main system factors 'intensification level' (high-input versus low-input) and 'origin' (organic versus conventional) were evaluated in a multivariate statistical approach. Consistent differentiation of milk from the system groups due to feeding-related impacts was possible in general and on the basis of 15 markers. The prediction of the main system factors was based on four or five markers. The prediction of 'intensification level' was based mainly on CLA c9,t11 and C18:1 t11, whereas that of 'origin' was based on n-3 PUFA. It was possible to demonstrate consistent differences in the FA and AO profiles of organic and standard conventional milk samples. Highest concentrations of nutritionally beneficial compounds were found in the low-input organic system. Adapted grass-based feeding strategies including pasture offer the potential to produce a distinguishable organic milk product quality. © 2014 Society of Chemical Industry.

Metabolic profile and biological activities of Lavandula pedunculata subsp. lusitanica (Chaytor) Franco: studies on the essential oil and polar extracts.

PubMed

Costa, Patrícia; Gonçalves, Sandra; Valentão, Patrícia; Andrade, Paula B; Almeida, Carlos; Nogueira, José M F; Romano, Anabela

2013-12-01

We investigated the metabolic profile and biological activities of the essential oil and polar extracts of Lavandula pedunculata subsp. lusitanica (Chaytor) Franco collected in south Portugal. Gas chromatography-mass spectrometry (GC-MS) analysis revealed that oxygen-containing monoterpenes was the principal group of compounds identified in the essential oil. Camphor (40.6%) and fenchone (38.0%) were found as the major constituents. High-performance liquid chromatography with diode array detection (HPLC-DAD) analysis allowed the identification of hydroxycinnamic acids (3-O-caffeoylquinic, 4-O-caffeoylquinic, 5-O-caffeoylquinic and rosmarinic acids) and flavones (luteolin and apigenin) in the polar extracts, with rosmarinic acid being the main compound in most of them. The bioactive compounds from L. pedunculata polar extracts were the most efficient free-radical scavengers, Fe(2+) chelators and inhibitors of malondialdehyde production, while the essential oil was the most active against acetylcholinesterase. Our results reveal that the subspecies of L. pedunculata studied is a potential source of active metabolites with a positive effect on human health. Copyright © 2013 Elsevier Ltd. All rights reserved.

Methyl-cyclopentadienyl Ruthenium Compounds with 2,2'-Bipyridine Derivatives Display Strong Anticancer Activity and Multidrug Resistance Potential.

PubMed

Côrte-Real, Leonor; Teixeira, Ricardo G; Gírio, Patrícia; Comsa, Elisabeta; Moreno, Alexis; Nasr, Rachad; Baubichon-Cortay, Hélène; Avecilla, Fernando; Marques, Fernanda; Robalo, M Paula; Mendes, Paulo; Ramalho, João P Prates; Garcia, M Helena; Falson, Pierre; Valente, Andreia

2018-04-16

New ruthenium methyl-cyclopentadienyl compounds bearing bipyridine derivatives with the general formula [Ru(η 5 -MeCp)(PPh 3 )(4,4'-R-2,2'-bpy)] + (Ru1, R = H; Ru2, R = CH 3 ; and Ru3, R = CH 2 OH) have been synthesized and characterized by spectroscopic and analytical techniques. Ru1 crystallized in the monoclinic P2 1 / c, Ru2 in the triclinic P1̅, and Ru3 in the monoclinic P2 1 / n space group. In all molecular structures, the ruthenium center adopts a "piano stool" distribution. Density functional theory calculations were performed for all complexes, and the results support spectroscopic data. Ru1 and Ru3 were poor substrates of the main multidrug resistance human pumps, ABCB1, ABCG2, ABCC1, and ABCC2, while Ru2 displayed inhibitory properties of ABCC1 and ABCC2 pumps. Importantly, all compounds displayed a very high cytotoxic profile for ovarian cancer cells (sensitive and resistant) that was much more pronounced than that observed with cisplatin, making them very promising anticancer agents.

Lattice thermal expansion for normal tetrahedral compound semiconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Omar, M.S.

2007-02-15

The cubic root of the deviation of the lattice thermal expansion from that of the expected value of diamond for group IV semiconductors, binary compounds of III-V and II-VI, as well as several ternary compounds from groups I-III-VI{sub 2}, II-IV-V{sub 2} and I-IV{sub 2}V{sub 3} semiconductors versus their bonding length are given straight lines. Their slopes were found to be 0.0256, 0.0210, 0.0170, 0.0259, 0.0196, and 0.02840 for the groups above, respectively. Depending on the valence electrons of the elements forming these groups, a formula was found to correlate all the values of the slopes mentioned above to that ofmore » group IV. This new formula which depends on the melting point and the bonding length as well as the number of valence electrons for the elements forming the compounds, will gives best calculated values for lattice thermal expansion for all compounds forming the groups mentioned above. An empirical relation is also found between the mean ionicity of the compounds forming the groups and their slopes mentioned above and that gave the mean ionicity for the compound CuGe{sub 2}P{sub 3} in the range of 0.442.« less

Ferroelectric fluoride compositions and methods of making and using same

DOEpatents

Halasyamani, P Shiv; Chang, Hong-Young

2015-04-07

A method for synthesis of a ferroelectric material characterized by the general formula A.sub.xB.sub.yF.sub.z where A is an alkaline earth metal, B is transition metal or a main group metal, x and y each range from about 1 to about 5, and z ranges from about 1 to about 20 comprising contacting an alkaline earth metal fluoride, a difluorometal compound and a fluoroorganic acid in a medium to form a reaction mixture; and subjecting the reaction mixture to conditions suitable for hydrothermal crystal growth.

2,6-Bis[1-(2-isopropyl­phenyl­imino)­ethyl]­pyridine

PubMed Central

Agrifoglio, Giuseppe; Reyes, Julian; Atencio, Reinaldo; Briceño, Alexander

2008-01-01

The title compound, C27H31N3, has E substitution at each imine double bond where the two N atoms adopt a trans–trans relationship. The benzene rings are twisted out of the mean plane of the pyridine ring; the mean planes of the aromatic groups are rotated by 63.0 (1) and 72.58 (8)°. The crystal structure is sustained mainly by C—H⋯π and hydro­phobic methyl–methyl inter­actions. PMID:21200845

Effect of characteristics of compounds on maintenance of an amorphous state in solid dispersion with crospovidone.

PubMed

Shibata, Yusuke; Fujii, Makiko; Kokudai, Makiko; Noda, Shinobu; Okada, Hideko; Kondoh, Masuo; Watanabe, Yoshiteru

2007-06-01

Solid dispersion (SD) of indomethacin with crospovidone (CrosPVP) shows useful characteristics for preparation of dosage forms. This study aimed to determine the types of drugs that could adopt a stable amorphous form in SD. Twenty compounds with various melting points (70-218 degrees C), molecular weights (135-504) and functional groups (amide, amino, carbonyl, hydroxyl, ketone etc.) were prepared in SD with CrosPVP. The CrosPVP SDs were prepared using a mechanical mixing and heating method. Melting point and molecular weight were found to have no influence on the ability of a compound to maintain an amorphous state in SD. All compounds containing hydrogen-bond-donor functional groups existed in an amorphous state in SD for at least 6 months. Infrared spectra suggested an interaction between the functional groups of these compounds and amide carbonyl group of CrosPVP. Compounds without hydrogen-bond-donor groups could not maintain an amorphous state and underwent recrystallization within 1 month. It was suggested that the presence of a hydrogen-bond-donor functional group in a compound is an important factor affecting the stable formation of SD with CrosPVP, which contains a hydrogen-bond acceptor.

Design of co-crystals/salts of some Nitrogenous bases and some derivatives of thiophene carboxylic acids through a combination of hydrogen and halogen bonds.

PubMed

Jennifer, Samson Jegan; Muthiah, Packianathan Thomas

2014-01-01

The utility of N-heterocyclic bases to obtain molecular complexes with carboxylic acids is well studied. Depending on the solid state interaction between the N-heterocyclic base and a carboxylic acid a variety of neutral or ionic synthons are observed. Meanwhile, pyridines and pyrimidines have been frequently chosen in the area of crystal engineering for their multipurpose functionality. HT (hetero trimers) and LHT (linear heterotetramers) are the well known synthons that are formed in the presence of pyrimidines and carboxylic acids. Fourteen crystals involving various substituted thiophene carboxylic acid derivatives and nitrogenous bases were prepared and characterized by using single crystal X-ray diffraction. The 14 crystals can further be divided into two groups [1a-7a], [8b-14b] based on the nature of the nitrogenous base. Carboxylic acid to pyridine proton transfer has occurred in 3 compounds of each group. In addition to the commonly occurring hydrogen bond based pyridine/carboxylic acid and pyrimidine/carboxylic acid synthons which is the reason for assembly of primary motifs, various other interactions like Cl…Cl, Cl…O, C-H…Cl, C-H…S add additional support in organizing these supermolecules into extended architectures. It is also interesting to note that in all the compounds π-π stacking occurs between the pyrimidine-pyrimidine or pyridine-pyridine or acid-acid moieties rather than acid-pyrimidine/pyridine. In all the compounds (1a-14b) either neutral O-H…Npyridyl/pyrimidine or charge-assisted Npyridinium-H…Ocarboxylate hydrogen bonds are present. The HT (hetero trimers) and LHT (linear heterotetramers) are dominant in the crystal structures of the adducts containing N-heterocyclic bases with two proton acceptors (1a-7a). Similar type supramolecular ladders are observed in 5TPC44BIPY (8b), TPC44BIPY (9b), TPC44TMBP (11b). Among the seven compounds [8b-14b] the extended ligands are linear in all except for the TMBP (10b, 11b, 12b). The structure of each compound depends on the dihedral angle between the carboxyl group and the nitrogenous base. All these compounds indicate three main synthons that regularly occur, namely linear heterodimer (HD), heterotrimer (HT) and heterotetramer (LHT).

Comparing short-term complex and compound training programs on vertical jump height and power output.

PubMed

Mihalik, Jason P; Libby, Jeremiah J; Battaglini, Claudio L; McMurray, Robert G

2008-01-01

The purpose of this study was to determine whether there were differences in vertical jump height and lower body power production gains between complex and compound training programs. A secondary purpose was to determine whether differences in gains were observed at a faster rate between complex and compound training programs. Thirty-one college-aged club volleyball players (11 men and 20 women) were assigned into either a complex training group or a compound training group based on gender and pre-training performance measures. Both groups trained twice per week for 4 weeks. Work was equated between the 2 groups. Complex training alternated between resistance and plyometric exercises on each training day; whereas, compound training consisted of resistance training on one day and plyometric training on the other. Our analyses showed significant improvements in vertical jump height in both training groups after only 3 weeks of training (P < 0.0001); vertical jump height increased by approximately 5% and 9% in the complex and compound training groups, respectively. However, neither group improved significantly better than the other, nor did either group experience faster gains in vertical leap or power output. The results of this study suggest that performing a minimum of 3 weeks of either complex or compound training is effective for improving vertical jump height and power output; thus, coaches should choose the program which best suits their training schedules.

Video Teleconferencing in the Compounding Laboratory Component of a Dual-Campus Doctor of Pharmacy Program

PubMed Central

Shrewsbury, Robert P.

2011-01-01

Objectives. To design, implement, and assess the effectiveness of using a live video teleconferencing system to connect the main campus and a satellite campus during laboratory compounding exercises in a doctor of pharmacy (PharmD) program. Design. A new laboratory facility with identical equipment and supplies to the main campus was built at the satellite campus and teleconferencing equipment was set up. Students on both campuses prepared 20 compounded formulations over a 5-course pharmaceutical care laboratory sequence. Live video teleconferencing was used for students to ask questions and for the lead faculty instructor to observe the students’ technique. Faculty and staff members and teaching assistants facilitated the laboratory sessions on both campuses. Assessment. The performance of students on assayed products at the main campus was compared with that of students at the satellite campus to ensure program integrity with the compounding laboratory component. The use of video teleconferencing for teaching compounding was successful and no difference in overall student pass rates was seen. The few observed differences in student performance between the 2 campuses were believed to be a result of variations in instructor communication with distant students. Conclusion. Video teleconferencing can be used successfully to deliver curriculum in laboratory compounding to pharmacy students. PMID:22171109

Thermal Stability Characteristics of Nitroaromatic Compounds.

DTIC Science & Technology

1986-09-15

of a methyl ortho to the nitro group in nitroaromatic compounds introduces a new element into the decomposition behavior of such compounds. Inasmuch...thus without the aid of acid, base or photon catalysis. It is clear that the presence of a methyl ortho to the nitro group in nitroaromatic compounds...particular interest in terms of the substance of this work is the drastic change in reaction product when a methyl group is ortho to the nitro . Furthermore

Determination of some volatile compounds in alcoholic beverage by headspace solid-phase microextraction gas chromatography - mass spectrometry

NASA Astrophysics Data System (ADS)

Schmutzer, G.; Avram, V.; Feher, I.; David, L.; Moldovan, Z.

2012-02-01

The volatile composition of alcoholic beverage was studied by headspace solid-phase microextraction (HSSPME) method and gas chromatography - mass spectrometry (GC-MS). Some volatile compounds, such as alcohols, esters, terpenes and other are mainly responsible for the flavor of fortified wines and their amounts specify the quality of the alcoholic beverages. From this perspective it is interesting to develop a rapid, selective and sensitive analytical method suitable for simultaneous quantification of the main molecules being responsible for the organoleptic characteristic of alcoholic beverages. Vermouth fortified drink was analyzed in order to characterize the volatile profile. Using the HS-SPME/GC-MS a number of twenty-six volatile compounds from a commercial market alcoholic beverage were identified. The most abundant compounds were m-thymol, o-thymol and eugenol, alongside of the ethyl ester compounds.

Biochemistry of Apple Aroma: A Review.

PubMed

Espino-Díaz, Miguel; Sepúlveda, David Roberto; González-Aguilar, Gustavo; Olivas, Guadalupe I

2016-12-01

Flavour is a key quality attribute of apples defined by volatile aroma compounds. Biosynthesis of aroma compounds involves metabolic pathways in which the main precursors are fatty and amino acids, and the main products are aldehydes, alcohols and esters. Some enzymes are crucial in the production of volatile compounds, such as lipoxygenase, alcohol dehydrogenase, and alcohol acyltransferase. Composition and concentration of volatiles in apples may be altered by pre- and postharvest factors that cause a decline in apple flavour. Addition of biosynthetic precursors of volatile compounds may be a strategy to promote aroma production in apples. The present manuscript compiles information regarding the biosynthesis of volatile aroma compounds, including metabolic pathways, enzymes and substrates involved, factors that may affect their production and also includes a wide number of studies focused on the addition of biosynthetic precursors in their production.

Biochemistry of Apple Aroma: A Review

PubMed Central

Espino-Díaz, Miguel; Sepúlveda, David Roberto; González-Aguilar, Gustavo

2016-01-01

Summary Flavour is a key quality attribute of apples defined by volatile aroma compounds. Biosynthesis of aroma compounds involves metabolic pathways in which the main precursors are fatty and amino acids, and the main products are aldehydes, alcohols and esters. Some enzymes are crucial in the production of volatile compounds, such as lipoxygenase, alcohol dehydrogenase, and alcohol acyltransferase. Composition and concentration of volatiles in apples may be altered by pre- and postharvest factors that cause a decline in apple flavour. Addition of biosynthetic precursors of volatile compounds may be a strategy to promote aroma production in apples. The present manuscript compiles information regarding the biosynthesis of volatile aroma compounds, including metabolic pathways, enzymes and substrates involved, factors that may affect their production and also includes a wide number of studies focused on the addition of biosynthetic precursors in their production. PMID:28115895

Ion binding compounds, radionuclide complexes, methods of making radionuclide complexes, methods of extracting radionuclides, and methods of delivering radionuclides to target locations

DOEpatents

Chen, Xiaoyuan; Wai, Chien M.; Fisher, Darrell R.

2000-01-01

The invention pertains to compounds for binding lanthanide ions and actinide ions. The invention further pertains to compounds for binding radionuclides, and to methods of making radionuclide complexes. Also, the invention pertains to methods of extracting radionuclides. Additionally, the invention pertains to methods of delivering radionuclides to target locations. In one aspect, the invention includes a compound comprising: a) a calix[n]arene group, wherein n is an integer greater than 3, the calix[n]arene group comprising an upper rim and a lower rim; b) at least one ionizable group attached to the lower rim; and c) an ion selected from the group consisting of lanthanide and actinide elements bound to the ionizable group. In another aspect, the invention includes a method of extracting a radionuclide, comprising: a) providing a sample comprising a radionuclide; b) providing a calix[n]arene compound in contact with the sample, wherein n is an integer greater than 3; and c) extracting radionuclide from the sample into the calix[n]arene compound. In yet another aspect, the invention includes a method of delivering a radionuclide to a target location, comprising: a) providing a calix[n]arene compound, wherein n is an integer greater than 3, the calix[n]arene compound comprising at least one ionizable group; b) providing a radionuclide bound to the calix[n]arene compound; and c) providing an antibody attached to the calix[n]arene compound, the antibody being specific for a material found at the target location.

Functional group placement in protein binding sites: a comparison of GRID and MCSS

NASA Astrophysics Data System (ADS)

Bitetti-Putzer, Ryan; Joseph-McCarthy, Diane; Hogle, James M.; Karplus, Martin

2001-10-01

One approach to combinatorial ligand design begins by determining optimal locations (i.e., local potential energy minima) for functional groups in the binding site of a target macromolecule. MCSS and GRID are two methods, based on significantly different algorithms, which are used for this purpose. A comparison of the two methods for the same functional groups is reported. Calculations were performed for nonpolar and polar functional groups in the internal hydrophobic pocket of the poliovirus capsid protein, and on the binding surface of the src SH3 domain. The two approaches are shown to agree qualitatively; i.e., the global characteristics of the functional group maps generated by MCSS and GRID are similar. However, there are significant differences in the relative interaction energies of the two sets of minima, a consequence of the different functional form used to evaluate polar interactions (electrostatics and hydrogen bonding) in the two methods. The single sphere representation used by GRID affords only positional information, supplemented by the identification of hydrogen bonding interactions. By contrast, the multi-atom representation of most MCSS groups yields in both positional and orientational information. The two methods are most similar for small functional groups, while for larger functional groups MCSS yields results consistent with GRID but superior in detail. These results are in accord with the somewhat different purposes for which the two methods were developed. GRID has been used mainly to introduce functionalities at specific positions in lead compounds, in which case the orientation is predetermined by the structure of the latter. The orientational information provided by MCSS is important for its use in the de novo design of large, multi-functional ligands, as well as for improving lead compounds.

Polyether complexes of groups 13 and 14.

PubMed

Swidan, Ala'aeddeen; Macdonald, Charles L B

2016-07-21

Notable aspects of the chemistry of complexes of polyether ligands including crown ethers, cryptands, glycols, glymes, and related polyether ligands with heavier group 13 and 14 elements are reviewed with a focus on results from 2005 to the present. The majority of reported polyether complexes contain lead(ii) and thallium(i) but recent breakthroughs in regard to the preparation of low oxidation state reagents of the lighter congeners have allowed for the generation of complexes containing indium(i), gallium(i), germanium(ii), and even silicon(ii). The important roles of ligand size, donor types, and counter anions in regard to the chemical properties of the polyether complexes is highlighted. A particular focus on the structural aspects of the numerous coordination complexes provides a rationale for some of the spectacular contributions that such compounds have made to Modern Main Group Chemistry.

Influence of Various Phenolic Compounds on Properties of Gelatin Film Prepared from Horse Mackerel Trachurus japonicus Scales.

PubMed

Le, Thuy; Maki, Hiroki; Okazaki, Emiko; Osako, Kazufumi; Takahashi, Kigen

2018-06-15

Influence of various phenolic compounds on physical properties and antioxidant activity of gelatin film from horse mackerel Trachurus japonicus scales was investigated. Tensile strength (TS) of the film was enhanced whereas elongation at break was declined by adding 1% to 5% phenolic compounds. Rutin was the most effective to improve the TS compared to the other tested phenolic compounds including ferulic acid, caffeic acid, gallic acid, and catechin. Gelatin films with the phenolic compounds showed the excellent UV barrier properties. FTIR spectra exhibited that wavenumber of amide-A band of films decreased with formation of hydrogen bonding between amino groups of gelatin and hydroxyl groups of the phenolic compounds. Gelatin film incorporated with rutin which has the largest number of hydroxyl groups among the tested compounds demonstrated the lowest wavenumber for the amide-A peak. It is indicated that hydroxyl groups contained in the phenolic compounds contribute to formation of hydrogen bonds involved in improvement of the mechanical properties of the films. The incorporation of the phenolic compounds with gelatin films also led to the increasing of total phenolic contents and DPPH radical scavenging activities. Thus, it is concluded that phenolic compounds can promote the quality of gelatin film. Properties of gelatin film derived from horse mackerel scales can be improved by adding of phenolic compounds. Phenolic compounds containing a large number of hydroxyl groups should be selected to enhance physical properties of the gelatin film. A biodegradable film prepared from horse mackerel gelatin incorporated with phenolic compounds, which has good physical properties and antioxidant properties, can solve environmental problems caused by synthetic plastic materials. © 2018 Institute of Food Technologists®.

In vitro anti-mycobacterial activity of nine medicinal plants used by ethnic groups in Sonora, Mexico.

PubMed

Robles-Zepeda, Ramón Enrique; Coronado-Aceves, Enrique Wenceslao; Velázquez-Contreras, Carlos Arturo; Ruiz-Bustos, Eduardo; Navarro-Navarro, Moisés; Garibay-Escobar, Adriana

2013-11-25

Sonoran ethnic groups (Yaquis, Mayos, Seris, Guarijíos, Pimas, Kikapúes and Pápagos) use mainly herbal based preparations as their first line of medicinal treatment. Among the plants used are those with anti-tuberculosis properties; however, no formal research is available. Organic extracts were obtained from nine medicinal plants traditionally used by Sonoran ethnic groups to treat different kinds of diseases; three of them are mainly used to treat tuberculosis. All of the extracts were tested against Mycobacterium tuberculosis H37Rv using the Alamar Blue redox bioassay. Methanolic extracts from Ambrosia confertiflora, Ambrosia ambrosioides and Guaiacum coulteri showed minimal inhibitory concentration (MIC) values of 200, 790 and 1000 μg/mL, respectively, whereas no effect was observed with the rest of the methanolic extracts at the concentrations tested. Chloroform, dichloromethane, and ethyl acetate extracts from Ambrosia confertiflora showed a MIC of 90, 120 and 160 μg/mL, respectively. A. confertiflora and A. ambrosioides showed the best anti-mycobacterial activity in vitro. The activity of Guaiacum coulteri is consistent with the traditional use by Sonoran ethnic groups as anti-tuberculosis agent.For these reasons, it is important to investigate a broader spectrum of medicinal plants in order to find compounds active against Mycobacterium tuberculosis.

Single step signal group-imidazole labeling of organic phosphate groups under aqueous conditions

DOEpatents

Giese, R.W.; Wang, P.

1996-04-30

Compounds and methods for single step, covalent labeling of the phosphate group of an organic substance under aqueous conditions are described. The labeling compound includes any kind of detectable signal group covalently bound to an imidazole moiety, which can be imidazole or a substituted imidazole. A preferred labeling compound has the formula shown in the accompanying diagram. 4 figs.

A combined experimental and theoretical study of the supramolecular self-assembly of the natural benzopyran 2,2-dimethyl-3-hydroxy-6-acetyl-chromane and its isomeric benzofuran 10,11-dihydro-10-hydroxytremetone

NASA Astrophysics Data System (ADS)

Gil, Diego M.; Lizarraga, E.; Echeverría, G. A.; Piro, O. E.; Catalán, C. A. N.; Ben Altabef, A.

2017-10-01

Epoxidation of 4HMBA, the main metabolite of the medicinal plant Sencecionutans, produces an unstable epoxide eventually giving rise to a mixture of four derivatives, three of them previously reported as natural products. The epoxide product easily undergoes an intra-molecular attack of the phenolic hydroxyl against the epoxide group carbons to produce either a benzofuran or a chromane derivative. When dissolved in methanol-water mixture at room temperature the epoxide is completely solvolyzed to give the corresponding diol (hydrolysis) or vicinal hydroxyl-methoxy (methanolysis) derivative. All the compounds involved in the above reactions were characterized by IR, Raman, H NMR and UV-vis spectroscopies, and by mass spectrometry. Density functional theory (DFT) computations were used to optimize the structure conformations. The optimized structures were further subjected to a Natural Bond Orbital (NBO) and electrostatic potentials analysis. The crystal structures of the title compounds (for short, 3 and 4 respectively) were determined by X-ray diffraction methods. Compound 3 crystallizes in the triclinic P-1 space group with a = 6.4289 (6) Å, b = 8.7120 (6) Å, c = 10.952 (1) Å, α = 92.280 (7)°, β = 95.738 (7)°, γ = 103.973 (7)°, and Z = 2 molecules per unit cell and 4 in the monoclinic P21/c space group with a = 11.2891 (6) Å, b = 9.1902 (4) Å, c = 12.4272 (7) Å. Β = 113.689 (7)°, and Z = 4. In 3 neighboring molecules are linked to each other by OH⋯O (keto) bonds giving rise to a polymeric structure. In 4 the OH group is a bifurcate H-bond donor. It forms a weak intra-molecular OH⋯O (furan) bond and also a much stronger inter-molecular Osbnd H⋯O (keto) bond giving rise to a zig-zag polymeric structure. A detailed analysis of the solid state molecular interactions of compounds 3 and 4 has been performed using Hirshfeld surface analysis and their associated 2D fingerprint plots.

A network analysis of the Chinese medicine Lianhua-Qingwen formula to identify its main effective components.

PubMed

Wang, Chun-Hua; Zhong, Yi; Zhang, Yan; Liu, Jin-Ping; Wang, Yue-Fei; Jia, Wei-Na; Wang, Guo-Cai; Li, Zheng; Zhu, Yan; Gao, Xiu-Mei

2016-02-01

Chinese medicine is known to treat complex diseases with multiple components and multiple targets. However, the main effective components and their related key targets and functions remain to be identified. Herein, a network analysis method was developed to identify the main effective components and key targets of a Chinese medicine, Lianhua-Qingwen Formula (LQF). The LQF is commonly used for the prevention and treatment of viral influenza in China. It is composed of 11 herbs, gypsum and menthol with 61 compounds being identified in our previous work. In this paper, these 61 candidate compounds were used to find their related targets and construct the predicted-target (PT) network. An influenza-related protein-protein interaction (PPI) network was constructed and integrated with the PT network. Then the compound-effective target (CET) network and compound-ineffective target network (CIT) were extracted, respectively. A novel approach was developed to identify effective components by comparing CET and CIT networks. As a result, 15 main effective components were identified along with 61 corresponding targets. 7 of these main effective components were further experimentally validated to have antivirus efficacy in vitro. The main effective component-target (MECT) network was further constructed with main effective components and their key targets. Gene Ontology (GO) analysis of the MECT network predicted key functions such as NO production being modulated by the LQF. Interestingly, five effective components were experimentally tested and exhibited inhibitory effects on NO production in the LPS induced RAW 264.7 cell. In summary, we have developed a novel approach to identify the main effective components in a Chinese medicine LQF and experimentally validated some of the predictions.

Biodegradation of dissolved humic substances by fungi.

PubMed

Collado, Sergio; Oulego, Paula; Suárez-Iglesias, Octavio; Díaz, Mario

2018-04-01

Humic and fulvic acids constitute humic substances, a complex mixture of many different acids containing carboxyl and phenolate groups, which are not only the principal soil fertility factors but also the main pollutants present in landfill leachates or natural organic matter in water. Due to their low bacterial biodegradability, fungal biodegradation processes are key for their removal. The present study compiles and comments all the available literature on decomposition of aqueous humic substances by fungi or by their extracellular enzymes alone, focusing on the influence of the reaction conditions. The biodegradation extent mainly depends on the characteristics and concentration of the humic compounds, the type of microorganisms selected, the inoculation mode, the C and N sources, the presence of certain chemicals in the medium, the availability of oxygen, the temperature, and the pH.

Untargeted analysis to monitor metabolic changes of garlic along heat treatment by LC-QTOF MS/MS.

PubMed

Molina-Calle, María; Sánchez de Medina, Verónica; Calderón-Santiago, Mónica; Priego-Capote, Feliciano; Luque de Castro, María D

2017-09-01

Black garlic is increasing its popularity in cuisine around the world; however, scant information exists on the composition of this processed product. In this study, polar compounds in fresh garlic and in samples taken at different times during the heat treatment process to obtain black garlic have been characterized by liquid chromatography coupled to tandem mass spectrometry in high resolution mode. Ninety-five compounds (mainly amino acids and metabolites, organosulfur compounds, and saccharides and derivatives) were tentatively identified in all the analysed samples and classified as a function of the family they belong to. Statistical analysis of the results allowed establishing that the major changes in garlic occur during the first days of treatment, and they mainly affect to the three representative families. The main pathways involved in the synthesis of the compounds affected by heat treatment, and their evolution during the process were studied. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Physics and chemistry of MoS2 intercalation compounds

NASA Technical Reports Server (NTRS)

Woollam, J. A.; Somoano, R. B.

1977-01-01

An investigation is made of the physics and chemistry of MoS2 intercalation compounds. These compounds may be separated into two groups according to their stoichiometry, structure and superconducting properties. The first group consists of Na, Ca, and Sr intercalates, and the second group consists of K, Rb, and Cs intercalates. Particular attention is given to the structure of the electronic energy band and to the normal state and superconducting properties of these compounds.

Electronic structure calculations toward new potentially AChE inhibitors

NASA Astrophysics Data System (ADS)

de Paula, A. A. N.; Martins, J. B. L.; Gargano, R.; dos Santos, M. L.; Romeiro, L. A. S.

2007-10-01

The main purpose of this study was the use of natural non-isoprenoid phenolic lipid of cashew nut shell liquid from Anacardium occidentale as lead material for generating new potentially candidates of acetylcholinesterase inhibitors. Therefore, we studied the electronic structure of 15 molecules derivatives from the cardanol using the following groups: methyl, acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, N, N-diethylamine, piperidine, pyrrolidine, and N-benzylamine. The calculations were performed at RHF level using 6-31G, 6-31G(d), 6-31+G(d) and 6-311G(d,p) basis functions. Among the proposed compounds we found that the structures with substitution by acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, and pyrrolidine groups were better correlated to rivastigmine indicating possible activity.

A staged screening of registered drugs highlights remyelinating drug candidates for clinical trials

NASA Astrophysics Data System (ADS)

Eleuteri, C.; Olla, S.; Veroni, C.; Umeton, R.; Mechelli, R.; Romano, S.; Buscarinu, Mc.; Ferrari, F.; Calò, G.; Ristori, G.; Salvetti, M.; Agresti, C.

2017-04-01

There is no treatment for the myelin loss in multiple sclerosis, ultimately resulting in the axonal degeneration that leads to the progressive phase of the disease. We established a multi-tiered platform for the sequential screening of drugs that could be repurposed as remyelinating agents. We screened a library of 2,000 compounds (mainly Food and Drug Administration (FDA)-approved compounds and natural products) for cellular metabolic activity on mouse oligodendrocyte precursors (OPC), identifying 42 molecules with significant stimulating effects. We then characterized the effects of these compounds on OPC proliferation and differentiation in mouse glial cultures, and on myelination and remyelination in organotypic cultures. Three molecules, edaravone, 5-methyl-7-methoxyisoflavone and lovastatin, gave positive results in all screening tiers. We validated the results by retesting independent stocks of the compounds, analyzing their purity, and performing dose-response curves. To identify the chemical features that may be modified to enhance the compounds’ activity, we tested chemical analogs and identified, for edaravone, the functional groups that may be essential for its activity. Among the selected remyelinating candidates, edaravone appears to be of strong interest, also considering that this drug has been approved as a neuroprotective agent for acute ischemic stroke and amyotrophic lateral sclerosis in Japan.

A staged screening of registered drugs highlights remyelinating drug candidates for clinical trials

PubMed Central

Eleuteri, C.; Olla, S.; Veroni, C.; Umeton, R.; Mechelli, R.; Romano, S.; Buscarinu, MC.; Ferrari, F.; Calò, G.; Ristori, G.; Salvetti, M.; Agresti, C.

2017-01-01

There is no treatment for the myelin loss in multiple sclerosis, ultimately resulting in the axonal degeneration that leads to the progressive phase of the disease. We established a multi-tiered platform for the sequential screening of drugs that could be repurposed as remyelinating agents. We screened a library of 2,000 compounds (mainly Food and Drug Administration (FDA)-approved compounds and natural products) for cellular metabolic activity on mouse oligodendrocyte precursors (OPC), identifying 42 molecules with significant stimulating effects. We then characterized the effects of these compounds on OPC proliferation and differentiation in mouse glial cultures, and on myelination and remyelination in organotypic cultures. Three molecules, edaravone, 5-methyl-7-methoxyisoflavone and lovastatin, gave positive results in all screening tiers. We validated the results by retesting independent stocks of the compounds, analyzing their purity, and performing dose-response curves. To identify the chemical features that may be modified to enhance the compounds’ activity, we tested chemical analogs and identified, for edaravone, the functional groups that may be essential for its activity. Among the selected remyelinating candidates, edaravone appears to be of strong interest, also considering that this drug has been approved as a neuroprotective agent for acute ischemic stroke and amyotrophic lateral sclerosis in Japan. PMID:28387380

JEM Spotlight: Fungi, mycotoxins and microbial volatile organic compounds in mouldy interiors from water-damaged buildings.

PubMed

Polizzi, Viviana; Delmulle, Barbara; Adams, An; Moretti, Antonio; Susca, Antonia; Picco, Anna Maria; Rosseel, Yves; Kindt, Ruben't; Van Bocxlaer, Jan; De Kimpe, Norbert; Van Peteghem, Carlos; De Saeger, Sarah

2009-10-01

Concerns have been raised about exposure to mycotoxin producing fungi and the microbial volatile organic compounds (MVOCs) they produce in indoor environments. Therefore, the presence of fungi and mycotoxins was investigated in 99 samples (air, dust, wallpaper, mycelium or silicone) collected in the mouldy interiors of seven water-damaged buildings. In addition, volatile organic compounds (VOCs) were sampled. The mycotoxins were analysed by liquid chromatography-tandem mass spectrometry (LC-MS/MS) (20 target mycotoxins) and quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS). Morphological and molecular identifications of fungi were performed. Of the 99 samples analysed, the presence of one or more mycotoxins was shown in 62 samples by means of LC-MS/MS analysis. The mycotoxins found were mainly roquefortine C, chaetoglobosin A and sterigmatocystin but also roridin E, ochratoxin A, aflatoxin B(1) and aflatoxin B(2) were detected. Q-TOF-MS analysis elucidated the possible occurrence of another 42 different fungal metabolites. In general, the fungi identified matched well with the mycotoxins detected. The most common fungal species found were Penicillium chrysogenum, Aspergillus versicolor (group), Chaetomium spp. and Cladosporium spp. In addition, one hundred and seventeen (M)VOCs were identified, especially linear alkanes (C(9)-C(17)), aldehydes, aromatic compounds and monoterpenes.

Volatile compounds in cryptic species of the Aneura pinguis complex and Aneura maxima (Marchantiophyta, Metzgeriidae).

PubMed

Wawrzyniak, Rafał; Wasiak, Wiesław; Bączkiewicz, Alina; Buczkowska, Katarzyna

2014-09-01

Aneura pinguis is one of the liverwort species complexes that consist of several cryptic species. Ten samples collected from different regions in Poland are in the focus of our research. Eight of the A. pinguis complex belonging to four cryptic species (A, B, C, E) and two samples of closely related species Aneura maxima were tested for the composition of volatile compounds. The HS-SPME technique coupled to GC/FID and GC/MS analysis has been applied. The fiber coated with DVB/CAR/PDMS has been used. The results of the present study, revealed the qualitative and quantitative differences in the composition of the volatile compounds between the studied species. Mainly they are from the group of sesquiterpenoids, oxygenated sesquiterpenoids and aliphatic hydrocarbons. The statistical methods (CA and PCA) showed that detected volatile compounds allow to distinguish cryptic species of A. pinguis. All examined cryptic species of the A. pinguis complex differ from A. maxima. Species A and E of A. pinguis, in CA and PCA, form separate clusters remote from two remaining cryptic species of A. pinguis (B and C) and A. maxima. Relationship between the cryptic species appeared from the chemical studies are in accordance with that revealed on the basis of DNA sequences. Copyright © 2014 Elsevier Ltd. All rights reserved.

[Effect of compound gardenia oil and jujube seed oil on learning and memory in ovariectomized rats].

PubMed

Chen, Ya-Hui; Lan, Zhong-Ping; Fu, Zhao-Ying; Li, Bao-Li; Zhang, Zheng-Xiang

2013-09-01

To observe the effect of compound of gardenia oil and jujube seed oil learning and memory in ovariectomized rats and its mechanism. Animals were randomly divided into six groups: sham group, model group, estrogen group, low dose group, middle dose group and high dose group. The ovariectomized rat models were established by resection of the lateral ovaries. The effect of compound of gardenia oil and jujube seed oil on learning and memory in ovariectomized rats was observed by means of Morris water maze. Acetylcholinesterase (AchE) and nitric oxide synthase (NOS) activities in rat brain were determined. The compound of gardenia oil and jujube seed oil could shorten the incubation period of appearance in castration rats and increase the number passing through Yuan Ping table in ovariectomized rats. As the training time extended, the incubation period of appearance was gradually shortened. The compound of gardenia oil and jujube seed oil could increase NOS activity, and decrease AChE activity in brain of ovariectomized rats. The compound of jujube seed oil and gardenia oil could promote the learning and memory in ovariectomized rats. This effect may be related with the increase in activities of NOS, AchE in rat brain.

Green chemistry of carbon nanomaterials.

PubMed

Basiuk, Elena V; Basiuk, Vladimir A

2014-01-01

The global trend of looking for more ecologically friendly, "green" techniques manifested itself in the chemistry of carbon nanomaterials. The main principles of green chemistry emphasize how important it is to avoid the use, or at least to reduce the consumption, of organic solvents for a chemical process. And it is precisely this aspect that was systematically addressed and emphasized by our research group since the very beginning of our work on the chemistry of carbon nanomaterials in early 2000s. The present review focuses on the results obtained to date on solvent-free techniques for (mainly covalent) functionalization of fullerene C60, single-walled and multi-walled carbon nanotubes (SWNTs and MWNTs, respectively), as well as nanodiamonds (NDs). We designed a series of simple and fast functionalization protocols based on thermally activated reactions with chemical compounds stable and volatile at 150-200 degrees C under reduced pressure, when not only the reactions take place at a high rate, but also excess reagents are spontaneously removed from the functionalized material, thus making its purification unnecessary. The main two classes of reagents are organic amines and thiols, including bifunctional ones, which can be used in conjunction with different forms of nanocarbons. The resulting chemical processes comprise nucleophilic addition of amines and thiols to fullerene C60 and to defect sites of pristine MWNTs, as well as direct amidation of carboxylic groups of oxidized nanotubes (mainly SWNTs) and ND. In the case of bifunctional amines and thiols, reactions of the second functional group can give rise to cross-linking effects, or be employed for further derivatization steps.

Molecular docking studies on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1 NNRT inhibitors

NASA Astrophysics Data System (ADS)

Sapre, Nitin S.; Gupta, Swagata; Pancholi, Nilanjana; Sapre, Neelima

2008-02-01

At present, chemotherapy seems to be the main weapon in the arsenal of remedies for the ongoing crusade against AIDS. The mode of binding of the TIBO family of inhibitors has been of interest because these compounds do not fit the two-hinged-ring model as generally observed in the NNRTIs. Flexible docking simulations were performed with a series of 53 TIBO derivatives as NNRTIs. Binding preferences as well as the structural and energetic factors associated with them were studied. A good correlation ( r 2 = 0.849, q 2 = 0.843) was observed between the biological activity and binding affinity of the compounds which suggest that the identified binding conformations of these inhibitors are reliable. Further screening of PubChem database yielded novel scaffolds. Our studies suggest that modifications to the TIBO group of inhibitors might enhance their binding efficacy and hence, potentially, their therapeutic utility.

Fate and removal of pharmaceuticals and illicit drugs in conventional and membrane bioreactor wastewater treatment plants and by riverbank filtration.

PubMed

Petrovic, Mira; de Alda, Maria Jose Lopez; Diaz-Cruz, Silvia; Postigo, Cristina; Radjenovic, Jelena; Gros, Meritxell; Barcelo, Damià

2009-10-13

Pharmaceutically active compounds (PhACs) and drugs of abuse (DAs) are two important groups of emerging environmental contaminants that have raised an increasing interest in the scientific community. A number of studies revealed their presence in the environment. This is mainly due to the fact that some compounds are not efficiently removed during wastewater treatment processes, being able to reach surface and groundwater and subsequently, drinking waters. This paper reviews the data regarding the levels of pharmaceuticals and illicit drugs detected in wastewaters and gives an overview of their removal by conventional treatment technologies (applying activated sludge) as well as advanced treatments such as membrane bioreactor. The paper also gives an overview of bank filtration practices at managed aquifer recharge sites and discusses the potential of this approach to mitigate the contamination by PhACs and DAs.

Efficient first-principles prediction of solid stability: Towards chemical accuracy

NASA Astrophysics Data System (ADS)

Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia; Chen, Tina; Dacek, Stephen T.; Sarmiento-Pérez, Rafael A.; Marques, Maguel A. L.; Peng, Haowei; Ceder, Gerbrand; Perdew, John P.; Sun, Jianwei

2018-03-01

The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.

A stable silicon(0) compound with a Si=Si double bond.

PubMed

Wang, Yuzhong; Xie, Yaoming; Wei, Pingrong; King, R Bruce; Schaefer, Henry F; von R Schleyer, Paul; Robinson, Gregory H

2008-08-22

Dative, or nonoxidative, ligand coordination is common in transition metal complexes; however, this bonding motif is rare in compounds of main group elements in the formal oxidation state of zero. Here, we report that the potassium graphite reduction of the neutral hypervalent silicon-carbene complex L:SiCl4 {where L: is:C[N(2,6-Pri2-C6H3)CH]2 and Pri is isopropyl} produces L:(Cl)Si-Si(Cl):L, a carbene-stabilized bis-silylene, and L:Si=Si:L, a carbene-stabilized diatomic silicon molecule with the Si atoms in the formal oxidation state of zero. The Si-Si bond distance of 2.2294 +/- 0.0011 (standard deviation) angstroms in L:Si=Si:L is consistent with a Si=Si double bond. Complementary computational studies confirm the nature of the bonding in L:(Cl)Si-Si(Cl):L and L:Si=Si:L.

Mannich Bases: An Important Pharmacophore in Present Scenario

PubMed Central

Sharma, Neha; Kajal, Anu; Saini, Vipin

2014-01-01

Mannich bases are the end products of Mannich reaction and are known as beta-amino ketone carrying compounds. Mannich reaction is a carbon-carbon bond forming nucleophilic addition reaction and is a key step in synthesis of a wide variety of natural products, pharmaceuticals, and so forth. Mannich reaction is important for the construction of nitrogen containing compounds. There is a number of aminoalkyl chain bearing Mannich bases like fluoxetine, atropine, ethacrynic acid, trihexyphenidyl, and so forth with high curative value. The literature studies enlighten the fact that Mannich bases are very reactive and recognized to possess potent diverse activities like anti-inflammatory, anticancer, antifilarial, antibacterial, antifungal, anticonvulsant, anthelmintic, antitubercular, analgesic, anti-HIV, antimalarial, antipsychotic, antiviral activities and so forth. The biological activity of Mannich bases is mainly attributed to α, β-unsaturated ketone which can be generated by deamination of hydrogen atom of the amine group. PMID:25478226

Rapid Catalyst Capture Enables Metal-Free para-Hydrogen-Based Hyperpolarized Contrast Agents.

PubMed

Barskiy, Danila A; Ke, Lucia A; Li, Xingyang; Stevenson, Vincent; Widarman, Nevin; Zhang, Hao; Truxal, Ashley; Pines, Alexander

2018-05-10

Hyperpolarization techniques based on the use of para-hydrogen provide orders of magnitude signal enhancement for magnetic resonance spectroscopy and imaging. The main drawback limiting widespread applicability of para-hydrogen-based techniques in biomedicine is the presence of organometallic compounds (the polarization transfer catalysts) in solution with hyperpolarized contrast agents. These catalysts are typically complexes of platinum-group metals, and their administration in vivo should be avoided. Herein, we show how extraction of a hyperpolarized compound from an organic phase to an aqueous phase combined with a rapid (less than 10 s) Ir-based catalyst capture by metal scavenging agents can produce pure para-hydrogen-based hyperpolarized contrast agents, as demonstrated by high-resolution nuclear magnetic resonance (NMR) spectroscopy and inductively coupled plasma atomic emission spectroscopy (ICP-AES). The presented methodology enables fast and efficient means of producing pure hyperpolarized aqueous solutions for biomedical and other uses.

Synthesis of novel taspine diphenyl derivatives as fluorescence probes and inhibitors of breast cancer cell proliferation.

PubMed

He, Huaizhen; Zhan, Yingzhuan; Zhang, Yanmin; Zhang, Jie; He, Langchong

2012-01-01

Two novel taspine diphenyl derivatives (Ta-dD) were designed and synthesized by introducing different coumarin fluorescent groups into the basic structure of Ta-dD. The main advantage of these two compounds is that they can be used as fluorescence probes and inhibitors simultaneously. In the present study, the fluorescent properties of the probes were measured and their inhibition of four breast cancer cell lines was tested. Different concentrations of the fluorescence probe were added to MCF-7 breast cancer cells for fluorescence imaging analysis under normal conditions. The results suggested that both of the new compounds have not only fluorescence but also the ability to inhibit effects on different breast cancer cell lines, which indicates their possible further use as dual functional fluorescence probes in tracer analysis. Copyright © 2011 John Wiley & Sons, Ltd.

Characterization of volatile aroma compounds from red and black rice bran.

PubMed

Sukhonthara, Sukhontha; Theerakulkait, Chockchai; Miyazawa, Mitsuo

2009-01-01

The volatile oils from red and black rice bran were obtained by hydrodistillation using diethyl ester and the components of that oil were analyzed by capillary GC-MS. The volatile components of essential oil from red and black rice bran were analyzed by GC and GC-MS. One hundred twenty-nine (129) of volatile compounds were identified in red and black rice bran. Myristic acid, nonanal, (E)-beta-ocimene and 6, 10, 14-trimethyl-2-pentadecanone were main compounds in red rice bran, whereas myristic acid, nonanal, caproic acid, pentadecanal and pelargonic acid were main compounds in black rice bran. Guaiacol, presented at 0.81 mg/100 g in black rice bran, is responsible for the characteristic component in black rice.

Methods for synthesizing semiconductor quality chalcopyrite crystals for nonlinear optical and radiation detection applications and the like

DOEpatents

Stowe, Ashley; Burger, Arnold

2016-05-10

A method for synthesizing I-III-VI.sub.2 compounds, including: melting a Group III element; adding a Group I element to the melted Group III element at a rate that allows the Group I and Group III elements to react thereby providing a single phase I-III compound; and adding a Group VI element to the single phase I-III compound under heat, with mixing, and/or via vapor transport. The Group III element is melted at a temperature of between about 200 degrees C. and about 700 degrees C. Preferably, the Group I element consists of a neutron absorber and the group III element consists of In or Ga. The Group VI element and the single phase I-III compound are heated to a temperature of between about 700 degrees C. and about 1000 degrees C. Preferably, the Group VI element consists of S, Se, or Te. Optionally, the method also includes doping with a Group IV element activator.

Formation of volatile sulfur compounds and metabolism of methionine and other sulfur compounds in fermented food.

PubMed

Landaud, Sophie; Helinck, Sandra; Bonnarme, Pascal

2008-01-01

The formation of volatile sulfur compounds (VSC) in fermented food is a subject of interest. Such compounds are essential for the aroma of many food products like cheeses or fermented beverages, in which they can play an attractive or a repulsive role, depending on their identity and their concentration. VSC essentially arise from common sulfur-bearing precursors, methionine being the most commonly found. In the first section of this paper, the main VSC found in cheese, wine, and beer are reviewed. It is shown that a wide variety of VSC has been evidenced in these food products. Because of their low odor threshold and flavor notes, these compounds impart essential sensorial properties to the final product. In the second section of this review, the main (bio)chemical pathways leading to VSC synthesis are presented. Attention is focused on the microbial/enzymatic phenomena-which initiate sulfur bearing precursors degradation-leading to VSC production. Although chemical reactions could also play an important role in this process, this aspect is not fully developed in our review. The main catabolic pathways leading to VSC from the precursor methionine are presented.

Characterization of phenolic compounds and antinociceptive activity of Sempervivum tectorum L. leaf juice.

PubMed

Alberti, Ágnes; Béni, Szabolcs; Lackó, Erzsébet; Riba, Pál; Al-Khrasani, Mahmoud; Kéry, Ágnes

2012-11-01

Sempervivum tectorum L. (houseleek) leaf juice has been known as a traditional herbal remedy. The aim of the present study was the chemical characterization of its phenolic compounds and to develop quantitation methods for its main flavonol glycoside, as well as to evaluate its antinociceptive activity. Lyophilized houseleek leaf juice was studied by HPLC-DAD coupled to electrospray ionization tandem mass spectrometry (LC-ESI-MS/MS) to identify flavonol glycosides, hydroxy-benzoic and hydroxy-cinnamic acids. Ten flavonol glycosides and sixteen phenolic acid compounds were identified or tentatively characterized. Structure of the main flavonol compound was identified by nuclear magnetic resonance spectroscopy. Three characteristic kaempferol glycosides were isolated and determined by LC-ESI-MS/MS with external calibration method, using the isolated compounds as standard. The main flavonol glycoside was also determined by HPLC-DAD. Validated HPLC-DAD and LC-ESI-MS/MS methods were developed to quantify kaempferol-3-O-rhamnosyl-glucoside-7-O-rhamnoside and two other kaempferol glycosides. Antinociceptive activity of houseleek leaf juice was investigated by writhing test of mice. Sempervivum extract significantly reduced pain in the mouse writhing test. Copyright © 2012 Elsevier B.V. All rights reserved.

Characterization of anticancer agents by their growth inhibitory activity and relationships to mechanism of action and structure.

PubMed

Keskin, O; Bahar, I; Jernigan, R L; Beutler, J A; Shoemaker, R H; Sausville, E A; Covell, D G

2000-04-01

An analysis of the growth inhibitory potency of 122 anticancer agents available from the National Cancer Institute anticancer drug screen is presented. Methods of singular value decomposition (SVD) were applied to determine the matrix of distances between all compounds. These SVD-derived dissimilarity distances were used to cluster compounds that exhibit similar tumor growth inhibitory activity patterns against 60 human cancer cell lines. Cluster analysis divides the 122 standard agents into 25 statistically distinct groups. The first eight groups include structurally diverse compounds with reactive functionalities that act as DNA-damaging agents while the remaining 17 groups include compounds that inhibit nucleic acid biosynthesis and mitosis. Examination of the average activity patterns across the 60 tumor cell lines reveals unique 'fingerprints' associated with each group. A diverse set of structural features are observed for compounds within these groups, with frequent occurrences of strong within-group structural similarities. Clustering of cell types by their response to the 122 anticancer agents divides the 60 cell types into 21 groups. The strongest within-panel groupings were found for the renal, leukemia and ovarian cell panels. These results contribute to the basis for comparisons between log(GI(50)) screening patterns of the 122 anticancer agents and additional tested compounds.

Comparative evaluation of maceration and ultrasonic-assisted extraction of phenolic compounds from fresh olives.

PubMed

Deng, Junlin; Xu, Zhou; Xiang, Chunrong; Liu, Jing; Zhou, Lijun; Li, Tian; Yang, Zeshen; Ding, Chunbang

2017-07-01

Ultrasonic-assisted extraction (UAE) and maceration extraction (ME) were optimized using response surface methodology (RSM) for total phenolic compounds (TPC) from fresh olives. The main phenolic compounds and antioxidant activity of TPC were also investigated. The optimized result for UAE was 22mL/g of liquid-solid ratio, 47°C of extraction temperature and 30min of extraction time, 7.01mg/g of yielding, and for ME was 24mL/g of liquid-solid ratio, 50°C of extraction temperature and 4.7h of extraction time, 5.18mg/g of yielding. The HPLC analysis revealed that the extracts by UAE and ME possessed 14 main phenolic compounds, and UAE exhibited more amounts of all phenols than ME. The most abundant phenolic compounds in olive extracts were hydroxytyrosol, oleuropein and rutin. Both extracts showed excellent antioxidant activity in a dose-dependent manner. Taken together, UAE could effectively increase the yield of phenolic compounds from olives. In addition these phenolic compounds could be used as a potential source of natural antioxidants. Copyright © 2017 Elsevier B.V. All rights reserved.

Aerosol and snow transfer processes: An investigation on the behavior of water-soluble organic compounds and ionic species.

PubMed

Barbaro, Elena; Zangrando, Roberta; Padoan, Sara; Karroca, Ornela; Toscano, Giuseppa; Cairns, Warren R L; Barbante, Carlo; Gambaro, Andrea

2017-09-01

The concentrations of water-soluble compounds (ions, carboxylic acids, amino acids, sugars, phenolic compounds) in aerosol and snow have been determined at the coastal Italian base "Mario Zucchelli" (Antarctica) during the 2014-2015 austral summer. The main aim of this research was to investigate the air-snow transfer processes of a number of classes of chemical compounds and investigate their potential as tracers for specific sources. The composition and particle size distribution of Antarctic aerosol was measured, and water-soluble compounds accounted for 66% of the PM 10 total mass concentration. The major ions Na + , Mg 2+ , Cl - and SO 4 2- made up 99% of the total water soluble compound concentration indicating that sea spray input was the main source of aerosol. These ionic species were found mainly in the coarse fraction of the aerosol resulting in enhanced deposition, as reflected by the snow composition. Biogenic sources were identified using chemical markers such as carboxylic acids, amino acids, sugars and phenolic compounds. This study describes the first characterization of amino acids and sugar concentrations in surface snow. High concentrations of amino acids were found after a snowfall event, their presence is probably due to the degradation of biological material scavenged during the snow event. Alcohol sugars increased in concentration after the snow event, suggesting a deposition of primary biological particles, such as airborne fungal spores. Copyright © 2017 Elsevier Ltd. All rights reserved.

Optimization of thermochemolysis analysis conditions for the in situ detection of organic compounds in Martian soil with the Mars Organic Molecule Analyzer (MOMA) experiment

NASA Astrophysics Data System (ADS)

Morisson, Marietta; Buch, Arnaud; Szopa, Cyril; Raulin, François; Stambouli, Moncef

2017-04-01

Martian surface is exposed to harsh radiative and oxidative conditions which are destructive for organic molecules. That is why the future ExoMars rover will examine the molecular composition of samples acquired from depths down to two meters below the Martian surface, where organics may have been protected from radiative and oxidative degradation. The samples will then be analyzed by the Pyrolysis-Gas Chromatography-Mass Spectrometry (Pyr-GC-MS) operational mode of the Mars Organic Molecule Analyzer (MOMA) instrument. To prevent thermal alteration of organic molecules during pyrolysis, thermochemolysis with tetramethylammonium hydroxide (TMAH) will extract the organics from the mineral matrix and methylate the polar functional groups, allowing the volatilization of molecules at lower temperatures and protecting the most labile chemical groups from thermal degradation. This study has been carried out on a Martian regolith analogue (JSC-Mars-1) with a high organic content with the aim of optimizing the thermochemolysis temperature within operating conditions similar to the MOMA experiment ones. We also performed Pyrolysis-GC-MS analysis as a comparison. The results show that, unlike pyrolysis alone - which mainly produces aromatics, namely thermally altered molecules - thermochemolysis allows the extraction and identification of numerous organic molecules of astrobiological interest. They also show that the main compounds start to be detectable at low thermochemolysis temperatures ranging from 400°C to 600°C. However, we noticed that the more the temperature increases, the more the chromatograms are saturated with thermally evolved molecules leading to many coelutions and making identification difficult.

Structures of chloralide, ?-lactic acid chloralide, malic acid chloralide and citric acid chloralide

NASA Astrophysics Data System (ADS)

Koh, L. L.; Huang, H. H.; Chia, L. H. L.; Liang, E. P.

1995-06-01

The crystal and molecular structures of chloralide ( 1), D-lactic acid chloralide ( 2), malic acid chloralide ( 3) and citric acid chloralide ( 4) have been determined by X-ray diffraction methods. Compound 1 crystallizes in the monoclinic space group, {P2 1}/{c}, a = 6.201(2), b = 17.11(2), c = 10.357(6) Å, β = 95.21(4)°, Z = 4; compound 2 in the monoclinic space group P2 1, a = 7.600(4), b = 5.902(4), c = 9.743(6) Å, β = 99.20(5), Z = 2; compound 3 in the monoclinic space group {P2 1}/{c}, a = 16.500(6), b = 5.819(3), c = 10.120(4) Å, β = 91.41(3), Z = 4; compound 4 in the monoclinic space group {P2 1}/{c}, a = 12.041(3), b = 6.1190(10), c = 17.259(4) Å, β = 101.85(2), Z = 4. The five-membered ring systems of all the compounds are slightly twisted out-of-plane, that of compound 4 being the most puckered. The CCl 3 group is trans to the second CCl 3 group in 1, to the CH 3 group in 2 and to the CH 2COOH group in 3. The two CH 2COOH groups in 4 are disposed axially with respect to the ring. Dipole moment and Kerr constant data for D-lactic acid chloralide suggest a structure in solution which is consistent with the X-ray results. The IR spectra of 2, 3 and 4 are discussed in relation to the structures of these compounds.

Dinotefuran-induced morphophysiological changes in the ovaries and midgut of semi-engorged females Rhipicephalus sanguineus Latreille, 1806 (Acari: Ixodidae) ticks.

PubMed

de Oliveira, Patrícia Rosa; Remédio, Rafael Neodini; Bechara, Gervásio Henrique; Anholeto, Luis Adriano; Mathias, Maria Izabel Camargo

2016-02-01

The present study demonstrated the effects of dinotefuran (active compound of the Protetor Pet® acaricide) in germ cells and the digestive processes of semi-engorged females of R. sanguineus exposed to different concentrations of the chemical. For this purpose, 120 semi-engorged females were divided into four treatment groups with 30 individuals each: group I or control (distilled water), group II (5000 ppm), group III (6250 ppm), and group IV (8334 ppm of dinotefuran). All ticks were immersed in different concentrations of dinotefuran or in distilled water for 5 min and then were dried and stored in biological oxygen demand (BOD) incubator for 7 days. The results show the action of this compound, exhibiting morphohistologic and histochemical changes in the oocytes and the midgut cells of individuals of different groups, which were compared with those of group I (control). The alterations occurred mainly in relation to the size of the germ cells and yolk granules; presence, quantity, size, and location of vacuoles found in the cytoplasm of these germ cells; the damage occurred in the generative cells of the midgut; the size of the digestive cells; the quantity of blood elements captured, accumulated digestive wastes and digestive vacuoles found in the cytoplasm of the digestive cells of the midgut, as well as the amount and distribution of proteins, polysaccharides, lipids of all cells in both organs. So, it has demonstrated the effectiveness of dinotefuran in the reduction of fertility and digestive processes of semi-engorged females of R. sanguineus, data that points the possibility of employing this chemical to control these ectoparasites.

Angelica sinensis (Oliv.) Diels: Influence of Value Chain on Quality Criteria and Marker Compounds Ferulic Acid and Z-Ligustilide.

PubMed

Giacomelli, Nino; Yongping, Yang; Huber, Franz K; Ankli, Anita; Weckerle, Caroline S

2017-03-14

Background: Dang gui (Apiaceae; Angelica sinensis radix) is among the most often used Chinese medicinal plants. However, hardly anything is known about its value chain and its influence on the main marker compounds of the drug. The aim of this study is to investigate the value chain of dang gui in Gansu and Yunnan, and the analysis of the marker compounds ferulic acid and Z-ligustilide concentration in relation to quality criteria such as the production area and size of the roots. Methods: During six months of field research in China, semi-structured interviews with various stakeholders of the value chain were undertaken and plant material was collected. High-performance thin layer chromatography (HPTLC) was used for semi-quantitative analysis of ferulic acid and Z-ligustilide. Results: Small-scale household cultivation prevails and in Gansu-in contrast to Yunnan-the cultivation of dang gui is often the main income source of farmers. Farmers and dealers use size and odor of the root as main quality criteria. For Chinese medicine doctors, Gansu as the production area is the main criterion. Higher amounts of ferulic acid in plant material from Yunnan compared to Gansu were found. Additionally, a negative relation of root length with both ferulic acid and Z-ligustilide as well as head diameter with ferulic acid were found. Conclusions: HPTLC is a valid method for semi-quantitative analysis of the marker compounds of dang gui . However, the two main marker compounds cannot explain why size and smell of the root or production area are seen as quality criteria. This hints at the inherent difficulty to correlate quality notions of medicinal plants with specific chemical compounds. With respect to this, more attention should be paid to quality in terms of cultivation and processing techniques.

Arylglycerol-γ-Formyl Ester as an Aromatic Ring Cleavage Product of Nonphenolic β-O-4 Lignin Substructure Model Compounds Degraded by Coriolus versicolor†

PubMed Central

Kawai, Shingo; Umezawa, Toshiaki; Higuchi, Takayoshi

1985-01-01

4-Ethoxy-3-methoxyphenylglycerol-γ-formyl ester (compound IV) was identified as a degradation product of both 4-ethoxy-3-methoxyphenylglycerol-β-syringaldehyde ether (compound I) and 4-ethoxy-3-methoxyphenylglycerol-β-2,6-dimethoxyphenyl ether (compound II) by a ligninolytic culture of Coriolus versicolor. An isotopic experiment with a 13C-labeled compound (compound II′) indicated that the formyl group of compound IV was derived from the β-phenoxyl group of β-O-4 dimer as an aromatic ring cleavage fragment. However, compound IV was not formed from 4-ethoxy-3-methoxyphenylglycerol-β-guaiacyl ether (compound III). γ-Formyl arylglycerol (compound IV) could be a precursor of 4-ethoxy-3-methoxyphenylglycerol (compound VI), because 3-(4-ethoxy-3-methoxyphenyl)-1-formyloxy propane (compound VII) was cleaved to give 3-(4-ethoxy-3-methoxyphenyl)-1-propanol (compound VIII) by C. versicolor. 4-Ethoxy-3-methoxyphenylglycerol-β,γ-cyclic carbonate (compound V), previously found as a degradation product of compound III by Phanerochaete chrysosporium (T. Umezawa, and T. Higuchi, FEBS Lett., 25:123-126, 1985), was also identified from the cultures with compound I, II, and III and degraded to give the arylglycerol (compound VI). An isotopic experiment with 13C-labeled compounds II′ and III′ indicated that the carbonate carbon of compound V was derived from the β-phenoxyl groups of β-O-4 substructure. PMID:16346950

Flavonoid Constituents of Phlomis (Lamiaceae) Species Using Liquid Chromatography Mass Spectrometry.

PubMed

Aghakhani, Fatemeh; Kharazian, Navaz; Lori Gooini, Zahra

2018-03-01

Phlomis is one of the medicinal genera of Lamiaceae. This genus has unique medicinal properties. Consequently, appropriate methods need to be described for the identification of the chemical compounds. A liquid chromatography tandem mass spectrometry (LC-MS/MS) technique on a triple quadrupole mass spectrometer (TQMS) was used for separation and identification of leaf flavonoid compounds for seven Phlomis species including Phlomis kurdia, Ph. aucheri, Ph. olivieri, Ph. bruguieri, Ph. persica, Ph. anisodonta and Ph. elliptica. The flavonoid solution of air-dried leaves (10.5 g) was extracted using 85% methanol. The chromatogram was treated with three systems: methanol-water, chloroform-methanol and acetic acid. The extracts were analysed using LC-MS/MS. The MS 2 detection was performed under negative mode electrospray ionisation (ESI). The identification of constituents was based on authentic references used in the identification process. A total of 35 chemical compounds were detected from which 32 were identified as flavonoids through comparison with published literature and reference standards. These compounds were distributed in four flavonoid classes. Flavones (12), flavonols (11), flavanones (8) and flavane (1) were the main groups appearing in almost all of the studied samples. The flavonoids such as naringenin, chrysoeriol, eriodictyol, dimethoxyflavanone, apigenin, luteolin, kaempferol and rhamnetin were in high proportions. Moreover, 22 flavonoid compounds were first reported in this study for Phlomis species. The fragmentation patterns of the compounds during collision induced dissociation (CID) clarified information of the compounds analysed. The detailed flavonoid compositions of Phlomis species provide the appropriate context from phytochemical and phytotherapeutics points of view. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Simple quantification of phenolic compounds present in the minor fraction of virgin olive oil by LC-DAD-FLD.

PubMed

Godoy-Caballero, M P; Acedo-Valenzuela, M I; Galeano-Díaz, T

2012-11-15

This paper presents the results of the study on the extraction, identification and quantification of a group of important phenolic compounds in virgin olive oil (VOO) samples, obtained from olives of various varieties, by liquid chromatography coupled to UV-vis and fluorescence detection. Sixteen phenolic compounds belonging to different families have been identified and quantified spending a total time of 25 min. The linearity was examined by establishing the external standard calibration curves. Four order linear ranges and limits of detection ranging from 0.02 to 0.6 μg mL(-1) and 0.006 to 0.3 μg mL(-1) were achieved using UV-vis and fluorescence detection, respectively. Regarding the real samples, for the determination of the phenolic compounds in higher concentrations (hydroxytyrosol and tyrosol) a simple liquid-liquid extraction with ethanol was used to make the sample compatible with the mobile phase. Recovery values close to 100% were obtained. However, a previous solid phase extraction with Diol cartridges was necessary to concentrate and separate the minor phenolic compounds of the main interferences. The parameters affecting this step were carefully optimized and, after that, recoveries near 80-100% were obtained for the rest of the studied phenolic compounds. Also, the limits of detection were improved 15 times. Finally, the standard addition method was carried out for each of the analytes and no matrix effect was found, so the quantification of the 16 phenolic compounds from different monovarietal VOO was carried out by using the corresponding external standard calibration plot. Copyright © 2012 Elsevier B.V. All rights reserved.

Steroid-like compounds in Chinese medicines promote blood circulation via inhibition of Na+/K+-ATPase

PubMed Central

Chen, Ronald JY; Chung, Tse-yu; Li, Feng-yin; Yang, Wei-hung; Jinn, Tzyy-rong; Tzen, Jason TC

2010-01-01

Aim: To examine if steroid-like compounds found in many Chinese medicinal products conventionally used for the promotion of blood circulation may act as active components via the same molecular mechanism triggered by cardiac glycosides, such as ouabain. Methods: The inhibitory potency of ouabain and the identified steroid-like compounds on Na+/K+-ATPase activity was examined and compared. Molecular modeling was exhibited for the docking of these compounds to Na+/K+-ATPase. Results: All the examined steroid-like compounds displayed more or less inhibition on Na+/K+-ATPase, with bufalin (structurally almost equivalent to ouabain) exhibiting significantly higher inhibitory potency than the others. In the pentacyclic triterpenoids examined, ursolic acid and oleanolic acid were moderate inhibitors of Na+/K+-ATPase, and their inhibitory potency was comparable to that of ginsenoside Rh2. The relatively high inhibitory potency of ursolic acid or oleanolic acid was due to the formation of a hydrogen bond between its carboxyl group and the Ile322 residue in the deep cavity close to two K+ binding sites of Na+/K+-ATPase. Moreover, the drastic difference observed in the inhibitory potency of ouabain, bufalin, ginsenoside Rh2, and pentacyclic triterpenoids is ascribed mainly to the number of hydrogen bonds and partially to the strength of hydrophobic interaction between the compounds and residues around the deep cavity of Na+/K+-ATPase. Conclusion: Steroid-like compounds seem to contribute to therapeutic effects of many cardioactive Chinese medicinal products. Chinese herbs, such as Prunella vulgaris L, rich in ursolic acid, oleanolic acid and their glycoside derivatives may be adequate sources for cardiac therapy via effective inhibition on Na+/K+-ATPase. PMID:20523340

Rhenium(I) tricarbonyl compounds of bioactive thiosemicarbazones: Synthesis, characterization and activity against Trypanosoma cruzi.

PubMed

Rodríguez Arce, Esteban; Machado, Ignacio; Rodríguez, Belén; Lapier, Michel; Zúñiga, María Carolina; Maya, Juan Diego; Olea Azar, Claudio; Otero, Lucía; Gambino, Dinorah

2017-05-01

American Trypanosomiasis is a chronic infection discovered and described in 1909 by the Brazilian scientist Carlos Chagas. It is caused by the protozoan parasite Trypanosoma cruzi. Although it affects about 10million people in Latin America, the current chemotherapy is still inadequate. The discovery of new drugs is urgently needed. Our group is focused on the development of prospective metal-based drugs mainly based on bioactive ligands and pharmacologically interesting metal ions. In this work three new rhenium(I) tricarbonyl compounds fac-[Re I (CO) 3 Br(HL)] where HL=5-nitrofuryl containing thiosemicarbazones were synthesized and fully characterized in solution and in the solid state. The in vitro evaluation of the compounds on T. cruzi trypomastigotes (Dm28c strain) showed that the Re(I) compounds are 8 to 15 times more active than the reference drug Nifurtimox and show a 4 to 17 fold increase in activity in respect to the free (HL) ligands. Obtained compounds also show good selectivity indexes (IC 50 endothelial cells Ea.hy926 /IC 50 T. cruzi (Dm28c tripomastigotes) ). 1 H NMR and MS studies, performed with time, showed that the fac-[Re(CO) 3 Br(HL)] species convert into the dimers [Re 2 (CO) 6 (L) 2 ] in solution. Crystal structure of [Re I 2 (CO) 6 (L2) 2 ], the product of complexes' dimerization, was solved. Related to the mechanism of action, the studied compounds do not generate radical oxygen species in the parasite (as 5-nitrofuryl derived thiosemicarbazones do) probably due to the unfavorable nitro reduction potential of the generated dimeric species. On the contrary, the compounds produce a decrease of the oxygen consumption rate of the parasites, maybe inhibiting their mitochondrial respiration. Copyright © 2017 Elsevier Inc. All rights reserved.

Acquisition of Compound Words in Chinese-English Bilingual Children: Decomposition and Cross-Language Activation

ERIC Educational Resources Information Center

Cheng, Chenxi; Wang, Min; Perfetti, Charles A.

2011-01-01

This study investigated compound processing and cross-language activation in a group of Chinese-English bilingual children, and they were divided into four groups based on the language proficiency levels in their two languages. A lexical decision task was designed using compound words in both languages. The compound words in one language contained…

Investigating the potential role of persistent organic pollutants in Hawaiian green sea turtle fibropapillomatosis

USGS Publications Warehouse

Keller, Jennifer M.; Balazs, George H.; Nilsen, Frances; Rice, Marc; Work, Thierry M.; Jensen, Brenda A.

2014-01-01

It has been hypothesized for decades that environmental pollutants may contribute to green sea turtle fibropapillomatosis (FP), possibly through immunosuppression leading to greater susceptibility to the herpesvirus, the putative causative agent of this tumor-forming disease. To address this question, we measured concentrations of 164 persistent organic pollutants (POPs) and halogenated phenols in 53 Hawaiian green turtle (Chelonia mydas) plasma samples archived by the Biological and Environmental Monitoring and Archival of Sea Turtle Tissues (BEMAST) project at the National Institute of Standards and Technology Marine Environmental Specimen Bank. Four groups of turtles were examined: free-ranging turtles from Kiholo Bay (0% FP, Hawaii), Kailua Bay (low FP, 8%, Oahu), and Kapoho Bay (moderate FP, 38%, Hawaii) and severely tumored stranded turtles that required euthanasia (high FP, 100%, Main Hawaiian Islands). Four classes of POPs and seven halogenated phenols were detected in at least one of the turtles, and concentrations were low (often <200 pg/g wet mass). The presence of halogenated phenols in sea turtles is a novel discovery; their concentrations were higher than most man-made POPs, suggesting that the source of most of these compounds was likely natural (produced by the algal turtle diet) rather than metabolites of man-made POPs. None of the compounds measured increased in concentration with increasing prevalence of FP across the four groups of turtles, suggesting that these 164 compounds are not likely primary triggers for the onset of FP. However, the stranded, severely tumored, emaciated turtle group (n = 14) had the highest concentrations of POPs, which might suggest that mobilization of contaminants with lipids into the blood during late-stage weight loss could contribute to the progression of the disease. Taken together, these data suggest that POPs are not a major cofactor in causing the onset of FP.

Investigating the potential role of persistent organic pollutants in Hawaiian green sea turtle fibropapillomatosis.

PubMed

Keller, Jennifer M; Balazs, George H; Nilsen, Frances; Rice, Marc; Work, Thierry M; Jensen, Brenda A

2014-07-15

It has been hypothesized for decades that environmental pollutants may contribute to green sea turtle fibropapillomatosis (FP), possibly through immunosuppression leading to greater susceptibility to the herpesvirus, the putative causative agent of this tumor-forming disease. To address this question, we measured concentrations of 164 persistent organic pollutants (POPs) and halogenated phenols in 53 Hawaiian green turtle (Chelonia mydas) plasma samples archived by the Biological and Environmental Monitoring and Archival of Sea Turtle Tissues (BEMAST) project at the National Institute of Standards and Technology Marine Environmental Specimen Bank. Four groups of turtles were examined: free-ranging turtles from Kiholo Bay (0% FP, Hawaii), Kailua Bay (low FP, 8%, Oahu), and Kapoho Bay (moderate FP, 38%, Hawaii) and severely tumored stranded turtles that required euthanasia (high FP, 100%, Main Hawaiian Islands). Four classes of POPs and seven halogenated phenols were detected in at least one of the turtles, and concentrations were low (often <200 pg/g wet mass). The presence of halogenated phenols in sea turtles is a novel discovery; their concentrations were higher than most man-made POPs, suggesting that the source of most of these compounds was likely natural (produced by the algal turtle diet) rather than metabolites of man-made POPs. None of the compounds measured increased in concentration with increasing prevalence of FP across the four groups of turtles, suggesting that these 164 compounds are not likely primary triggers for the onset of FP. However, the stranded, severely tumored, emaciated turtle group (n=14) had the highest concentrations of POPs, which might suggest that mobilization of contaminants with lipids into the blood during late-stage weight loss could contribute to the progression of the disease. Taken together, these data suggest that POPs are not a major cofactor in causing the onset of FP.

Experimental and theoretical studies of the products of addition-elimination reactions between benzil dihydrazone and three isomeric chlorobenzaldehydes.

PubMed

Liu, Yun-Na; Cheng, Shuang-Shuang; Wang, Chao; Xing, Dian-Xiang; Liu, Yun; Tan, Xue-Jie

2015-07-01

A series of mono- and di-Schiff bases formed between benzil dihydrazone {BDH; systematic name: (1Z)-[(2E)-2-hydrazinylidene-1,2-diphenylethylidene]hydrazine} and three isomeric chlorobenzaldehydes were designed and synthesized to be used as model compounds to help to explain the reaction mechanisms for the formation of Schiff bases. These compounds are 1-(2-chlorobenzylidene)-2-{2-[2-(2-chlorobenzylidene)hydrazin-1-ylidene]-1,2-diphenylethylidene}hydrazine (BDHOCB), and the 3-chloro (BDHMCB) and 4-chloro (BDHPCB) analogues, all having the formula C28H20Cl2N4. Surprisingly, only di-Schiff bases were obtained; our attempts to push the reaction in favour of the mono-Schiff bases all failed. Density functional theory (DFT) calculations were performed to explain the trend in the experimental results. In the case of the systems studied, the type of Schiff base produced exhibits a clear dependence on the HOMO-LUMO energy gaps (ΔE(HOMO-LUMO)), i.e. the product is mainly governed by its stability. The compounds were characterized by single-crystal X-ray diffractometry, elemental analysis, melting point, (1)H NMR and (13)C NMR spectroscopy. The structural features of the three new Schiff bases are similar. For instance, they have the same chemical formula, all the molecules have a symmetrical double helix structure, with each Ph-C=N-N=C-Ph arm exhibiting an anti conformation, and their supramolecular interactions include intermolecular π-π and weak C-H...π stacking interactions. The crystal systems are different, however, viz. triclinic (space group P1¯) for BDHPCB, monoclinic (space group P2(1)/n) for BDHOCB and orthorhombic (space group Pnna) for BDHMCB.

Collaborative work on evaluation of ovarian toxicity. 13) Two- or four-week repeated dose studies and fertility study of PPAR alpha/gamma dual agonist in female rats.

PubMed

Sato, Norihiro; Uchida, Keisuke; Nakajima, Mikio; Watanabe, Atsushi; Kohira, Terutomo

2009-01-01

The main focus of this study was to determine the optimal dosing period in a repeated dose toxicity study based on toxic effects as assessed by ovarian morphological changes. To assess morphological and functional changes induced in the ovary by a peroxisome proliferator-activated receptor (PPAR) alpha/gamma dual agonist, the compound was administered to female rats at dose levels of 0, 4, 20, and 100 mg/kg/day in a repeated dose toxicity study for 2 or 4 weeks, and from 2 weeks prior to mating to Day 7 of pregnancy in a female fertility study. In the repeated dose toxicity study, an increase in atresia of large follicles, a decrease in corpora lutea, and an increase in stromal cells were observed in the treated groups. In addition, the granulosa cell exfoliations into antrum of large follicles and corpora lutea with retained oocyte are morphological characteristics induced by this compound, and they might be related with abnormal condition of ovulation. In the female fertility study, the pregnancy rate tended to decrease in the 100 mg/kg/day group. At necropsy, decreases in the number of corpora lutea, implantations and live embryos were noted in the 20 and 100 mg/kg/day group. No changes were observed in animals given 4 mg/kg/day. These findings indicated that histopathological changes in the ovary are important endpoints for evaluation of drugs inducing ovarian damage. In conclusion, a 2-week administration period is sufficient to detect ovarian toxicity of this test compound in the repeated dose toxicity study.

Electrodes including a polyphosphazene cyclomatrix, methods of forming the electrodes, and related electrochemical cells

DOEpatents

Gering, Kevin L; Stewart, Frederick F; Wilson, Aaron D; Stone, Mark L

2014-10-28

An electrode comprising a polyphosphazene cyclomatrix and particles within pores of the polyphosphazene cyclomatrix. The polyphosphazene cyclomatrix comprises a plurality of phosphazene compounds and a plurality of cross-linkages. Each phosphazene compound of the plurality of phosphazene compounds comprises a plurality of phosphorus-nitrogen units, and at least one pendant group bonded to each phosphorus atom of the plurality of phosphorus-nitrogen units. Each phosphorus-nitrogen unit is bonded to an adjacent phosphorus-nitrogen unit. Each cross-linkage of the plurality of cross-linkages bonds at least one pendant group of one phosphazene compound of the plurality of phosphazene compounds with the at least one pendant group of another phosphazene compound of the plurality of phosphazene compounds. A method of forming a negative electrode and an electrochemical cell are also described.

Urbanization gradient of selected pharmaceuticals in surface water at a watershed scale.

PubMed

Hong, Bing; Lin, Qiaoying; Yu, Shen; Chen, Yongshan; Chen, Yuemin; Chiang, Penchi

2018-04-06

Ubiquitous detection of pharmaceuticals in the aquatic environment around the world raises a great public concern. Aquatic residuals of pharmaceuticals have been assumed to relate to land use patterns and various human activities within a catchment or watershed. This study generated a gradient of human activity in the Jiulong River watershed, southeastern China by urban land use percentage in 20 research subwatersheds. Thirty-three compounds from three-category pharmaceuticals [26 compounds of 5 antibiotic groups, 6 compounds of non-steroidal anti-inflammatory drugs (NSAIDs), and 1 compound of respiratory system drugs (RSDs)] were quantified in stream water before the research subwatershed confluences with two sampling events in dry and wet seasons. In total, 27 out of the 33 pharmaceutical compounds of interest were found in stream waters. Seasonality of instream pharmaceuticals was observed, with less compounds and lower concentrations in the wet season sampling event than in the dry season one. Urban land use in the research subwatershed was identified as the main factor influencing in stream pharmaceutical concentrations and composition regardless of season. Rural land uses contributed a mixture of human and veterinary pharmaceuticals possibly from agricultural application of manure and sewage sludge and aquaculture in the research subwatersheds. Erythromycin in both sampling events showed medium to high risks to aquatic organisms. Results of this study suggest that urban pharmaceutical management, such as a strict prescription regulations and high-efficient removal of pharmaceuticals in wastewater treatment, is critical in reducing aquatic pharmaceutical loads. Copyright © 2018 Elsevier B.V. All rights reserved.

Survey of conformational isomerism in (E)-2-[(4-bromophenylimino)methyl]-5-(diethylamino)phenol compound from structural and thermochemical points of view.

PubMed

Albayrak, Çiğdem; Kaştaş, Gökhan; Odabaşoğlu, Mustafa; Frank, René

2012-09-01

In this study, (E)-2-[(4-bromophenylimino)methyl]-5-(diethylamino)phenol compound was investigated by mainly focusing on conformational isomerism. For this purpose, molecular structure and spectroscopic properties of the compound were experimentally characterized by X-ray diffraction, FT-IR and UV-Vis spectroscopic techniques, and computationally by DFT method. The X-ray diffraction analysis of the compound shows the formation of two conformers (anti and eclipsed) related to the ethyl groups of the compound. The two conformers are connected to each other by non-covalent C-H⋯Br and C-H⋯π interactions. The combination of these interactions is resulted in fused R(2)(2)(10) and R(2)(4)(20) synthons which are responsible for the tape structure of crystal packing arrangement. The X-ray diffraction and FT-IR analyses also reveal the existence of enol form in the solid state. From thermochemical point of view, the computational investigation of isomerism includes three studies: the calculation of (a) the rate constants for transmission from anti or eclipsed conformations to transition state by using Eyring equation, (b) the activation energy needed for isomerism by using Arrhenius equation, (c) the equilibrium constant from anti conformer to eclipsed conformer by using the equation including the change in Gibbs free energy. The dependence of tautomerism on solvent types was studied on the basis of UV-Vis spectra recorded in different organic solvents. The results showed that the compound exists in enol form in all solvents except ethyl alcohol. Copyright © 2012 Elsevier B.V. All rights reserved.

Therapeutic effect of the compound Danshen dripping pill combined with laser acupoint irradiation on early diabetic retinopathy

NASA Astrophysics Data System (ADS)

Liu, Hui-Hui; Xiong, Guo-Xin; Zhang, Li-Ping

2017-06-01

To investigate the therapeutic effect of the compound Danshen dripping pill combined with laser acupoint irradiation on early diabetic retinopathy, 19 patients with early diabetic retinopathy were randomly divided into a treatment group and a control group. The TaiYang, YangBai, YuYao and ZanZhu acupoints of patients in the treatment group were irradiated with a semiconductor laser combined with the oral compound Danshen dropping pills, while those in the control group only used the oral compound Danshen dropping pills. The indicators of vision, mean defect of light sensitivity in the visual field, renal function and fasting blood glucose, were examined to evaluate the efficacy. After treatment, the above indicators of patients in the two groups were significantly improved and there was a significant difference between the two groups. This showed that the compound Danshen dripping pills combined with the laser acupoint irradiation can improve the ischemic and anoxic state of early diabetic retinopathy and improve the visual field.

Removal of organic contaminants by RO and NF membranes

NASA Technical Reports Server (NTRS)

Yoon, Yeomin; Lueptow, Richard M.

2005-01-01

Rejection characteristics of organic and inorganic compounds were examined for six reverse osmosis (RO) membranes and two nanofiltration (NF) membranes that are commercially available. A batch stirred-cell was employed to determine the membrane flux and the solute rejection for solutions at various concentrations and different pH conditions. The results show that for ionic solutes the degree of separation is influenced mainly by electrostatic exclusion, while for organic solutes the removal depends mainly upon the solute radius and molecular structure. In order to provide a better understanding of rejection mechanisms for the RO and NF membranes, the ratio of solute radius (r(i,s)) to effective membrane pore radius (r(p)) was employed to compare rejections. An empirical relation for the dependence of the rejection of organic compounds on the ratio r(i,s)/r(p) is presented. The rejection for organic compounds is over 75% when r(i,s)/r(p) is greater than 0.8. In addition, the rejection of organic compounds is examined using the extended Nernst-Planck equation coupled with a steric hindrance model. The transport of organic solutes is controlled mainly by diffusion for the compounds that have a high r(i,s)/r(p) ratio, while convection is dominant for compounds that have a small r(i,s)/r(p) ratio. c2005 Elsevier B.V. All rights reserved.

Specific reaction of alpha,beta-unsaturated carbonyl compounds such as 6-shogaol with sulfhydryl groups in tubulin leading to microtubule damage.

PubMed

Ishiguro, Kazuhiro; Ando, Takafumi; Watanabe, Osamu; Goto, Hidemi

2008-10-15

6-Shogaol and 6-gingerol are ginger components with similar chemical structures. However, while 6-shogaol damages microtubules, 6-gingerol does not. We have investigated the molecular mechanism of 6-shogaol-induced microtubule damage and found that the action of 6-shogaol results from the structure of alpha,beta-unsaturated carbonyl compounds. alpha,beta-Unsaturated carbonyl compounds such as 6-shogaol react with sulfhydryl groups of cysteine residues in tubulin, and impair tubulin polymerization. The reaction with sulfhydryl groups depends on the chain length of alpha,beta-unsaturated carbonyl compounds. In addition, alpha,beta-unsaturated carbonyl compounds are more reactive with sulfhydryl groups in tubulin than in 2-mercaptoethanol, dithiothreitol, glutathione and papain, a cysteine protease.

Intermolecular interactions in the solid state structures of neutral and N-protonated 5-alkoxymethyl-8-hydroxyquinolines

NASA Astrophysics Data System (ADS)

Schulze, Mathias M.; Böhme, Uwe; Schwarzer, Anke; Weber, Edwin

2017-04-01

A series of five different alkoxymethyl substituted derivatives of 8-hydroxyquinoline was synthesised both in protonated (1a-1e) and neutral (2a-2e) form. The alkoxymethyl groups are MeO (1a, 2a), EtO (1b, 2b), n-PrO (1c, 2c), iso-PrO (1d, 2d), n-BuO (1e, 2e). The compounds were characterised by single crystal X-ray diffraction and spectroscopic methods. Hirshfeld surface analysis was performed to analyse the crystal packing quantitatively. Topological analysis of the electron density distribution delivers information about the strength of the hydrogen bonds. The overall results reveal a main difference between the charged (1a-1d) and uncharged (2a-2e) compounds in the orientation of the hydroxyl group resulting in a different cyclic dimer formation. In both cases the structures are dominated by hydrogen bonding (1a-1d: Osbnd H⋯Cl, Nsbnd H⋯Cl and 2a-2e: Osbnd H⋯N). Furthermore, all crystal structures show π involved interactions though taking only a minor part in the packing of the molecules.

Reverse screening methods to search for the protein targets of chemopreventive compounds

NASA Astrophysics Data System (ADS)

Huang, Hongbin; Zhang, Guigui; Zhou, Yuquan; Lin, Chenru; Chen, Suling; Lin, Yutong; Mai, Shangkang; Huang, Zunnan

2018-05-01

This article is a systematic review of reverse screening methods used to search for the protein targets of chemopreventive compounds or drugs. Typical chemopreventive compounds include components of traditional Chinese medicine, natural compounds and Food and Drug Administration (FDA)-approved drugs. Such compounds are somewhat selective but are predisposed to bind multiple protein targets distributed throughout diverse signaling pathways in human cells. In contrast to conventional virtual screening, which identifies the ligands of a targeted protein from a compound database, reverse screening is used to identify the potential targets or unintended targets of a given compound from a large number of receptors by examining their known ligands or crystal structures. This method, also known as in silico or computational target fishing, is highly valuable for discovering the target receptors of query molecules from terrestrial or marine natural products, exploring the molecular mechanisms of chemopreventive compounds, finding alternative indications of existing drugs by drug repositioning, and detecting adverse drug reactions and drug toxicity. Reverse screening can be divided into three major groups: shape screening, pharmacophore screening and reverse docking. Several large software packages, such as Schrödinger and Discovery Studio; typical software/network services such as ChemMapper, PharmMapper, idTarget and INVDOCK; and practical databases of known target ligands and receptor crystal structures, such as ChEMBL, BindingDB and the Protein Data Bank (PDB), are available for use in these computational methods. Different programs, online services and databases have different applications and constraints. Here, we conducted a systematic analysis and multilevel classification of the computational programs, online services and compound libraries available for shape screening, pharmacophore screening and reverse docking to enable non-specialist users to quickly learn and grasp the types of calculations used in protein target fishing. In addition, we review the main features of these methods, programs and databases and provide a variety of examples illustrating the application of one or a combination of reverse screening methods for accurate target prediction.

Flavonoids: hemisynthesis, reactivity, characterization and free radical scavenging activity.

PubMed

Es-Safi, Nour-Eddine; Ghidouche, Souhila; Ducrot, Paul Henri

2007-09-26

Phenolic compounds form one of the main classes of secondary metabolites. They display a large range of structures and they are responsible for the major organoleptic characteristics of plant-derived-foods and beverages, particularly color and taste properties and they also contribute to the nutritional qualities of fruits and vegetables. Phenolic compounds are also highly unstable compounds which undergo numerous enzymatic and chemical reactions during postharvest food storage and processing thus adding to the complexity of plant polyphenol composition. Among these compounds flavonoids constitute one of the most ubiquitous groups of all plant phenolics. Owing to their importance in food organoleptic properties and in human health, a better understanding of their structures, their reactivity and chemical properties in addition to the mechanisms generating them appears essential to predict and control food quality. The purpose of this work is an overview of our findings concerning the hemisynthesis, the reactivity and the enzymatic oxidation of some flavonoids and shed light on the mechanisms involved in some of these processes and the structures of the resulting products. The free radical scavenging activity of some of the synthesized compounds is also presented and a structure-activity relationship is discussed. The first part of this review concerns the synthesis and structural characterization of modified monomeric flavanols. The use of these compounds as precursor for the preparation of natural and modified dimeric procyanidin derivatives was then explored through different coupling reactions. The full characterization of the synthesized compounds was achieved by concerted use of NMR and ESI-MS techniques. The free radical scavenging activity of some of the synthesized compounds was investigated. The second part of this review concerns the enzymatic oxidation of several flavonols by Trametes versicolor laccase. Most of the major oxidation products have been isolated as pure compounds and their structures unambiguously established through spectroscopic methods. Correlation between the structure of the oxidation product and the substitution pattern of the starting materials allows mechanistic features of this transformation to be elucidated.

Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds.

PubMed

Huang, Hongbin; Zhang, Guigui; Zhou, Yuquan; Lin, Chenru; Chen, Suling; Lin, Yutong; Mai, Shangkang; Huang, Zunnan

2018-01-01

This article is a systematic review of reverse screening methods used to search for the protein targets of chemopreventive compounds or drugs. Typical chemopreventive compounds include components of traditional Chinese medicine, natural compounds and Food and Drug Administration (FDA)-approved drugs. Such compounds are somewhat selective but are predisposed to bind multiple protein targets distributed throughout diverse signaling pathways in human cells. In contrast to conventional virtual screening, which identifies the ligands of a targeted protein from a compound database, reverse screening is used to identify the potential targets or unintended targets of a given compound from a large number of receptors by examining their known ligands or crystal structures. This method, also known as in silico or computational target fishing, is highly valuable for discovering the target receptors of query molecules from terrestrial or marine natural products, exploring the molecular mechanisms of chemopreventive compounds, finding alternative indications of existing drugs by drug repositioning, and detecting adverse drug reactions and drug toxicity. Reverse screening can be divided into three major groups: shape screening, pharmacophore screening and reverse docking. Several large software packages, such as Schrödinger and Discovery Studio; typical software/network services such as ChemMapper, PharmMapper, idTarget, and INVDOCK; and practical databases of known target ligands and receptor crystal structures, such as ChEMBL, BindingDB, and the Protein Data Bank (PDB), are available for use in these computational methods. Different programs, online services and databases have different applications and constraints. Here, we conducted a systematic analysis and multilevel classification of the computational programs, online services and compound libraries available for shape screening, pharmacophore screening and reverse docking to enable non-specialist users to quickly learn and grasp the types of calculations used in protein target fishing. In addition, we review the main features of these methods, programs and databases and provide a variety of examples illustrating the application of one or a combination of reverse screening methods for accurate target prediction.

Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds

PubMed Central

Huang, Hongbin; Zhang, Guigui; Zhou, Yuquan; Lin, Chenru; Chen, Suling; Lin, Yutong; Mai, Shangkang; Huang, Zunnan

2018-01-01

This article is a systematic review of reverse screening methods used to search for the protein targets of chemopreventive compounds or drugs. Typical chemopreventive compounds include components of traditional Chinese medicine, natural compounds and Food and Drug Administration (FDA)-approved drugs. Such compounds are somewhat selective but are predisposed to bind multiple protein targets distributed throughout diverse signaling pathways in human cells. In contrast to conventional virtual screening, which identifies the ligands of a targeted protein from a compound database, reverse screening is used to identify the potential targets or unintended targets of a given compound from a large number of receptors by examining their known ligands or crystal structures. This method, also known as in silico or computational target fishing, is highly valuable for discovering the target receptors of query molecules from terrestrial or marine natural products, exploring the molecular mechanisms of chemopreventive compounds, finding alternative indications of existing drugs by drug repositioning, and detecting adverse drug reactions and drug toxicity. Reverse screening can be divided into three major groups: shape screening, pharmacophore screening and reverse docking. Several large software packages, such as Schrödinger and Discovery Studio; typical software/network services such as ChemMapper, PharmMapper, idTarget, and INVDOCK; and practical databases of known target ligands and receptor crystal structures, such as ChEMBL, BindingDB, and the Protein Data Bank (PDB), are available for use in these computational methods. Different programs, online services and databases have different applications and constraints. Here, we conducted a systematic analysis and multilevel classification of the computational programs, online services and compound libraries available for shape screening, pharmacophore screening and reverse docking to enable non-specialist users to quickly learn and grasp the types of calculations used in protein target fishing. In addition, we review the main features of these methods, programs and databases and provide a variety of examples illustrating the application of one or a combination of reverse screening methods for accurate target prediction. PMID:29868550

[Changes of structures of anterior chamber angle in rabbit chronic high intraocular pressure model].

PubMed

Lei, Xun-wen; Wei, Ping; Li, Xiao-lin; Yang, Kan; Lei, Jian-zhen

2009-10-01

To observe the anterior chamber angle changes occurred in compound Carbomer-induced chronic high intraocular pressure (IOP) model in rabbit eyes. It was an experimental study. Thirty two rabbits were randomly divided into eight groups. Compound Carbomer (0.3%, 0.3 ml) was injected into the left anterior chamber. A group of rabbits were randomly killed after 1, 2, 3, 4, 6, 8, 10 and 12 weeks. The anterior chamber of the rabbit eye specimens was observed. IOP increased slowly following the application of the drug, high IOP lasted for 3 months. The drug-induced changes of anterior chamber angle consisted of early inflammatory response and late fibrous changes. Inflammatory response occurred in early stage and reduced or disappeared after 3 weeks. Fibrous degeneration and adhesion obstruction occurred in the anterior chamber angle after 4 weeks. Under the electron microscope, the trabecular was expanded and deformed, with hyperplasia of collagen and elastic fibers. Endothelial cells were separated from the trabecular, and showed the morphology of lymphocytes, with the function similar to the macrophages. Phagocytized Carbomer particles were transported through the vacuoles of Schlemm's canal endothelial cells. Large vacuoles gradually reduced. Excessive Carbomer particles were accumulated in the endothelial cells and obstructed the Schlemm's canal. This induced the fibrous proliferation and the destruction of anterior chamber angle structures. The obstruction of aqueous humor outflow induced by compound Carbomer in rabbit high IOP model is caused mainly by the changes in trabecular endothelial cells.

The pyrolytic degradation of wood-derived lignin from pulping process.

PubMed

Shen, D K; Gu, S; Luo, K H; Wang, S R; Fang, M X

2010-08-01

Lignin is a key component in the biomass with a complex polymeric structure of the phenyl-C(3) alkyl units. The kraft lignin from the wood pulping process is tested in TG-FTIR and Py-GC-MS. The samples are pyrolyzed in TGA coupled with FTIR from 30 to 900 degrees C at the heating rate of 20 and 40K/min. The evolution of phenolic compounds in the initial pyrolysis stage of lignin is determined by FTIR, while the second stage is mainly attributed to the production of the low molecular weight species. A bench-scale fast pyrolysis unit is employed to investigate the effect of temperature on the product yield and composition. It is found that the guaiacol-type and syringol-type compounds as the primary products of lignin pyrolysis are predominant in bio-oil, acting as the significant precursors for the formation of the derivatives such as the phenol-, cresol- and catechol-types. A series of free-radical chain-reactions, concerning the cracking of different side-chain structures and the methoxy groups on aromatic ring, are proposed to demonstrate the formation pathways for the typical compounds in bio-oil by closely relating lignin structure to the pyrolytic mechanisms. The methoxy group (-OCH(3)) is suggested to work as an important source for the formation of the small volatile species (CO, CO(2) and CH(4)) through the relevant free radical coupling reactions. (c) 2010 Elsevier Ltd. All rights reserved.

Characterisation of nano- and micron-sized airborne and collected subway particles, a multi-analytical approach.

PubMed

Midander, Klara; Elihn, Karine; Wallén, Anna; Belova, Lyuba; Karlsson, Anna-Karin Borg; Wallinder, Inger Odnevall

2012-06-15

Continuous daily measurements of airborne particles were conducted during specific periods at an underground platform within the subway system of the city center of Stockholm, Sweden. Main emphasis was placed on number concentration, particle size distribution, soot content (analyzed as elemental and black carbon) and surface area concentration. Conventional measurements of mass concentrations were conducted in parallel as well as analysis of particle morphology, bulk- and surface composition. In addition, the presence of volatile and semi volatile organic compounds within freshly collected particle fractions of PM(10) and PM(2.5) were investigated and grouped according to functional groups. Similar periodic measurements were conducted at street level for comparison. The investigation clearly demonstrates a large dominance in number concentration of airborne nano-sized particles compared to coarse particles in the subway. Out of a mean particle number concentration of 12000 particles/cm(3) (7500 to 20000 particles/cm(3)), only 190 particles/cm(3) were larger than 250 nm. Soot particles from diesel exhaust, and metal-containing particles, primarily iron, were observed in the subway aerosol. Unique measurements on freshly collected subway particle size fractions of PM(10) and PM(2.5) identified several volatile and semi-volatile organic compounds, the presence of carcinogenic aromatic compounds and traces of flame retardants. This interdisciplinary and multi-analytical investigation aims to provide an improved understanding of reported adverse health effects induced by subway aerosols. Copyright © 2012 Elsevier B.V. All rights reserved.

Transfer of bioactive compounds from pasture to meat in organic free-range chickens.

PubMed

Dal Bosco, A; Mugnai, C; Mattioli, S; Rosati, A; Ruggeri, S; Ranucci, D; Castellini, C

2016-10-01

The aim of this study was to analyze the transfer of bioactive compounds from the pasture to the body and meat of organic free-range chickens and to verify the effect of these compounds on the oxidative processes of the meat. Starting at 21 d of age, 100 male naked-neck birds were divided into two homogeneous groups: an indoor group (0.12 m(2)/bird) and an outdoor group (0.12 m(2)/bird indoor and 10 m(2)/bird of forage paddock). At slaughter (81 d of age), blood samples were collected, and the carcasses were stored for 24 h at 4°C (20 birds/group). The grass samples had higher values of carotenoids, tocopherols, and flavonoids respect to standard feed (based on dry matter comparison). The polyunsaturated fatty acid ( PUFA: ) content was also greater in grass, especially the n-3 series (so named because its first double bond occurs after the third carbon atom counting from the methyl at the end of the molecule). The antioxidant profile of the grass improved the antioxidant status of the crop and gizzard contents in the outdoor chickens. The higher antioxidant intake resulted in a higher plasma concentration of antioxidants in outdoor birds; thiobarbituric acid reactive substances ( TBARS: ) and the antioxidant capacity of the plasma were also better in the outdoor than the indoor group. The meat of the outdoor birds had higher levels of antioxidants, mainly due to the higher amount of tocopherols and tocotrienols. Despite the higher antioxidant protection in the drumstick of the outdoor group, the TBARs value was greater, probably due to the kinetic activity of birds, the higher percentage of PUFAs, and the peroxidability index. In conclusion, grazing improved the nutritional value of the meat (PUFA n-3 and the ratio between n-6 and n-3 PUFA) with a minor negative effect on the oxidative stability. Suitable strategies to reduce such negative effects (e.g., reduction of kinetic activity in the last days of rearing) should be studied. © 2016 Poultry Science Association Inc.

[Ibogaine - structure, influence on human body, clinical relevance].

PubMed

Zdrojewicz, Zygmunt; Kuszczak, Bartłomiej; Olszak, Natalia

2016-07-29

Ibogaine is a natural chemical compound, which belongs to the indole alkaloid family. It can be naturally found within the root bark of african plant Tabernanthe iboga. Ibogaine plays a significant role among tribal cultures. Ibogaine, in small amount, causes reduction of hunger, thirst and exhaustion. In bigger amount, however, it can cause intensive visions. Other effects include reduction or complete disappearance of absitnence symptoms visible in people addicted to the nicotine, alcohol, methamphetamine, cocaine or opioids, what has been scientifically proven after the tests on animals and small groups of people. After oral application, 80% of ibogaine is subjected to the Odemethylation into noribogaine; main catalyzing enzyme is cytochrome CYP2D6. Research suggests, that ibogaine acts in many places within central nervous system. NMDA receptors seem to play main role in its anti-addiction properties. It is important to mention the side effects of the compound, which are cardiotoxicity and neurotoxicity, what makes it harder to use its beneficial properties. Because of this, Ibogaine is included among the dangerous substance. However, there are a few clinics in the world which specializes in the use of the compound in order to interrupt the sypmtoms acute opioid withdrawal syndrome as well as a substance benficial in curing other addictions. There is more hope with synthetic derivatives of ibogaine, which although are less toxic still keep their anti-addiction properties. The aim is to collect the available knowledge related to the structure and effects on human body of alkaloid Tabernanthe iboga and consider the possibility of commercial medical use. © 2016 MEDPRESS.

Chemical composition and allelopathic potential of essential oils obtained from Acacia cyanophylla Lindl. Cultivated in Tunisia.

PubMed

El Ayeb-Zakhama, Asma; Sakka-Rouis, Lamia; Bergaoui, Afifa; Flamini, Guido; Ben Jannet, Hichem; Harzallah-Skhiri, Fethia

2015-04-01

Acacia cyanophylla Lindl. (Fabaceae), synonym Acacia saligna (Labill.) H. L.Wendl., native to West Australia and naturalized in North Africa and South Europe, was introduced in Tunisia for rangeland rehabilitation, particularly in the semiarid zones. In addition, this evergreen tree represents a potential forage resource, particularly during periods of drought. A. cyanophylla is abundant in Tunisia and some other Mediterranean countries. The chemical composition of the essential oils obtained by hydrodistillation from different plant parts, viz., roots, stems, phyllodes, flowers, and pods (fully mature fruits without seeds), was characterized for the first time here. According to GC-FID and GC/MS analyses, the principal compound in the phyllode and flower oils was dodecanoic acid (4), representing 22.8 and 66.5% of the total oil, respectively. Phenylethyl salicylate (8; 34.9%), heptyl valerate (3; 17.3%), and nonadecane (36%) were the main compounds in the root, stem, and pod oils, respectively. The phyllode and flower oils were very similar, containing almost the same compounds. Nevertheless, the phyllode oil differed from the flower oil for its higher contents of hexahydrofarnesyl acetone (6), linalool (1), pentadecanal, α-terpineol, and benzyl benzoate (5) and its lower content of 4. Principal component and hierarchical cluster analyses separated the five essential oils into four groups, each characterized by its main constituents. Furthermore, the allelopathic activity of each oil was evaluated using lettuce (Lactuca sativa L.) as a plant model. The phyllode, flower, and pod oils exhibited a strong allelopathic activity against lettuce. Copyright © 2015 Verlag Helvetica Chimica Acta AG, Zürich.

[Flame retardants--use and hazards for human].

PubMed

Góralczyk, Katarzyna; Struciński, Paweł; Czaja, Katarzyna; Hernik, Agnieszka; Ludwicki, Jan K

2002-01-01

Flame retardants (FRs) are chemicals which added to materials during or after manufacture, inhibit or even suppress the combustion process due to their thermal stability. Large quantities of FRs are added to the plastic material (resins) in variety of electrical and electronic appliances including television and computer casing. The other uses of these compounds include production of building materials, upholstered furniture, textiles, wall covering, carpets, hydraulic fluids as well as vehicles and aircraft. Taking into account the chemical structure, there are five main groups of FRs: brominated, chlorinated, phosphorous-containing, nitrogen-containing (i.e. melamines) and inorganic compounds. Halogenated compounds, especially polybrominated diphenyl ethers (PBDEs), a class of brominated flame retardants, due to their lipophilic characteristics and persistence have become ubiquitous environmental contaminants. There are indications that PBDEs may affect hormone function acting as endocrine disruption and may be toxic for developing brain. These compounds have been associated with non-Hodgkin's lymphoma in humans, a variety of cancers in rodents and disruption of thyroid hormones balance. Similarly to other persistent halogenated compounds they are also able to affect the xenobiotic metabolizing enzymes activity. PBDEs are now found as residues in sediments, wildlife and human (milk, serum adipose tissue) samples. The predominant congeners in environmental samples, including human specimens are two congeners: 47 and 99. Currently, the estimated daily intake of PBDEs by adult humans is equal 51 ng x day-1 while by breast-fed infants equals 110 ng x day-1.

Test for Non-Synergistic Interactions in Phytomedicine, Just as You Do for Isolated Compounds

PubMed Central

Patel, Areeba; Mondal, Amit

2018-01-01

Phytomedicine has often been used as “alternative therapy,” which in our opinion is unfortunate as it prevents its main actions being systematically studied, side effects explored, and toxicity tested, like all single-compound-based medicine. Our group is interested in finding which traditional or modern phytomedicines actually work and which are simply “working” through placebo, standardizing phytomedicine preparations, studying their toxicity, and finding active molecules in plants for modification and chemical synthesis as single compounds. Although fluctuation in efficacy due to seasonal and geographical variations in phytomedicine remains a concern, if well regulated, even plant extracts without isolated compounds can serve medicinal needs where single-compound options are currently not great. A potential concern with such phytomedicine is frequent mixing of ingredients in commercial formulations without test of synergism. Our study on the use of 2 traditional plants for Parkinson disease shows a clear lack of synergism, and to study nonsynergism better, we developed a new visualization approach. In this commentary, using our study on Parkinson disease as an example, we make a case for better evaluation of phytomedicines, especially testing for synergistic interactions. We also critique our own exploration of oxidative stress and few behavioral parameters alone to lay grounds for what we and hopefully others can do in future to extract more information from their phytomedicine studies. We hope this commentary acts as a good warning for anyone mixing 2 phytomedicines without testing. PMID:29706766

Characterization of volatile compounds produced by Lactobacillus helveticus strains in a hard cheese model.

PubMed

Cuffia, Facundo; Bergamini, Carina V; Wolf, Irma V; Hynes, Erica R; Perotti, María C

2018-01-01

Starter cultures of Lactobacillus helveticus used in hard cooked cheeses play an important role in flavor development. In this work, we studied the capacity of three strains of L. helveticus, two autochthonous (Lh138 and Lh209) and one commercial (LhB02), to grow and to produce volatile compounds in a hard cheese extract. Bacterial counts, pH, profiles of organic acids, carbohydrates, and volatile compounds were analyzed during incubation of extracts for 14 days at 37 ℃. Lactobacilli populations were maintained at 10 6 CFU ml -1 for Lh138, while decreases of approx. 2 log orders were found for LhB02 and Lh209. Both Lh209 and LhB02 slightly increased the acetic acid content whereas mild increase in lactic acid was produced by Lh138. The patterns of volatiles were dependent on the strain which reflect their distinct enzymatic machineries: LhB02 and Lh209 produced a greater diversity of compounds, while Lh138 was the least producer strain. Extracts inoculated with LhB02 and Lh 209 were characterized by ketones, esters, alcohols, aldehydes, and acids, whereas in the extracts with Lh138 the main compounds belonged to aromatic, aldehydes, and ketones groups. Therefore, Lh209 and LhB02 could represent the best cheese starters to improve and intensify the flavor, and even a starter composed by combinations of LhB02 or Lh209 with Lh138 could also be a strategy to diversify cheese flavor.

Cross-dehydrogenative coupling for the intermolecular C–O bond formation

PubMed Central

Krylov, Igor B; Vil’, Vera A

2015-01-01

Summary The present review summarizes primary publications on the cross-dehydrogenative C–O coupling, with special emphasis on the studies published after 2000. The starting compound, which donates a carbon atom for the formation of a new C–O bond, is called the CH-reagent or the C-reagent, and the compound, an oxygen atom of which is involved in the new bond, is called the OH-reagent or the O-reagent. Alcohols and carboxylic acids are most commonly used as O-reagents; hydroxylamine derivatives, hydroperoxides, and sulfonic acids are employed less often. The cross-dehydrogenative C–O coupling reactions are carried out using different C-reagents, such as compounds containing directing functional groups (amide, heteroaromatic, oxime, and so on) and compounds with activated C–H bonds (aldehydes, alcohols, ketones, ethers, amines, amides, compounds containing the benzyl, allyl, or propargyl moiety). An analysis of the published data showed that the principles at the basis of a particular cross-dehydrogenative C–O coupling reaction are dictated mainly by the nature of the C-reagent. Hence, in the present review the data are classified according to the structures of C-reagents, and, in the second place, according to the type of oxidative systems. Besides the typical cross-dehydrogenative coupling reactions of CH- and OH-reagents, closely related C–H activation processes involving intermolecular C–O bond formation are discussed: acyloxylation reactions with ArI(O2CR)2 reagents and generation of O-reagents in situ from C-reagents (methylarenes, aldehydes, etc.). PMID:25670997

Test for Non-Synergistic Interactions in Phytomedicine, Just as You Do for Isolated Compounds.

PubMed

Patel, Areeba; Khan, Farooq Ali; Sikdar, Arindam; Mondal, Amit; Shukla, Sunil Dutt; Khurana, Sukant

2018-01-01

Phytomedicine has often been used as "alternative therapy," which in our opinion is unfortunate as it prevents its main actions being systematically studied, side effects explored, and toxicity tested, like all single-compound-based medicine. Our group is interested in finding which traditional or modern phytomedicines actually work and which are simply "working" through placebo, standardizing phytomedicine preparations, studying their toxicity, and finding active molecules in plants for modification and chemical synthesis as single compounds. Although fluctuation in efficacy due to seasonal and geographical variations in phytomedicine remains a concern, if well regulated, even plant extracts without isolated compounds can serve medicinal needs where single-compound options are currently not great. A potential concern with such phytomedicine is frequent mixing of ingredients in commercial formulations without test of synergism. Our study on the use of 2 traditional plants for Parkinson disease shows a clear lack of synergism, and to study nonsynergism better, we developed a new visualization approach. In this commentary, using our study on Parkinson disease as an example, we make a case for better evaluation of phytomedicines, especially testing for synergistic interactions. We also critique our own exploration of oxidative stress and few behavioral parameters alone to lay grounds for what we and hopefully others can do in future to extract more information from their phytomedicine studies. We hope this commentary acts as a good warning for anyone mixing 2 phytomedicines without testing.

Pharmaceuticals and illicit drugs in wastewater samples in north-eastern Tunisia.

PubMed

Moslah, Bilel; Hapeshi, Evroula; Jrad, Amel; Fatta-Kassinos, Despo; Hedhili, Abderrazek

2017-04-07

Pharmaceutically active substances (PhACs) and drugs of abuse (DAs) are two classes of contaminants of emerging concern that have attracted great concern and interest by the scientific community during the last two decades. Numerous studies have revealed their presence in treated urban wastewaters. This is mainly due to the fact that some compounds are not efficiently removed during wastewater treatment processes, and are thus able to reach the aquatic environment through wastewater discharge and reuse practices. The application of an optimized multi-residue method for the simultaneous confirmation and quantification of licit and illicit drugs has been investigated in influent and effluent wastewater samples from seven wastewater treatment plants (WWTPs) located in north-eastern Tunisia. Analysis was performed through ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS). Out of 12 pharmaceutical compounds analyzed, 11 of them were detected mainly in effluent wastewaters. In both matrices, antibiotics and β-blockers were the most detected groups. This suggests that these compounds show noticeable resistance against biological treatment in WWTPs. The estimated concentrations of antibiotics in effluents ranged from ca. 35 ng/L to 1.2 μg/L. However, all five studied illicit drugs were detected, mainly in influent wastewaters. Forensic investigation performed on people suspected to be drug abusers covering all Tunisian cities was conducted by monitoring an epidemiological study of human urine samples surveying rate of consumption for illicit drugs. Hence, these preliminary results confirmed the presence of illicit drugs in the influent wastewater samples. For example, quantification ranges for cocaine were found to be 25-450 ng/L in influent wastewater samples. Significant differences for cocaine consumption across the two sampling methods were observed. Consequently, we conclude that the analyses in wastewater are more reflective of the real levels of illicit drug consumption. Moreover, the cost for chromatographic analysis is lower than the screening test methods for human biological specimen, particularly staffing, which are likely to be much lower.

Flavour chemistry of chicken meat: a review.

PubMed

Jayasena, Dinesh D; Ahn, Dong Uk; Nam, Ki Chang; Jo, Cheorun

2013-05-01

Flavour comprises mainly of taste and aroma and is involved in consumers' meat-buying behavior and preferences. Chicken meat flavour is supposed to be affected by a number of ante- and post-mortem factors, including breed, diet, post-mortem ageing, method of cooking, etc. Additionally, chicken meat is more susceptible to quality deterioration mainly due to lipid oxidation with resulting off-flavours. Therefore, the intent of this paper is to highlight the mechanisms and chemical compounds responsible for chicken meat flavour and off-flavour development to help producers in producing the most flavourful and consistent product possible. Chicken meat flavour is thermally derived and the Maillard reaction, thermal degradation of lipids, and interaction between these 2 reactions are mainly responsible for the generation of flavour and aroma compounds. The reaction of cysteine and sugar can lead to characteristic meat flavour specially for chicken and pork. Volatile compounds including 2-methyl-3-furanthiol, 2-furfurylthiol, methionol, 2,4,5-trimethyl-thiazole, nonanol, 2-trans-nonenal, and other compounds have been identified as important for the flavour of chicken. However 2-methyl-3-furanthiol is considered as the most vital chemical compound for chicken flavour development. In addition, a large number of heterocyclic compounds are formed when higher temperature and low moisture conditions are used during certain cooking methods of chicken meat such as roasting, grilling, frying or pressure cooking compared to boiled chicken meat. Major volatile compounds responsible for fried chicken are 3,5-dimethyl-1,2,4-trithiolanes, 2,4,6-trimethylperhydro-1,3,5-dithiazines, 3,5-diisobutyl-1,2,4-trithiolane, 3-methyl-5-butyl-1,2,4-trithiolane, 3-methyl-5-pentyl-1,2,4-trithiolane, 2,4-decadienal and trans-4,5-epoxy-trans-2-decenal. Alkylpyrazines were reported in the flavours of fried chicken and roasted chicken but not in chicken broth. The main reason for flavour deterioration and formation of undesirable "warmed over flavour" in chicken meat products are supposed to be the lack of α-tocopherol in chicken meat.

[Safety and effectiveness of large dose compound Sophora flavescens Ait injection in the treatment of advanced malignant tumors].

PubMed

Li, Dao-rui; Lin, Hong-sheng

2011-04-01

To evaluate the effectiveness and safety of large dose compound Sophora flavescens Ait injection in the treatment of advanced malignant tumors. A non-randomized case control trial was conducted. Ninety six patients with pathologically confirmed advanced non-small-cell lung cancer, gastric cancer and colorectal cancer were divided into traditional Chinese medicine group and chemotherapy group, 48 cases each. Patients of the traditional Chinese medicine group received treatment with large dose of compound Sophora flavescens Ait injection (20 ml/d), and 21 days as a cycle. Forty-seven patients of the traditional Chinese medicine group and 46 patients of the chemotherapy group completed their treatment, respectively. The clinical benefit rate (CBR) in the traditional Chinese medicine group was 83.0%, significantly higher than that in the chemotherapy group (69.6%) (P < 0.01). The Karnofsky performance status and weight improvement in the traditional Chinese medicine group was superior to that in the chemotherapy group (P < 0.05). Except the skin irritation in one patient in the traditional Chinese medicine group, there were no other clinical adverse effects related with the large dose compound Sophora flavescens Ait injection. Large dose compound Sophora flavescens Ait injection in the treatment of advanced malignant tumors is safe and effective. The recommended dose is 20 ml/d.

Cereal bran fractionation: processing techniques for the recovery of functional components and their applications to the food industry.

PubMed

Soukoulis, Christos; Aprea, Eugenio

2012-04-01

Bran is the outer part of cereal grains that is separated during the cereals de-hulling and milling processes. It was considered in the past a by-product of cereal industry employed mainly as animal feed. Cereal bran, being particularly rich in different functional biopolymers, bio-active compounds and essential fatty acids, attracted the interest of pharmaceutical and food industry. Furthermore, the peculiar techno-functional properties of brans together with their particular physiological and nutritional aspects have led to a great interest in their incorporation as main or secondary components in different groups of food products including bakery and confectionery products, breakfast cereals and extruded foodstuffs, emulsions and functional dairy products and pasta products. In the first part of the present work the main fractionation processes, bran fractions properties and their physicochemical and technological properties are briefly reviewed. In the second part, relevant applications, with emphasis on patents, in food industry are reviewed as well.

[Advance in chemical constituents of genus Clematis].

PubMed

Sun, Feng; Yang, Depo

2009-10-01

Progresses in the studies on chemical constituents of Clematis L. (belonging to the family Ranunculaceae) were systematiically reviewed in this article. The plants in this genus have a wide spectrum of constituents as follows: triterpenes, flavonoids, lignans, coumarins, alkaloids, volatile oils, steroids, organic acids, macrocyclic compounds and phenols, etc., among which triterpenoid saponins, flavonoids and lignans are the main components. The triterpenoid saponins are mainly oleanolic type and hederagenin type, most of which are bidesmosidic saponins, substituted with oligosaccharide chains at both C-3 and C-28, and some are substituted with acetyl, caffeoyl, isoferuloyl, p-methoxy cinnamyl and 3,4-dimethoxy cinnamyl groups in the oligosaccharide chains. The flavonoids from Clematis species are mainly flavones, flavonols, flavanones, isoflavones, xanthones and their glucosides (sugar moieties are connected to the aglycone through either the oxygen or the carbon atoms), the aglycones of which are mainly apigenin, kaempferol, luteolin and quercetin. The lignans from Clematis are mainly eupomatene lignans, cyclolignans, monoepoxylignans, bisepoxylignans and lignanolides. Clematis spp. are rich in resources, however, studies on their chemical constituents have only been carried out on twenty or so spp. As a result, it is necessary to expand our study on other spp. from this genus for better utilization of medicinal resources.

Anthraquinones isolated from the browned Chinese chestnut kernels (Castanea mollissima blume)

NASA Astrophysics Data System (ADS)

Zhang, Y. L.; Qi, J. H.; Qin, L.; Wang, F.; Pang, M. X.

2016-08-01

Anthraquinones (AQS) represent a group of secondary metallic products in plants. AQS are often naturally occurring in plants and microorganisms. In a previous study, we found that AQS were produced by enzymatic browning reaction in Chinese chestnut kernels. To find out whether non-enzymatic browning reaction in the kernels could produce AQS too, AQS were extracted from three groups of chestnut kernels: fresh kernels, non-enzymatic browned kernels, and browned kernels, and the contents of AQS were determined. High performance liquid chromatography (HPLC) and nuclear magnetic resonance (NMR) methods were used to identify two compounds of AQS, rehein(1) and emodin(2). AQS were barely exists in the fresh kernels, while both browned kernel groups sample contained a high amount of AQS. Thus, we comfirmed that AQS could be produced during both enzymatic and non-enzymatic browning process. Rhein and emodin were the main components of AQS in the browned kernels.

Floral Volatiles in Parasitic Plants of the Orobanchaceae. Ecological and Taxonomic Implications.

PubMed

Tóth, Peter; Undas, Anna K; Verstappen, Francel; Bouwmeester, Harro

2016-01-01

The holoparasitic broomrapes, Orobanche spp. and Phelipanche spp. (Orobanchaceae), are root parasites that completely depend on a host plant for survival and reproduction. There is considerable controversy on the taxonomy of this biologically and agronomically important family. Flowers of over 25 parasitic Orobanchaceae and a number of close, parasitic and non-parasitic, relatives emitted a complex blend of volatile organic compounds (VOCs), consisting of over 130 VOCs per species. Floral VOC blend-based phylogeny supported the known taxonomy in internal taxonomic grouping of genus and eliminated the uncertainty in some taxonomical groups. Moreover, phylogenetic analysis suggested separation of the broomrapes into two main groups parasitizing annual and perennial hosts, and for the annual hosts, into weedy and non-weedy broomrapes. We conclude that floral VOCs are a significant tool in species identification and possibly even in defining new species and can help to improve controversial taxonomy in the Orobanchaceae.

Two-photon or higher-order absorbing optical materials and methods of use

NASA Technical Reports Server (NTRS)

Perry, Joseph (Inventor); Marder, Seth (Inventor)

2001-01-01

Compositions capable of simultaneous two-photon absorption and higher order absorptivities are disclosed. Many of these compositions are compounds satisfying the formulae D-.PI.-D, A-.PI.-A, D-A-D and A-D-A, wherein D is an electron donor group, A is an electron acceptor group and .PI. comprises a bridge of .pi.-conjugated bonds connecting the electron donor groups and electron acceptor groups. In A-D-A and D-A-D compounds, the .pi. bridge is substituted with electron donor groups and electron acceptor groups, respectively. Also disclosed are methods that generate an electronically excited state of a compound, including those satisfying one of these formulae. The electronically excited state is achieved in a method that includes irradiating the compound with light. Then, the compound is converted to a multi-photon electronically excited state upon simultaneous absorption of at least two photons of light. The sum of the energies of all of the absorbed photons is greater than or equal to the transition energy from a ground state of the compound to the multi-photon excited state. The energy of each absorbed photon is less than the transition energy between the ground state and the lowest single-photon excited state of the compound is less than the transition energy between the multi-photon excited state and the ground state.

Fig volatile compounds--a first comparative study.

PubMed

Grison-Pigé, Laure; Hossaert-McKey, Martine; Greeff, Jaco M; Bessière, Jean-Marie

2002-09-01

We analysed the compounds of volatile blends released by receptive figs of twenty Ficus species to attract their specific pollinating wasps. In all, 99 different compounds were identified. The compounds are mainly terpenoids, aliphatic compounds and products from the shikimic acid pathway. In each species blend, there are few major compounds, which are generally common among floral fragrances. Most species blends also include rare compounds, but generally their proportion in the blend is low. A possible basis for species-specificity of Ficus-wasp interactions is discussed in relation to the patterns of volatiles found in this interspecies comparison. Copyright 2002 Elsevier Science Ltd.

Indigenous knowledge of medicinal plants from Gujranwala district, Pakistan.

PubMed

Mahmood, Adeel; Mahmood, Aqeel; Malik, Riffat Naseem; Shinwari, Zabta Khan

2013-07-09

This study was focused with the aim to investigate and document the indigenous medicinal knowledge and commonly used medicinal plants from Gujranwala district, Pakistan and to establish a baseline data in continuing studies aimed at more comprehensive investigations on bio-active compounds of indigenous medicinal plants. Rapid appraisal approach (RAA) was used along with the interviews, group meetings with people having knowledge about indigenous uses of medicinal plants and individual meetings with herbalists were conducted, to collect the ethnomedicinal data. About 71 species of medicinal plants belonging to 38 families have been documented through 203 informants. Most favored plant part used for indigenous medicine was leaves (38%) followed by the seed (13%), whole plant (11%), flower (9%), fruit (8%), root and bark (6%) and the main source of these medicines was wild herbs (54%) followed by the wild shrubs, wild trees (13%), cultivated herbs (10%), cultivated trees (5%), cultivated shrubs (3%) and wild grasses (2%). The herbal preparations were mainly administrated orally and topically. Gujranwala district has great diversity of medicinal plants and people are aware about their medicinal values. Few plants are playing vital role in the basic health care needs of study areas; such plants should be screened for detailed pharmacological studied to explore new biological compounds. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

Modes of Action of Herbal Medicines and Plant Secondary Metabolites

PubMed Central

Wink, Michael

2015-01-01

Plants produce a wide diversity of secondary metabolites (SM) which serve them as defense compounds against herbivores, and other plants and microbes, but also as signal compounds. In general, SM exhibit a wide array of biological and pharmacological properties. Because of this, some plants or products isolated from them have been and are still used to treat infections, health disorders or diseases. This review provides evidence that many SM have a broad spectrum of bioactivities. They often interact with the main targets in cells, such as proteins, biomembranes or nucleic acids. Whereas some SM appear to have been optimized on a few molecular targets, such as alkaloids on receptors of neurotransmitters, others (such as phenolics and terpenoids) are less specific and attack a multitude of proteins by building hydrogen, hydrophobic and ionic bonds, thus modulating their 3D structures and in consequence their bioactivities. The main modes of action are described for the major groups of common plant secondary metabolites. The multitarget activities of many SM can explain the medical application of complex extracts from medicinal plants for more health disorders which involve several targets. Herbal medicine is not a placebo medicine but a rational medicine, and for several of them clinical trials have shown efficacy. PMID:28930211

Do pH and flavonoids influence hypochlorous acid-induced catalase inhibition and heme modification?

PubMed

Krych-Madej, Justyna; Gebicka, Lidia

2015-09-01

Hypochlorous acid (HOCl), highly reactive oxidizing and chlorinating species, is formed in the immune response to invading pathogens by the reaction of hydrogen peroxide with chloride catalyzed by the enzyme myeloperoxidase. Catalase, an important antioxidant enzyme, catalyzing decomposition of hydrogen peroxide to water and molecular oxygen, hampers in vitro HOCl formation, but is also one of the main targets for HOCl. In this work we have investigated HOCl-induced catalase inhibition at different pH, and the influence of flavonoids (catechin, epigallocatechin gallate and quercetin) on this process. It has been shown that HOCl-induced catalase inhibition is independent on pH in the range 6.0-7.4. Preincubation of catalase with epigallocatechin gallate and quercetin before HOCl treatment enhances the degree of catalase inhibition, whereas catechin does not affect this process. Our rapid kinetic measurements of absorption changes around the heme group have revealed that heme modification by HOCl is mainly due to secondary, intramolecular processes. The presence of flavonoids, which reduce active catalase intermediate, Compound I to inactive Compound II have not influenced the kinetics of HOCl-induced heme modification. Possible mechanisms of the reaction of hypochlorous acid with catalase are proposed and the biological consequences are discussed. Copyright © 2015 Elsevier B.V. All rights reserved.

LC/ESI-MS/MS analysis outlines the different fumonisin patterns produced by F. verticillioides in culture media and in maize kernels.

PubMed

Falavigna, Claudia; Cirlini, Martina; Galaverna, Gianni; Sforza, Stefano; Dossena, Arnaldo; Dall'Asta, Chiara

2012-09-01

Fumonisins are a family of food-borne mycotoxins with a wide spectrum of toxicological activities, produced by Fusarium verticillioides. Twenty-eight fumonisin analogues have been characterised so far, which can be separated into four main groups, identified as fumonisin A, B, C and P, being fumonisin B the most widely occurring in maize and corn-based food. In this work, major and minor fumonisin analogues produced by F. verticillioides have been determined by the development of a suitable tandem mass spectrometry procedure for target compound identification and quantification. The method has been applied to the determination of the major fumonisins in culture media of F. verticillioides and in mouldy maize. In addition to the main fumonisins produced by F. verticillioides, also secondary compounds such as FB4, FB5, FAs and FCs have been detected in both fungal liquid cultures and contaminated maize samples. The use of this method for quantification of major and minor fumonisins may be useful for an exhaustive evaluation of their occurrence and toxicological relevance in food; moreover, it may be applied for a better definition of the fumonisin biosynthetic pathways in different growing media as well as in maize. Copyright © 2012 John Wiley & Sons, Ltd.

Essential Oil Composition of Pinus peuce Griseb. Needles and Twigs from Two National Parks of Kosovo.

PubMed

Hajdari, Avni; Mustafa, Behxhet; Nebija, Dashnor; Selimi, Hyrmete; Veselaj, Zeqir; Breznica, Pranvera; Quave, Cassandra Leah; Novak, Johannes

The principal aim of this study was to analyze the chemical composition and qualitative and quantitative variability of essential oils obtained from seven naturally grown populations of the Pinus peuce Grisebach, Pinaceae in Kosovo. Plant materials were collected from three populations in the Sharri National Park and from four other populations in the Bjeshkët e Nemuna National Park, in Kosovo. Essential oils were obtained by steam distillation and analyzed by GC-FID (Gas Chromatography-Flame Ionization Detection) and GC-MS (Gas Chromatography-Mass Spectrometry). The results showed that the yield of essential oils (v/w dry weight) varied depending on the origin of population and the plant organs and ranged from 0.7 to 3.3%. In total, 51 compounds were identified. The main compounds were α-pinene (needles: 21.6-34.9%; twigs: 11.0-24%), β-phellandrene (needles: 4.1-27.7; twigs: 29.0-49.8%), and β-pinene (needles: 10.0-16.1; twigs: 6.9-20.7%). HCA (Hierarchical Cluster Analysis) and PCA (Principal Component Analyses) were used to assess geographical variations in essential oil composition. Statistical analysis showed that the analyzed populations are grouped in three main clusters which seem to reflect microclimatic conditions on the chemical composition of the essential oils.

Application of solar photo-Fenton for benzophenone-type UV filters removal.

PubMed

Zúñiga-Benítez, Henry; Peñuela, Gustavo A

2018-07-01

Benzophenones (BPs) family is one of the most frequently used groups of UV-filters. However, it has been reported by different authors that this kind of chemical compounds could be associated with some endocrine disrupting activity, genotoxicity and reproductive toxicity. In addition, different studies have evidenced the presence of BPs in several environmental matrices, indicating that conventional technologies of water treatment are not able to remove them, which generates the necessity of evaluating new alternatives of remediation. In this way, the main objective of this paper was to consider the potential removal of the benzophenone-type compounds, Benzophenone-1 and Benzophenone-2 in aqueous solutions using photo-Fenton under simulated sunlight radiation. Effects of different operational parameters, including H 2 O 2 and Fe 2+ initial concentrations, on pollutants elimination were assessed, and conditions that allow to get higher degradation rates were established. In general, results indicated that evaluated photo-catalytic system is able to remove completely the studied benzophenones, and to increase the samples biodegradability after a notable reduction of the organic carbon present in the solutions. Additionally, the identification of some of the reaction byproducts showed that hydroxylation of the substrates molecules is one of the main stages that conduct to its elimination under the evaluated experimental conditions. Copyright © 2018 Elsevier Ltd. All rights reserved.

Anti-conjunctivitis effect of fresh juice of xGraptoveria (Crassulaceae): A phytochemical and ethnobotanical study.

PubMed

Markova, Nadezhda V; Batovska, Daniela I; Kozuharova, Ekaterina K; Enchev, Venelin G

2015-01-01

The parent of xGraptoveria, Graptopetalum paraguayense, is used in Chinese folk medicine for alleviating hepatic disorders, detumescence and detoxication, lowering of blood pressure, inhibition of cancer cells, exerting diuretic effects, relieving pain and infections. No data are available regarding its anti-conjunctivitis effect. The aim of this preliminary study is to test the anti-conjunctivitis properties of xGraptoveria (Crassulaceae) and to identify its bioactive constituents. Fresh watery juice of leaves of xGraptoveria was extracted with n-butanol and the extract was analyzed using gas chromatography-mass spectrometry (GC/MS). The ethnobotanical appraisal of the anti-conjunctivitis properties of xGraptoveria was based on 11 interviews about the symptoms against which this plant demonstrated positive effect. Fresh juice of xGraptoveria leaves applied directly to the irritated eye 2 times per day cured conjunctivitis in all reported cases. The main groups of organic compounds identified by GC/MS analysis in the fresh extracted leaf juice of xGraptoveria were: Alkylamines, hydroxycarboxylic acids, aliphatic and aromatic carboxylic acids, amino acids, alcohols, aromatic and aliphatic hydrocarbons. In this preliminary study, it is suggested that xGraptoveria exerts anti-conjunctivitis activity, through synergistic effect of different chemical compounds, most probably alkylamines and mainly hydroxycarboxylic, aliphatic, and aromatic carboxylic acids.

Anti-conjunctivitis effect of fresh juice of xGraptoveria (Crassulaceae): A phytochemical and ethnobotanical study

PubMed Central

Markova, Nadezhda V.; Batovska, Daniela I.; Kozuharova, Ekaterina K.; Enchev, Venelin G.

2015-01-01

Aim: The parent of xGraptoveria, Graptopetalum paraguayense, is used in Chinese folk medicine for alleviating hepatic disorders, detumescence and detoxication, lowering of blood pressure, inhibition of cancer cells, exerting diuretic effects, relieving pain and infections. No data are available regarding its anti-conjunctivitis effect. The aim of this preliminary study is to test the anti-conjunctivitis properties of xGraptoveria (Crassulaceae) and to identify its bioactive constituents. Materials and Methods: Fresh watery juice of leaves of xGraptoveria was extracted with n-butanol and the extract was analyzed using gas chromatography-mass spectrometry (GC/MS). The ethnobotanical appraisal of the anti-conjunctivitis properties of xGraptoveria was based on 11 interviews about the symptoms against which this plant demonstrated positive effect. Results: Fresh juice of xGraptoveria leaves applied directly to the irritated eye 2 times per day cured conjunctivitis in all reported cases. The main groups of organic compounds identified by GC/MS analysis in the fresh extracted leaf juice of xGraptoveria were: Alkylamines, hydroxycarboxylic acids, aliphatic and aromatic carboxylic acids, amino acids, alcohols, aromatic and aliphatic hydrocarbons. Conclusion: In this preliminary study, it is suggested that xGraptoveria exerts anti-conjunctivitis activity, through synergistic effect of different chemical compounds, most probably alkylamines and mainly hydroxycarboxylic, aliphatic, and aromatic carboxylic acids. PMID:26401380

Two-photon or higher-order absorbing optical materials for generation of reactive species

NASA Technical Reports Server (NTRS)

Marder, Seth R. (Inventor); Cumpston, Brian (Inventor); Lipson, Matthew (Inventor); Perry, Joseph W. (Inventor)

2003-01-01

Disclosed are highly efficient multiphoton absorbing compounds and methods of their use. The compounds generally include a bridge of pi-conjugated bonds connecting electron donating groups or electron accepting groups. The bridge may be substituted with a variety of substituents as well. Solubility, lipophilicity, absorption maxima and other characteristics of the compounds may be tailored by changing the electron donating groups or electron accepting groups, the substituents attached to or the length of the pi-conjugated bridge. Numerous photophysical and photochemical methods are enabled by converting these compounds to electronically excited states upon simultaneous absorption of at least two photons of radiation. The compounds have large two-photon or higher-order absorptivities such that upon absorption, one or more Lewis acidic species, Lewis basic species, radical species or ionic species are formed.

Two-photon or higher-order absorbing optical materials for generation of reactive species

NASA Technical Reports Server (NTRS)

Perry, Joseph W (Inventor); Cumpston, Brian (Inventor); Lipson, Matthew (Inventor); Marder, Seth R (Inventor)

2007-01-01

Disclosed are highly efficient multiphoton absorbing compounds and methods of their use. The compounds generally include a bridge of pi-conjugated bonds connecting electron donating groups or electron accepting groups. The bridge may be substituted with a variety of substituents as well. Solubility, lipophilicity, absorption maxima and other characteristics of the compounds may be tailored by changing the electron donating groups or electron accepting groups, the substituents attached to or the length of the pi-conjugated bridge. Numerous photophysical and photochemical methods are enabled by converting these compounds to electronically excited states upon simultaneous absorption of at least two photons of radiation. The compounds have large two-photon or higher-order absorptivities such that upon absorption, one or more Lewis acidic species, Lewis basic species, radical species or ionic species are formed.

Two-Photon or Higher-Order Absorbing Optical Materials for Generation of Reactive Species

NASA Technical Reports Server (NTRS)

Perry, Joseph W. (Inventor); Cumpston, Brian (Inventor); Lipson, Matthew (Inventor); Marder, Seth R. (Inventor)

2013-01-01

Disclosed are highly efficient multiphoton absorbing compounds and methods of their use. The compounds generally include a bridge of pi-conjugated bonds connecting electron donating groups or electron accepting groups. The bridge may be substituted with a variety of substituents as well. Solubility, lipophilicity, absorption maxima and other characteristics of the compounds may be tailored by changing the electron donating groups or electron accepting groups, the substituents attached to or the length of the pi-conjugated bridge. Numerous photophysical and photochemical methods are enabled by converting these compounds to electronically excited states upon simultaneous absorption of at least two photons of radiation. The compounds have large two-photon or higher-order absorptivities such that upon absorption, one or more Lewis acidic species, Lewis basic species, radical species or ionic species are formed.

Boronic Acid Transition State Inhibitors Active against KPC and Other Class A β-Lactamases: Structure-Activity Relationships as a Guide to Inhibitor Design

PubMed Central

Rojas, Laura J.; Taracila, Magdalena A.; Papp-Wallace, Krisztina M.; Bethel, Christopher R.; Caselli, Emilia; Romagnoli, Chiara; Winkler, Marisa L.; Spellberg, Brad; Prati, Fabio

2016-01-01

Boronic acid transition state inhibitors (BATSIs) are competitive, reversible β-lactamase inhibitors (BLIs). In this study, a series of BATSIs with selectively modified regions (R1, R2, and amide group) were strategically designed and tested against representative class A β-lactamases of Klebsiella pneumoniae, KPC-2 and SHV-1. Firstly, the R1 group of compounds 1a to 1c and 2a to 2e mimicked the side chain of cephalothin, whereas for compounds 3a to 3c, 4a, and 4b, the thiophene ring was replaced by a phenyl, typical of benzylpenicillin. Secondly, variations in the R2 groups which included substituted aryl side chains (compounds 1a, 1b, 1c, 3a, 3b, and 3c) and triazole groups (compounds 2a to 2e) were chosen to mimic the thiazolidine and dihydrothiazine ring of penicillins and cephalosporins, respectively. Thirdly, the amide backbone of the BATSI, which corresponds to the amide at C-6 or C-7 of β-lactams, was also changed to the following bioisosteric groups: urea (compound 3b), thiourea (compound 3c), and sulfonamide (compounds 4a and 4b). Among the compounds that inhibited KPC-2 and SHV-1 β-lactamases, nine possessed 50% inhibitory concentrations (IC50s) of ≤600 nM. The most active compounds contained the thiopheneacetyl group at R1 and for the chiral BATSIs, a carboxy- or hydroxy-substituted aryl group at R2. The most active sulfonamido derivative, compound 4b, lacked an R2 group. Compound 2b (S02030) was the most active, with acylation rates (k2/K) of 1.2 ± 0.2 × 104 M−1 s−1 for KPC-2 and 4.7 ± 0.6 × 103 M−1 s−1 for SHV-1, and demonstrated antimicrobial activity against Escherichia coli DH10B carrying blaSHV variants and blaKPC-2 or blaKPC-3 and against clinical strains of Klebsiella pneumoniae and E. coli producing different class A β-lactamase genes. At most, MICs decreased from 16 to 0.5 mg/liter. PMID:26729496

Hydroxytyrosol inhibits hydrogen peroxide-induced apoptotic signaling via labile iron chelation.

PubMed

Kitsati, Natalia; Mantzaris, Michalis D; Galaris, Dimitrios

2016-12-01

Although it is known that Mediterranean diet plays an important role in maintaining human health, the underlying molecular mechanisms remain largely unknown. The aim of this investigation was to elucidate the potential role of ortho-dihydroxy group containing natural compounds in H 2 O 2 -induced DNA damage and apoptosis. For this purpose, the main phenolic alcohols of olive oil, namely hydroxytyrosol and tyrosol, were examined for their ability to protect cultured cells under conditions of oxidative stress. A strong correlation was observed between the ability of hydroxytyrosol to mitigate intracellular labile iron level and the protection offered against H 2 O 2 -induced DNA damage and apoptosis. On the other hand, tyrosol, which lacks the ortho-dihydroxy group, was ineffective. Moreover, hydroxytyrosol (but not tyrosol), was able to diminish the late sustained phase of H 2 O 2 -induced JNK and p38 phosphorylation. The derangement of intracellular iron homeostasis, following exposure of cells to H 2 O 2 , played pivotal role both in the induction of DNA damage and the initiation of apoptotic signaling. The presented results suggest that the protective effects exerted by ortho-dihydroxy group containing dietary compounds against oxidative stress-induced cell damage are linked to their ability to influence changes in the intracellular labile iron homeostasis. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Individual organic compounds in water extracts from podzolic soils of the Komi Republic

NASA Astrophysics Data System (ADS)

Shamrikova, E. V.; Punegov, V. V.; Gruzdev, I. V.; Vanchikova, E. V.; Vetoshkina, A. A.

2012-10-01

The contents of organic compounds in water extracts from organic horizons of loamy soils with different water contents from the medium taiga zone of the Komi Republic were determined by gas-liquid chromatography and chromatography-mass spectrometry. The mass concentration of organic carbon in the extracts was in the range of 290-330 mg/dm3; the mass fraction of the carbon from the identified compounds was 0.5-1.9%. Hydrocarbons made up about 60% of the total identified compounds; acids and their derivatives composed less than 40%. Most of the acids (40-70%) were aliphatic hydroxy acids. The tendencies in the formation of different classes of organic compounds were revealed depending on the degree of the soil hydromorphism. The acid properties of the water-soluble compounds were studied by pK spectroscopy. Five groups of compounds containing acid groups with similar pKa values were revealed. The compounds containing groups with pKa < 4.0 were predominant. The increase in the surface wetting favored the formation of compounds with pKa 3.2-4.0 and 7.4-8.4.

The QSAR and docking calculations of fullerene derivatives as HIV-1 protease inhibitors

NASA Astrophysics Data System (ADS)

Saleh, Noha A.

2015-02-01

The inhibition of HIV-1 protease is considered as one of the most important targets for drug design and the deactivation of HIV-1. In the present work, the fullerene surface (C60) is modified by adding oxygen atoms as well as hydroxymethylcarbonyl (HMC) groups to form 6 investigated fullerene derivative compounds. These compounds have one, two, three, four or five O atoms + HMC groups at different positions on phenyl ring. The effect of the repeating of these groups on the ability of suggested compounds to inhibit the HIV protease is studied by calculating both Quantitative Structure Activity Relationship (QSAR) properties and docking simulation. Based on the QSAR descriptors, the solubility and the hydrophilicity of studied fullerene derivatives increased with increasing the number of oxygen atoms + HMC groups in the compound. While docking calculations indicate that, the compound with two oxygen atoms + HMC groups could interact and binds with HIV-1 protease active site. This is could be attributed to the active site residues of HIV-1 protease are hydrophobic except the two aspartic acids. So that, the increase in the hydrophilicity and polarity of the compound is preventing and/or decreasing the hydrophobic interaction between the compound and HIV-1 protease active site.

Is digitalis compound-induced cardiotoxicity, mediated through guinea-pig cardiomyocytes apoptosis?

PubMed

Ramirez-Ortega, Margarita; Zarco, Gabriela; Maldonado, Vilma; Carrillo, Jose F; Ramos, Pilar; Ceballos, Guillermo; Melendez-Zajgla, Jorge; Garcia, Noemí; Zazueta, Cecilia; Chanona, Jose; Suarez, Jorge; Pastelin, Gustavo

2007-07-02

Our aim in performing this study was to analyze in vivo the cell death mechanism induced by toxic doses of digitalis compounds on guinea-pig cardiomyocytes. We analyzed three study groups of five male guinea pigs each. Guinea pigs were intoxicated under anesthesia with ouabain or digoxin (at a 50-60% lethal dose); the control group did not receive digitalis. A 5-hours period elapsed before guinea pig hearts were extracted to obtain left ventricle tissue. We carried out isolation of mitochondria and cytosol, cytochrome c and caspase-3 and -9 determination, and electrophoretic analysis of nuclear DNA. TdT-mediated DUTP-X nick end labeling (TUNEL) reaction was performed in histologic preparations to identify in situ apoptotic cell death. Ultrastructural analysis was performed by electron microscopy. Electrophoretic analysis of DNA showed degradation into fragments of 200-400 base pairs in digitalis-treated groups. TUNEL reaction demonstrated the following: in the control group, <10 positive nuclei per field; in the digoxin-treated group, 2-14 positive nuclei per field, while in the ouabain-treated group counts ranged from 9-30 positive nuclei per field. Extracts from ouabain-treated hearts had an elevation of cytochrome c in cytosol and a corresponding decrease in mitochondria; this release of cytochrome c provoked activation of caspase-9 and -3. Electron microscopy revealed presence of autophagic vesicles in cytoplasm of treated hearts. Toxic dosages of digitalis at 50-60% of the lethal dose are capable of inducing cytochrome c release from mitochondria, processing of procaspase-9 and -3, and DNA fragmentation; these observations are mainly indicative of apoptosis, although a mixed mechanism of cell death cannot be ruled out.

Oleuropein in Olive and its Pharmacological Effects

PubMed Central

Omar, Syed Haris

2010-01-01

Olive from Olea europaea is native to the Mediterranean region and, both the oil and the fruit are some of the main components of the Mediterranean diet. The main active constituents of olive oil include oleic acid, phenolic constituents, and squalene. The main phenolic compounds, hydroxytyrosol and oleuropein, give extra-virgin olive oil its bitter, pungent taste. The present review focuses on recent works that have analyzed the relationship between the major phenolic compound oleuropein and its pharmacological activities including antioxidant, anti-inflammatory, anti-atherogenic, anti-cancer activities, antimicrobial activity, antiviral activity, hypolipidemic and hypoglycemic effect. PMID:21179340

Methyl 2-methyl-4-(oxiran-2-ylmeth-oxy)-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.

PubMed

Ahmad, Matloob; Siddiqui, Hamid Latif; Zia-Ur-Rehman, Muhammad; Elsegood, Mark R J; Weaver, George W

2010-01-09

In the title compound, C(14)H(15)NO(6)S, the thia-zine ring adopts a distorted half-chair conformation. The structure displays several cooperative weak inter-molecular C-H⋯O hydrogen-bonding inter-actions, giving rise to a two-dimensional sheet packing motif. The CH(2) group in the meth-oxy linker to the oxirane ring, and the CH group in that ring, exhibit twofold positional disorder. The three-membered oxirane ring is twisted approximately perpendicular with respect to thia-zine ring (dihedral angle = 60/86° for the major/minor disorder components). 1,2-Benzothia-zines of this kind have a wide range of biological activities and are mainly used as medicines in the treatment of inflammation and rheumatoid arthritis.

[Effect of compound Danshen dripping pills combined with atorvastatin on restenosis after angioplasty in rabbits].

PubMed

Song, Jieli; Zeng, Jinpei; Zhang, Yongxia; Li, Pengfei; Zhang, Lihong; Chen, Cibin

2014-08-01

To study the effect of compound Danshen dripping pills and atorvastatin on restenosis after abdominal aorta angioplasty in rabbits. Rabbit models of abdominal aorta restenosis after angioplasty were established and treated with saline (group A), compound Danshen dripping pills (group B), atorvastatin (group C), or compound Danshen dripping pills plus atorvastatin (group D). HE staining was used to determine the thickness of arterial intimal hyperplasia and assess the morphological changes of the narrowed artery. Immunohistochemistry was employed to detect the expression of nuclear factor-κB (NF-κB) and monocyte chemoattractant protein-1 (MCP-1). Compared with group A, the 3 treatment groups showed significant increased vascular cavity area and reduced intimal area and percentage of intimal hyperplasia (P<0.05). The vascular cavity area, intimal area and percentage of intimal hyperplasia levels differed significantly between group D and groups B and C (P<0.05). Immunohistochemistry showed a significant reduction of the expression rate of NF-κB and MCP-1 in the 3 treatment groups compared with group A (P<0.05), and the reduction was especially obvious in group D (P<0.05). Compound danshen dripping pills combined with atorvastatin produces better effects than the drugs used alone in inhibiting vascular smooth muscle cell proliferation in rabbits after abdominal aorta angioplasty possibly due to a decreased expression of MCP-1 as a result of NF-κB inhibition.

Dioxins, DL-PCB and NDL-PCB accumulation profiles in livers from sheep and cattle reared in North-western Italy.

PubMed

Benedetto, A; Brizio, P; Guaraldo, P; Stella, C; Cappa, C; Baioni, E; Spalenza, V; Nebbia, C; Abete, M C

2016-06-01

Products of animal origin represent the main route of human exposure to dioxins and dioxin-like PCBs (DL-compounds). Recently, concerns have been raised about ovine products, particularly the liver, in which relatively high levels of DL-compounds have been reported. We surveyed ovine and bovine livers in areas with no known sources of dioxin or DL-PCB contamination, in order to assess accumulation patterns for both DL-compounds and non-DL (NDL-) PCBs. None of the ovine and bovine samples exceeded the current Maximum Limits (MLs) for DL-compounds. Liver DL-compound TEQ concentrations were up to 5-fold higher in sheep than in cows. No statistically significant differences in total NDL-PCBs levels were found. The main contributors to TEQ levels were the Penta- and Hexa-chlorinated PCDFs and PCB 126. The results confirm the increased bioaccumulation in ovine liver towards specific DL-compounds even in ewes reared in areas with no known sources of PCDD/Fs or DL-PCBs contamination. Copyright © 2016 Elsevier Ltd. All rights reserved.

Effect of hot air drying on volatile compounds of Flammulina velutipes detected by HS-SPME-GC-MS and electronic nose.

PubMed

Yang, Wenjian; Yu, Jie; Pei, Fei; Mariga, Alfred Mugambi; Ma, Ning; Fang, Yong; Hu, Qiuhui

2016-04-01

Volatile compounds are important factors that affect the flavor quality of Flammulina velutipes, but the changes occurring during hot air drying is still unclear. To clarify the dynamic changes of flavor components during hot air drying, comprehensive flavor characterization and volatile compounds of F. velutipes were evaluated using electronic nose technology and headspace solid phase micro-extraction combined with gas chromatography-mass spectrometry (HS-SPME-GC-MS), respectively. Results showed that volatile components in F. velutipes significantly changed during hot air drying according to the principal component analysis and radar fingerprint chart of electronic nose. Volatile compounds of fresh F. velutipes consisted mainly of ketones, aldehydes and alcohols, and 3-octanone was the dominant compound. Drying process could significantly decrease the relative content of ketones and promoted the generation of alcohols, acids, and esters, which became the main volatile compounds of dried F. velutipes. These may provide a theoretical basis for the formation mechanism of flavor substances in dried F. velutipes. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structure, phonons and related properties in zinc-IV-nitride (IV = silicon, germanium, tin), scandium nitride, and rare-earth nitrides

NASA Astrophysics Data System (ADS)

Paudel, Tula R.

This thesis presents a study of the phonons and related properties in two sets of nitride compounds, whose properties are until now relatively poorly known. The Zn-IV-N2 group of compounds with the group IV elements Si, Ge and Sn, form a series analogous to the well known III-N nitride series with group III element Al, Ga, In. Structurally, they can be derived by doubling the period of III-V compounds in the plane in two directions and replacing the group-III elements with Zn and a group-IV element in a particular ordered pattern. Even though they are similar to the well-known III-V nitride compounds, the study of the properties of these materials is in its early stages. The phonons in these materials and their relation to the phonons in the corresponding group-III nitrides are of fundamental interest. They are also of practical interest because the phonon related spectra such as infrared absorption and Raman spectroscopy are sensitive to the structural quality of the material and can thus be used to quantify the degree of crystalline perfection of real samples. First-principles calculations of the phonons and related ground state properties of these compounds were carried out using Density Functional Perturbation Theory (DFPT) with the Local Density Approximation (LDA) for exchange and correlation and using a pseudopotential plane wave implementation which was developed by several authors over the last decades. The main focus of our study is on the phonons at the center of the Brillouin zone because the latter are most directly related to commonly used spectroscopies to probe the vibrations in a solid: infrared reflectivity and Raman spectroscopy. For a semiconducting or insulating compound, a splitting occurs between transverse and longitudinal phonons at the Gamma-point because of the long-range nature of electrostatic forces. The concepts required to handle this problem are reviewed. Our discussion emphasizes how the various quantities required are related to various types of derivatives of the total energy versus perturbation parameters. Essentially, the long-range forces have to be treated explicitly in terms of the Born effective charge tensors which are the mixed second derivatives of the total energy of the system with respect to static electric fields and atomic displacements whereas the short-range part of the force constants is obtained from second derivatives versus atomic displacements. The second derivatives versus electrostatic field give the high-frequency dielectric function. The longitudinal and transverse response of the solid is then obtained from the calculation of the frequency dependent dielectric response function in the frequency range of the phonons. We thus present as results: first the equilibrium structure, i.e. the optimized lattice constants and internal coordinates which form the starting point for any study of the vibrational modes; second the vibrational modes at Gamma including their LO-TO splittings, third, the Born effective charges and the dielectric functions which are directly related to the experimental infrared spectra. In order to obtain the Raman intensities, one needs the derivatives of the electric susceptibility versus atomic displacements. (Abstract shortened by UMI.)

Volatile profiles of Italian monovarietal extra virgin olive oils via HS-SPME-GC-MS: newly identified compounds, flavors molecular markers, and terpenic profile.

PubMed

Cecchi, Teresa; Alfei, Barbara

2013-12-01

This study aims to contribute to the knowledge of the commercial, sensory, and analytical characteristics of extra virgin olive oil (EVOO) from Italy (Marche region), renowned since ancient times. Headspace solid-phase micro-extraction (HS-SPME) was applied for the very first time to the sampling of volatile compounds of eleven typical Italian monocultivar EVOOs. Forty-eight compounds were characterised by GC-MS, some of them were only occasionally found in other EVOOs and some other were never detected before in any EVOO. Compounds belonging mainly to alcohols, esters, aldehydes, ketones and hydrocarbons chemical classes characterised the volatile profiles. The main volatile compounds detected in the EVOOs were the C6 compounds derived from polyunsaturated fatty acids, through the lipoxygenase pathway, in different proportion according to the specific cultivar. The results suggest that genetic factors strongly influence volatile formation and terpene hydrocarbons are claimed to be suitable markers of the geographic origin and genotype of the EVOO. Correlations among sensory attributes evaluated by a panel test and the presence of specific volatile compounds were highlighted for the very first time. The significance of the presence of some newly identified volatile compounds was discussed. Copyright © 2013 Elsevier Ltd. All rights reserved.

Refining of fossil resin flotation concentrates from Western coal. Final fifth quarterly report, January 1, 1994--March 31, 1994

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jensen, G.F.; Miller, J.D.

1994-05-07

Fossil resins occurring in the Wasatch Plateau coal field are composed mainly of aliphatic components, partially aromatized multi-cyclic terpenoids and a few oxygen functional groups (such as {minus}OH and {minus}COOH). The solvent extracted resins show the presence of a relatively large number of methyl groups when compared to the methylene groups, and this indicates the presence of extensive tertiary carbon and/or highly branching chains. In contrast coal consists primarily of aromatic ring structures, various oxygen functional groups ({minus}OH, >C=O, {minus}C{minus}O) and few aliphatic chains. The color difference observed among the four resin types is explained by the presence of chromophoresmore » (aromatized polyterpenoid) and also by the presence of finely dispersed coal particle inclusions in the resin matrix. The hexane soluble resin fraction has few aromatic compounds when compared to the hexane insoluble but toluene soluble resin fraction.« less

In vitro cultures of Bacopa monnieri and an analysis of selected groups of biologically active metabolites in their biomass.

PubMed

Muszyńska, Bożena; Łojewski, Maciej; Sułkowska-Ziaja, Katarzyna; Szewczyk, Agnieszka; Gdula-Argasińska, Joanna; Hałaszuk, Patrycja

2016-11-01

Bacopa monnieri L. Pennell (Scrophulariaceae) is one of the most important plants in the system of Indian medicine (Ayurveda). This paper studies the optimal growth of B. monnieri for effective accumulation of metabolites. Biomass growth of this plant could be accomplished in liquid cultures on Murashige & Skoog medium. Powdered shoots of in vitro cultures of B. monnieri were extracted by methanol for indole compounds, phenolic compounds and bacosides for RP-HPLC analysis. Fatty acid analysis was performed via gas chromatography. Anti-inflammatory effect of B. monnieri extracts was evaluated in the A549 cells. COX-2 and cPGES expression was analyzed using Western blots. l-Tryptophan and serotonin were found in biomass from in vitro cultures of B. monnieri on MS medium and in biomass from the MS mediums enriched with the different additions such as of 0.1 g/L magnesium sulphate, 0.1 g/L zinc hydroaspartate, 0.1 g/L l-tryptophan, 0.25 g/L serine, 0.5 g/L serine and 0.5 mg/L anthranilic acid. The content of l-tryptophan and serotonin compounds was significant in biomass from medium with the addition of 0.1 g/L zinc hydroaspartate (0.72 mg/g dry weight and 1.19, respectively). Phenolic compounds identified in biomass from the same variants of MS medium were chlorogenic acid (ranging from 0.20 to 0.70 mg/g dry weight), neochlorogenic acid (ranging from 0.11 to 0.40 mg/g dry weight) and caffeic acid (ranging from 0.01 to 0.04 mg/g dry weight). The main group of fatty acids in biomass was saturated fatty acids (53.4%). The predominant fatty acid was palmitic acid. A significant decrease of COX-2 and cPGES expression was observed in the A549 cells activated with LPS and treated with B. monnieri extracts. As far as we know, this is the first analysis of indole compounds and phenolic acids in this plant. The multi-therapeutic effect of B. monnieri is expressed by the activity of bacosides. Information about the presence of indole and phenolic compounds, and fatty acids in this plant is limited, but the content of these compounds might participate in the physiological activity of B. monnieri.

Selective Sorption of Dissolved Organic Carbon Compounds by Temperate Soils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jagadamma, Sindhu; Mayes, Melanie; Phillips, Jana Randolph

Physico-chemical sorption of dissolved organic carbon (DOC) on soil minerals is one of the major processes of organic carbon (OC) stabilization in soils, especially in deeper layers. The attachment of C on soil solids is related to the reactivity of the soil minerals and the chemistry of the sorbate functional groups, but the sorption studies conducted without controlling microbial activity may overestimate the sorption potential of soil. This study was conducted to examine the sorptive characteristics of a diverse functional groups of simple OC compounds (D-glucose, L-alanine, oxalic acid, salicylic acid, and sinapyl alcohol) on temperate climate soil orders (Mollisols,more » Ultisols and Alfisols) with and without biological degradative processes. Equilibrium batch experiments were conducted using 0-100 mg C L-1 at a solid-solution ratio of 1:60 for 48 hrs and the sorption parameters were calculated by Langmuir model fitting. The amount of added compounds that remained in the solution phase was detected by high performance liquid chromatography (HPLC) and total organic C (TOC) analysis. Soil sterilization was performed by -irradiation technique and experiments were repeated to determine the contribution of microbial degradation to apparent sorption. Overall, Ultisols did not show a marked preference for apparent sorption of any of the model compounds, as indicated by a narrower range of maximum sorption capacity (Smax) of 173-527 mg kg soil-1 across compounds. Mollisols exhibited a strong preference for apparent sorption of oxalic acid (Smax of 5290 mg kg soil-1) and sinapyl alcohol (Smax of 2031 mg kg soil-1) over the other compounds. The propensity for sorption of oxalic acid is mainly attributed to the precipitation of insoluble Ca-oxalate due to the calcareous nature of most Mollisol subsoils and its preference for sinapyl alcohol could be linked to the polymerization of this lignin monomer on 2:2 mineral dominated soils. The reactivity of Alfisols to DOC was in between that of Ultisols and Mollisols. HPLC results revealed significantly higher sorption of D-glucose and L-alanine than did TOC results, and duplicate experiments with sterilized soils confirmed that glucose and alanine were mineralized leading to higher apparent sorption values via HPLC. This study demonstrated that three common temperate soil orders experienced differential sorption of simple OC compounds, indicating that sorbate chemistry plays a significant role in the sorptive stabilization of DOC.« less

Anaerobic biodegradation of aromatic compounds.

PubMed

Jothimani, P; Kalaichelvan, G; Bhaskaran, A; Selvaseelan, D Augustine; Ramasamy, K

2003-09-01

Many aromatic compounds and their monomers are existing in nature. Besides they are introduced into the environment by human activity. The conversion of these aromatic compounds is mainly an aerobic process because of the involvement of molecular oxygen in ring fission and as an electron acceptor. Recent literatures indicated that ring fission of monomers and obligomers mainly occurs in anaerobic environments through anaerobic respiration with nitrate, sulphate, carbon dioxide or carbonate as electron acceptors. These anaerobic processes will help to work out the better situation for bioremediation of contaminated environments. While there are plenty of efforts to reduce the release of these chemicals to the environment, already contaminated sites need to be remediated not only to restore the sites but to prevent the leachates spreading to nearby environment. Basically microorganisms are better candidates for breakdown of these compounds because of their wider catalytic mechanisms and the ability to act even in the absence of oxygen. These microbes can be grouped based on their energy mechanisms. Normally, the aerobic counterparts employ the enzymes like mono-and-dioxygenases. The end product is basically catechol, which further may be metabolised to CO2 by means of quinones reductases cycles. In the absense of reductases compounds, the reduced catechols tend to become oxidised to form many quinone compounds. The quinone products are more recalcitrant and lead to other aesthetic problems like colour in water, unpleasant odour, etc. On the contrary, in the reducing environment this process is prevented and in a cascade of pathways, the cleaved products are converted to acetyl co-A to be integrated into other central metabolite paths. The central metabolite of anaerobic degradation is invariably co-A thio-esters of benzoic acid or hydroxy benzoic acid. The benzene ring undergoes various substitution and addition reactions to form chloro-, nitro-, methyl- compounds. For complete degradation the side chains must be removed first and then the benzene ring is activated by carboxylation or hydroxylation or co-A thioester formation. In the next step the activated ring is converted to a form that can be collected in the central pool of metabolism. The third step is the channeling reaction in which the products of the catalysis are directed into central metabolite pool. The enzymes involved in these mechanisms are mostly benzyl co-A ligase, benzyl alcohol dehydrogenase. Other enzymes involved in this path are yet to be purified though many of the reactions products that have been theoretically postulated have been identified. This is mainly due to the instability of intermediate compounds as well as the association of the enzyme substrate is femoral and experimental conditions need to be sophisticated further for isolation of these enzymes. The first structural genes of benzoate and hydroxy benzoate ligases were isolated from Rhodopseudomonas palustris. This gene cluster of 30 kb size found in Rhodopseudomonas palustris coded for the Bad A protein. Similarly, some of the bph A,B,C and D cluster of genes coding for the degradation of pentachlorobenzenes were located in Pseudomonas pseudoalgaligenesKF 707.

Some risk factors for non-Hodgkin's lymphoma.

PubMed

Persson, B; Fredrikson, M

1999-01-01

Non-Hodgkin's lymphoma (NHL) has been subject to several epidemiological studies and various occupational and non-occupational exposures have been identified as determinants. The present study is a pooled analysis of two earlier methodologically similar case-referent studies encompassing 199 cases of NHL and 479 referents, all alive. Exposure information, mainly on occupational agents, was obtained by mailed questionnaires to the subjects. Exposure to white spirits, thinner, and aviation gasoline as well as work as a painter was connected with increased odds ratios, whereas no increased risk was noted for benzene. Farming was associated with a decreased odds ratio and exposure to phenoxy herbicides, wood preservatives, and work as a lumberjack showed increased odds ratios. Moreover, exposure to plastic and rubber chemicals and also contact with some kinds of pets appeared with increased odds ratios. Office employment and housework showed decreased odds ratios. This study indicates the importance of investigating exposures not occurring very frequently in the general population. Solvents were studied as a group of compounds but were also separated into various specific compounds. The present findings suggest that the carcinogenic property of solvents is not only related to the aromatic ones or to the occurrence of benzene contamination, but also to other types of compounds.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bacha,U.; Barilla, J.; Gabelli, S.

Coronaviruses comprise a large group of RNA viruses with diverse host specificity. The emergence of highly pathogenic strains like the SARS coronavirus (SARS-CoV), and the discovery of two new coronaviruses, NL-63 and HKU1, corroborates the high rate of mutation and recombination that have enabled them to cross species barriers and infect novel hosts. For that reason, the development of broad-spectrum antivirals that are effective against several members of this family is highly desirable. This goal can be accomplished by designing inhibitors against a target, such as the main protease 3CLpro (Mpro), which is highly conserved among all coronaviruses. Here 3CLpromore » derived from the SARS-CoV was used as the primary target to identify a new class of inhibitors containing a halomethyl ketone warhead. The compounds are highly potent against SARS 3CLpro with Ki's as low as 300 nm. The crystal structure of the complex of one of the compounds with 3CLpro indicates that this inhibitor forms a thioether linkage between the halomethyl carbon of the warhead and the catalytic Cys 145. Furthermore, Structure Activity Relationship (SAR) studies of these compounds have led to the identification of a pharmacophore that accurately defines the essential molecular features required for the high affinity.« less

Opportunities and challenges for the sustainable production of structurally complex diterpenoids in recombinant microbial systems.

PubMed

Kemper, Katarina; Hirte, Max; Reinbold, Markus; Fuchs, Monika; Brück, Thomas

2017-01-01

With over 50.000 identified compounds terpenes are the largest and most structurally diverse group of natural products. They are ubiquitous in bacteria, plants, animals and fungi, conducting several biological functions such as cell wall components or defense mechanisms. Industrial applications entail among others pharmaceuticals, food additives, vitamins, fragrances, fuels and fuel additives. Central building blocks of all terpenes are the isoprenoid compounds isopentenyl diphosphate and dimethylallyl diphosphate. Bacteria like Escherichia coli harbor a native metabolic pathway for these isoprenoids that is quite amenable for genetic engineering. Together with recombinant terpene biosynthesis modules, they are very suitable hosts for heterologous production of high value terpenes. Yet, in contrast to the number of extracted and characterized terpenes, little is known about the specific biosynthetic enzymes that are involved especially in the formation of highly functionalized compounds. Novel approaches discussed in this review include metabolic engineering as well as site-directed mutagenesis to expand the natural terpene landscape. Focusing mainly on the validation of successful integration of engineered biosynthetic pathways into optimized terpene producing Escherichia coli , this review shall give an insight in recent progresses regarding manipulation of mostly diterpene synthases.

Anti-Dengue Virus Constituents from Formosan Zoanthid Palythoa mutuki

PubMed Central

Lee, Jin-Ching; Chang, Fang-Rong; Chen, Shu-Rong; Wu, Yu-Hsuan; Hu, Hao-Chun; Wu, Yang-Chang; Backlund, Anders; Cheng, Yuan-Bin

2016-01-01

A new marine ecdysteroid with an α-hydroxy group attaching at C-4 instead of attaching at C-2 and C-3, named palythone A (1), together with eight known compounds (2–9) were obtained from the ethanolic extract of the Formosan zoanthid Palythoa mutuki. The structures of those compounds were mainly determined by NMR spectroscopic data analyses. The absolute configuration of 1 was further confirmed by comparing experimental and calculated circular dichroism (CD) spectra. Anti-dengue virus 2 activity and cytotoxicity of five isolated compounds were evaluated using virus infectious system and [3-(4,5-dimethylthiazol-2-yl)-5-(3-carboxymethoxyphenyl)-2-(4-sulfophenyl)-2H-tetrazolium, inner salt (MTS) assays, respectively. As a result, peridinin (9) exhibited strong antiviral activity (IC50 = 4.50 ± 0.46 μg/mL), which is better than that of the positive control, 2′CMC. It is the first carotene-like substance possessing anti-dengue virus activity. In addition, the structural diversity and bioactivity of the isolates were compared by using a ChemGPS–NP computational analysis. The ChemGPS–NP data suggested natural products with anti-dengue virus activity locate closely in the chemical space. PMID:27517937

Aureonitol, a Fungi-Derived Tetrahydrofuran, Inhibits Influenza Replication by Targeting Its Surface Glycoprotein Hemagglutinin.

PubMed

Sacramento, Carolina Q; Marttorelli, Andressa; Fintelman-Rodrigues, Natalia; de Freitas, Caroline S; de Melo, Gabrielle R; Rocha, Marco E N; Kaiser, Carlos R; Rodrigues, Katia F; da Costa, Gisela L; Alves, Cristiane M; Santos-Filho, Osvaldo; Barbosa, Jussara P; Souza, Thiago Moreno L

2015-01-01

The influenza virus causes acute respiratory infections, leading to high morbidity and mortality in groups of patients at higher risk. Antiviral drugs represent the first line of defense against influenza, both for seasonal infections and pandemic outbreaks. Two main classes of drugs against influenza are in clinical use: M2-channel blockers and neuraminidase inhibitors. Nevertheless, because influenza strains that are resistant to these antivirals have been described, the search for novel compounds with different mechanisms of action is necessary. Here, we investigated the anti-influenza activity of a fungi-derived natural product, aureonitol. This compound inhibited influenza A and B virus replication. This compound was more effective against influenza A(H3N2), with an EC50 of 100 nM. Aureonitol cytoxicity was also very low, with a CC50 value of 1426 μM. Aureonitol inhibited influenza hemagglutination and, consequently, significantly impaired virus adsorption. Molecular modeling studies revealed that aureonitol docked in the sialic acid binding site of hemagglutinin, forming hydrogen bonds with highly conserved residues. Altogether, our results indicate that the chemical structure of aureonitol is promising for future anti-influenza drug design.

Aureonitol, a Fungi-Derived Tetrahydrofuran, Inhibits Influenza Replication by Targeting Its Surface Glycoprotein Hemagglutinin

PubMed Central

Sacramento, Carolina Q.; Marttorelli, Andressa; Fintelman-Rodrigues, Natalia; de Freitas, Caroline S.; de Melo, Gabrielle R.; Rocha, Marco E. N.; Kaiser, Carlos R.; Rodrigues, Katia F.; da Costa, Gisela L.; Alves, Cristiane M.; Santos-Filho, Osvaldo; Barbosa, Jussara P.; Souza, Thiago Moreno L.

2015-01-01

The influenza virus causes acute respiratory infections, leading to high morbidity and mortality in groups of patients at higher risk. Antiviral drugs represent the first line of defense against influenza, both for seasonal infections and pandemic outbreaks. Two main classes of drugs against influenza are in clinical use: M2-channel blockers and neuraminidase inhibitors. Nevertheless, because influenza strains that are resistant to these antivirals have been described, the search for novel compounds with different mechanisms of action is necessary. Here, we investigated the anti-influenza activity of a fungi-derived natural product, aureonitol. This compound inhibited influenza A and B virus replication. This compound was more effective against influenza A(H3N2), with an EC50 of 100 nM. Aureonitol cytoxicity was also very low, with a CC50 value of 1426 μM. Aureonitol inhibited influenza hemagglutination and, consequently, significantly impaired virus adsorption. Molecular modeling studies revealed that aureonitol docked in the sialic acid binding site of hemagglutinin, forming hydrogen bonds with highly conserved residues. Altogether, our results indicate that the chemical structure of aureonitol is promising for future anti-influenza drug design. PMID:26462111

Secondary organic aerosol formation and composition from the photo-oxidation of methyl chavicol (estragole)

NASA Astrophysics Data System (ADS)

Pereira, K. L.; Hamilton, J. F.; Rickard, A. R.; Bloss, W. J.; Alam, M. S.; Camredon, M.; Muñoz, A.; Vázquez, M.; Borrás, E.; Ródenas, M.

2014-06-01

The increasing demand for palm oil for uses in biofuel and food products is leading to rapid expansion of oil palm agriculture. Methyl chavicol (also known as estragole and 1-allyl-4-methoxybenzene) is an oxygenated biogenic volatile organic compound (VOC) that was recently identified as the main floral emission from an oil palm plantation in Malaysian Borneo. The emissions of methyl chavicol observed may impact regional atmospheric chemistry, but little is known of its ability to form secondary organic aerosol (SOA). The photo-oxidation of methyl chavicol was investigated at the European Photoreactor chamber as a part of the atmospheric chemistry of methyl chavicol (ATMECH) project. Aerosol samples were collected using a particle into liquid sampler (PILS) and analysed offline using an extensive range of instruments including; high-performance liquid chromatography mass spectrometry (HPLC-ITMS), high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (HPLC-QTOFMS) and Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). The SOA yield was determined as 18 and 29% for an initial VOC mixing ratio of 212 and 460 ppbv (parts per billion by volume) respectively; using a VOC:NOx ratio of ~5:1. In total, 59 SOA compounds were observed and the structures of 10 compounds have been identified using high-resolution tandem mass spectrometry. The addition of hydroxyl and/or nitro-functional groups to the aromatic ring appears to be an important mechanistic pathway for aerosol formation. This results in the formation of compounds with both low volatility and high O:C ratios, where functionalisation rather than fragmentation is mainly observed as a result of the stability of the ring. The SOA species observed can be characterised as semi-volatile to low-volatility oxygenated organic aerosol (SVOOA and LVOOA) components and therefore may be important in aerosol formation and growth.

Runoff of genotoxic compounds in river basin sediment under the influence of contaminated soils.

PubMed

da Costa, Thatiana Cappi; de Brito, Kelly Cristina Tagliari; Rocha, Jocelita Aparecida Vaz; Leal, Karen Alam; Rodrigues, Maria Lucia Kolowski; Minella, Jean Paolo Gomes; Matsumoto, Silvia Tamie; Vargas, Vera Maria Ferrão

2012-01-01

Contaminated sites must be analyzed as a source of hazardous compounds in the ecosystem. Contaminant mobility in the environment may affect sources of surface and groundwater, elevating potential risks. This study looked at the genotoxic potential of samples from a contaminated site on the banks of the Taquari River, RS, Brazil, where potential environmental problems had been identified (pentachlorophenol, creosote and hydrosalt CCA). Samplers were installed at the site to investigate the drainage material (water and particulate soil matter) collected after significant rainfall events. Organic extracts of this drained material, sediment river samples of the Taquari River (interstitial water and sediment organic extracts) were evaluated by the Salmonella/microsome assay to detect mutagenicity and by Allium cepa bioassays (interstitial water and whole sediment samples) to detect chromosomal alterations. Positive mutagenicity results in the Salmonella/microsome assay of the material exported from the area indicate that contaminant mixtures may have drained into the Taquari River. This was confirmed by the similarity of mutagenic responses (frameshift indirect mutagens) of organic extracts from soil and river sediment exported from the main area under the influence of the contaminated site. The Allium cepa test showed significant results of cytotoxicity, mutagenic index and chromosome aberration in the area under the same influence. However, it also showed the same similarity in positive results at an upstream site, which probably meant different contaminants. Chemical compounds such as PAHs, PCF and chromium, copper and arsenic were present in the runoff of pollutants characteristically found in the area. The strategy employed using the Salmonella/microsome assay to evaluate effects of complex contaminant mixtures, together with information about the main groups of compounds present, allowed the detection of pollutant dispersion routes from the contaminated site to the Taquari River sediment. Copyright © 2011 Elsevier Inc. All rights reserved.

Comparison of Compounded, Generic, and Innovator-Formulated Itraconazole in Dogs and Cats.

PubMed

Renschler, Janelle; Albers, Amanda; Sinclair-Mackling, Hanna; Wheat, Lawrence Joseph

2018-05-14

The triazole antifungal itraconazole may be cost prohibitive in brand name form; therefore, compounded and generic products are often used as alternatives. Itraconazole blood concentrations have not been studied in clinical patients receiving these formulations. Itraconazole bioassay was performed on serum/plasma from 95 dogs and 20 cats receiving itraconazole (compounded from bulk powder, generic pelletized, or brand name) for systemic mycosis treatment. Mean itraconazole concentration was lower in the compounded group (n = 42) as compared with the generic (n = 40) or brand name (n = 33) groups (0.5 µg/mL versus 8.3 µg/mL and 6.5 µg/mL, respectively; P < .001). No statistical difference was observed between itraconazole concentrations in the generic and brand name groups. Forty animals (95.2%) in the compounded group had subtherapeutic (<1.0 µg/mL) values. All cats in this group (n = 10) had undetectable itraconazole concentrations. Some animals in the generic and brand name groups had subtherapeutic values (12.5 and 12.1%, respectively) or potentially toxic values (>10 µg/mL; 37.5 and 24%, respectively). Compounded itraconazole should be avoided, but generic itraconazole appears to serve as a reasonable alternative to brand name itraconazole. Therapeutic drug monitoring may be beneficial in all cases.

Tyrosine-like condensed derivatives as tyrosinase inhibitors.

PubMed

Matos, Maria João; Santana, Lourdes; Uriarte, Eugenio; Serra, Silvia; Corda, Marcella; Fadda, Maria Benedetta; Era, Benedetta; Fais, Antonella

2012-05-01

We report the pharmacological evaluation of a new series of 3-aminocoumarins differently substituted with hydroxyl groups, which have been synthesized because they include in their structures the tyrosine fragment (tyrosine-like compounds), with the aim of discovering structural features necessary for tyrosinase inhibitory activity. The synthesized compounds 4 and 7-9 were evaluated in vitro as mushroom tyrosinase inhibitors. Two of the described compounds showed lower IC50 (concentration giving 50% inhibition of tyrosinase activity) than umbelliferone, used as a reference compound. Compound 7 (IC50=53µm) was the best tyrosinase inhibitor of this small series, having an IC50 value 10-fold lower than umbelliferone. Compound 7 (3-amino-7-hydroxycoumarin) had amino and hydroxyl groups precisely mimicking the same positions that both groups occupy on the tyrosine molecule. © 2012 The Authors. JPP © 2012 Royal Pharmaceutical Society.

In vitro anti-mycobacterial activity of nine medicinal plants used by ethnic groups in Sonora, Mexico

PubMed Central

2013-01-01

Background Sonoran ethnic groups (Yaquis, Mayos, Seris, Guarijíos, Pimas, Kikapúes and Pápagos) use mainly herbal based preparations as their first line of medicinal treatment. Among the plants used are those with anti-tuberculosis properties; however, no formal research is available. Methods Organic extracts were obtained from nine medicinal plants traditionally used by Sonoran ethnic groups to treat different kinds of diseases; three of them are mainly used to treat tuberculosis. All of the extracts were tested against Mycobacterium tuberculosis H37Rv using the Alamar Blue redox bioassay. Results Methanolic extracts from Ambrosia confertiflora, Ambrosia ambrosioides and Guaiacum coulteri showed minimal inhibitory concentration (MIC) values of 200, 790 and 1000 μg/mL, respectively, whereas no effect was observed with the rest of the methanolic extracts at the concentrations tested. Chloroform, dichloromethane, and ethyl acetate extracts from Ambrosia confertiflora showed a MIC of 90, 120 and 160 μg/mL, respectively. Conclusions A. confertiflora and A. ambrosioides showed the best anti-mycobacterial activity in vitro. The activity of Guaiacum coulteri is consistent with the traditional use by Sonoran ethnic groups as anti-tuberculosis agent. For these reasons, it is important to investigate a broader spectrum of medicinal plants in order to find compounds active against Mycobacterium tuberculosis. PMID:24267469

Pharmacokinetics, brain distribution and plasma protein binding of carbamazepine and nine derivatives: new set of data for predictive in silico ADME models.

PubMed

Fortuna, Ana; Alves, Gilberto; Soares-da-Silva, Patrício; Falcão, Amílcar

2013-11-01

In silico approaches to predict absorption, distribution, metabolism and excretion (ADME) of new drug candidates are gaining a relevant importance in drug discovery programmes. When considering particularly the pharmacokinetics during the development of oral antiepileptic drugs (AEDs), one of the most prominent goals is designing compounds with good bioavailability and brain penetration. Thus, it is expected that in silico models able to predict these features may be applied during the early stages of AEDs discovery. The present investigation was mainly carried out in order to generate in vivo pharmacokinetic data that can be utilized for development and validation of in silico models. For this purpose, a single dose of each compound (1.4mmol/kg) was orally administered to male CD-1 mice. After quantifying the parent compound and main metabolites in plasma and brain up to 12h post-dosing, a non-compartmental pharmacokinetic analysis was performed and the corresponding brain/plasma ratios were calculated. Moreover the plasma protein binding was estimated in vitro applying the ultrafiltration procedure. The present in vivo pharmacokinetic characterization of the test compounds and corresponding metabolites demonstrated that the metabolism extensively compromised the in vivo activity of CBZ derivatives and their toxicity. Furthermore, it was clearly evidenced that the time to reach maximum peak concentration, bioavailability (given by the area under the curve) and metabolic stability (given by the AUC0-12h ratio of the parent compound and total systemic drug) influenced the in vivo pharmacological activities and must be considered as primary parameters to be investigated. All the test compounds presented brain/plasma ratios lower than 1.0, suggesting that the blood-brain barrier restricts drug entry into the brain. In agreement with in vitro studies already performed within our research group, CBZ, CBZ-10,11-epoxide and oxcarbazepine exhibited the highest brain/plasma ratios (>0.50), followed by eslicarbazepine, R-licarbazepine, trans-diol and BIA 2-024 (ratios within 0.05-0.50). BIA 2-265 was not found in the biophase, probably due to its high plasma-protein bound fraction (>90%) herein revealed for the first time. The comparative in vivo pharmacokinetic data obtained in the present work might be usefully applied in the context of discovery of new antiepileptic drugs that are derivatives of CBZ. Copyright © 2013 Elsevier B.V. All rights reserved.

Conversion of sulfur compounds and microbial community in anaerobic treatment of fish and pork waste.

PubMed

He, Ruo; Yao, Xing-Zhi; Chen, Min; Ma, Ruo-Chan; Li, Hua-Jun; Wang, Chen; Ding, Shen-Hua

2018-06-01

Volatile sulfur compounds (VSCs) are not only the main source of malodor in anaerobic treatment of organic waste, but also pose a threat to human health. In this study, VSCs production and microbial community was investigated during the anaerobic degradation of fish and pork waste. The results showed that after the operation of 245 days, 94.5% and 76.2% of sulfur compounds in the fish and pork waste was converted into VSCs. Among the detected VSCs including H 2 S, carbon disulfide, methanethiol, ethanethiol, dimethyl sulfide, dimethyl disulfide and dimethyl trisulfide, methanethiol was the major component with the maximum concentration of 4.54% and 3.28% in the fish and pork waste, respectively. The conversion of sulfur compounds including total sulfur, SO 4 2- -S, S 2- , methionine and cysteine followed the first-order kinetics. Miseq sequencing analysis showed that Acinetobacter, Clostridium, Proteus, Thiobacillus, Hyphomicrobium and Pseudomonas were the main known sulfur-metabolizing microorganisms in the fish and pork waste. The C/N value had most significant influence on the microbial community in the fish and pork waste. A main conversion of sulfur compounds with CH 3 SH as the key intermediate was firstly hypothesized during the anaerobic degradation of fish and pork waste. These findings are helpful to understand the conversion of sulfur compounds and to develop techniques to control ordor pollution in the anaerobic treatment of organic waste. Copyright © 2018 Elsevier Ltd. All rights reserved.

Manmade organic compounds in the surface waters of the United States: a review of current understanding

USGS Publications Warehouse

Smith, James A.; Witkowski, Patrick J.; Fusillo, Thomas V.

1987-01-01

This report reviews the occurrence and distribution of manmade organic compounds in the surface waters of the United States. On the basis of their aqueous solubilities, nonionic organic compounds partition themselves between water, dissolved organic matter, particulate organic matter, and the lipid reservoirs of aquatic organisms. Ionized organic compounds can be absorbed to sediments, thereby reducing their aqueous concentrations. Transformation processes of photolysis, hydrolysis, biodegradation, and volatilization can attenuate organic compounds, and attenuation rate commonly follow a first-order kinetic process. Eight groups of manmade organic compounds are discussed: 1. Polychlorinated biphenyls and organochlorine insecticides, 2. Carbamate and organophosphorus insecticides, 3. Herbicides, 4. Phenols, 5. Halogenated aliphatic and monocyclic aromatic hydrocarbons, 6. Phthalate esters, 7. Polychlorinated dibenzo-p-dioxins, and 8. Polycyclic aromatic hydrocarbons. For each compound group, data pertaining to use, production, and properties are presented and discussed. Processes that influence that the environmental fate of each group, as determined primarily through laboratory studies, are reviewed, and important fate processes are identified. Environmental concentrations of compounds from each group in water, biota, and sediment are given to demonstrate representative values for comparison to concentrations determined during ongoing research. Finally, where sufficient data exist, regional and temporal contamination trends in the United States are discussed.

Manmade organic compounds in the surface waters of the United States; a review of current understanding

USGS Publications Warehouse

Smith, James A.; Witkowski, P.J.; Fusillo, Thomas V.

1988-01-01

This report reviews the occurrence and distribution of manmade organic compounds in the surface waters of the United States. On the basis of their aqueous solubilities, nonionic organic compounds partition themselves among water, dissolved organic matter, particulate organic matter, and the lipid reservoirs of aquatic organisms. Ionized organic compounds can be adsorbed to sediments, thereby reducing their aqueous concentrations. Transformation processes of photolysis, hydrolysis, biodegradation, and volatilization can attenuate organic compounds, and attenuation rates commonly follow a first-order kinetic process. Eight groups of manmade organic compounds are discussed: 1. Polychlorinated biphenyls and organochlorine insecticides, 2. Carbamate and organophosphorus insecticides, 3. Herbicides, 4. Phenols, 5. Halogenated aliphatic and monocyclic aromatic hydrocarbons, 6. Phthalate esters, 7. Polychlorinated dibenzo-p-dioxins, and 8. Polycyclic aromatic hydrocarbons. For each compound group, data pertaining to use, production, and properties are presented and discussed. Processes that influence the environmental fate of each group, as determined primarily through laboratory studies, are reviewed, and important fate processes are identified. Environmental concentrations of compounds from each group in water, biota, and sediment are given to demonstrate representative values for comparison with concentrations determined during ongoing research. Finally, where data are sufficient, regional and temporal contamination trends in the United States are discussed.

Polymerization catalysts containing electron-withdrawing amide ligands

DOEpatents

Watkin, John G.; Click, Damon R.

2002-01-01

The present invention describes methods of making a series of amine-containing organic compounds which are used as ligands for group 3-10 and lanthanide metal compounds. The ligands have electron-withdrawing groups bonded to them. The metal compounds, when combined with a cocatalyst, are catalysts for the polymerization of olefins.

Molecular glass positive i-line photoresist materials containing 2,1,4-DNQ and acid labile group

NASA Astrophysics Data System (ADS)

Wang, Liyuan; Yu, Jinxing; Xu, Na

2010-04-01

Recent years increasing attention has been given to molecular glass resist materials. In this paper, maleopimaric acid, cycloaddition reaction product of rosin with maleic anhydride, was reacted with hydroxylamine and then further esterified with 2-diazo-1-naphthoquinone-4-sulfonyl chloride to give N-hydroxy maleopimarimide sulfonate. The carboxylic acid group of the compound was then protected by the reaction of this compound with vinyl ethyl ether or dihydropyran. Thus obtained compounds were amorphous. When irradiated with i-line light, the 2,1,4-DNQ group undergo photolysis not only to give off nitrogen gas but also generate sulfonic acid which can result in the decomposition of the acid labile group. So, a novel chemically amplified positive i-line molecular glass photoresists can be formed by the compound and other acidolytic molecular glass compounds. The lithographic performance of the resist materials is evaluated.

Structure-activity relationship study and optimisation of 2-aminopyrrole-1-benzyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile as a broad spectrum metallo-β-lactamase inhibitor.

PubMed

McGeary, Ross P; Tan, Daniel T C; Selleck, Christopher; Monteiro Pedroso, Marcelo; Sidjabat, Hanna E; Schenk, Gerhard

2017-09-08

A SAR study on derivatives of 2-amino-1-benzyl-4,5-diphenyl-1H-pyrrole-3-carbonitrile 5a revealed that the 3-carbonitrile group, vicinal 4,5-diphenyl and N-benzyl side chains of the pyrrole are important for the inhibitory potencies of these compounds against members representing the three main subclasses of metallo-β-lactamases (MBLs), i.e. IMP-1 (representing the B1 subgroup), CphA (B2) and AIM-1 (B3). Coupling of 5a with a series of acyl chlorides and anhydrides led to the discovery of two N-acylamide derivatives, 10 and 11, as the two most potent IMP-1 inhibitors in this series. However, these compounds are less effective towards CphA and AIM-1. The N-benzoyl derivative of 5a retained potent in vitro activity against each of MBLs tested (with inhibition constants in the low μM range). Importantly, this compound also significantly enhanced the sensitivity of IMP-1, CphA- or AIM-1-producing cell cultures towards meropenem. This compound presents a promising starting point for the development of a universal MBL inhibitor, targeting members of each of the major subgroups of this family of enzymes. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Combination of uniform design with artificial neural network coupling genetic algorithm: an effective way to obtain high yield of biomass and algicidal compound of a novel HABs control actinomycete

PubMed Central

2014-01-01

Controlling harmful algae blooms (HABs) using microbial algicides is cheap, efficient and environmental-friendly. However, obtaining high yield of algicidal microbes to meet the need of field test is still a big challenge since qualitative and quantitative analysis of algicidal compounds is difficult. In this study, we developed a protocol to increase the yield of both biomass and algicidal compound present in a novel algicidal actinomycete Streptomyces alboflavus RPS, which kills Phaeocystis globosa. To overcome the problem in algicidal compound quantification, we chose algicidal ratio as the index and used artificial neural network to fit the data, which was appropriate for this nonlinear situation. In this protocol, we firstly determined five main influencing factors through single factor experiments and generated the multifactorial experimental groups with a U15(155) uniform-design-table. Then, we used the traditional quadratic polynomial stepwise regression model and an accurate, fully optimized BP-neural network to simulate the fermentation. Optimized with genetic algorithm and verified using experiments, we successfully increased the algicidal ratio of the fermentation broth by 16.90% and the dry mycelial weight by 69.27%. These results suggested that this newly developed approach is a viable and easy way to optimize the fermentation conditions for algicidal microorganisms. PMID:24886410

Combination of uniform design with artificial neural network coupling genetic algorithm: an effective way to obtain high yield of biomass and algicidal compound of a novel HABs control actinomycete.

PubMed

Cai, Guanjing; Zheng, Wei; Yang, Xujun; Zhang, Bangzhou; Zheng, Tianling

2014-05-24

Controlling harmful algae blooms (HABs) using microbial algicides is cheap, efficient and environmental-friendly. However, obtaining high yield of algicidal microbes to meet the need of field test is still a big challenge since qualitative and quantitative analysis of algicidal compounds is difficult. In this study, we developed a protocol to increase the yield of both biomass and algicidal compound present in a novel algicidal actinomycete Streptomyces alboflavus RPS, which kills Phaeocystis globosa. To overcome the problem in algicidal compound quantification, we chose algicidal ratio as the index and used artificial neural network to fit the data, which was appropriate for this nonlinear situation. In this protocol, we firstly determined five main influencing factors through single factor experiments and generated the multifactorial experimental groups with a U15(155) uniform-design-table. Then, we used the traditional quadratic polynomial stepwise regression model and an accurate, fully optimized BP-neural network to simulate the fermentation. Optimized with genetic algorithm and verified using experiments, we successfully increased the algicidal ratio of the fermentation broth by 16.90% and the dry mycelial weight by 69.27%. These results suggested that this newly developed approach is a viable and easy way to optimize the fermentation conditions for algicidal microorganisms.

Aglaiabbrevins A-D, New Prenylated Bibenzyls from the Leaves of Aglaia abbreviata with Potent PTP1B Inhibitory Activity.

PubMed

Sun, Pan; Jiang, Chang-Sheng; Zhang, Yi; Liu, Ai-Hong; Liang, Tong-Jun; Li, Jia; Guo, Yue-Wei; Jiang, Jian-Mei; Mao, Shui-Chun; Wang, Bin

2017-01-01

Four new prenylated bibenzyls, named aglaiabbrevins A-D (2, 4-6), were isolated from the leaves of Aglaia abbreviata, along with two known related analogues, 3,5-dihydroxy-2-[3,7-dimethyl-2(E),6-octadienyl]bibenzyl (7) and 3,5-dihydroxy-2-(3-methyl-2-butenyl)bibenzyl (8). The structures of the new compounds were elucidated on the basis of extensive spectroscopic experiments, mainly one and two dimensional (1D- and 2D)-NMR, and the absolute configuration of 5 was determined by the measurement of specific rotation. The isolated compounds were evaluated for their protein tyrosine phosphatase-1B (PTP1B) inhibitory activity. The results showed that compounds 5-7 exhibited more potent PTP1B inhibitory effects with IC 50 values of 2.58±0.52, 2.44±0.35, and 2.23±0.14 µM, respectively, than the positive control oleanolic acid (IC 50 =2.74±0.20 µM). On the basis of the data obtained, these bibenzyls with the longer C-2 prenyl groups may be considered as potential lead compounds for the development of new anti-obesity and anti-diabetic agents. Also, the PTP1B inhibitory effects for prenylated bibenzyls are being reported for the first time.

Plastic waste to liquid oil through catalytic pyrolysis using natural and synthetic zeolite catalysts.

PubMed

Miandad, R; Barakat, M A; Rehan, M; Aburiazaiza, A S; Ismail, I M I; Nizami, A S

2017-11-01

This study aims to examine the catalytic pyrolysis of various plastic wastes in the presence of natural and synthetic zeolite catalysts. A small pilot scale reactor was commissioned to carry out the catalytic pyrolysis of polystyrene (PS), polypropylene (PP), polyethylene (PE) and their mixtures in different ratios at 450°C and 75min. PS plastic waste resulted in the highest liquid oil yield of 54% using natural zeolite and 50% using synthetic zeolite catalysts. Mixing of PS with other plastic wastes lowered the liquid oil yield whereas all mixtures of PP and PE resulted in higher liquid oil yield than the individual plastic feedstocks using both catalysts. The GC-MS analysis revealed that the pyrolysis liquid oils from all samples mainly consisted of aromatic hydrocarbons with a few aliphatic hydrocarbon compounds. The types and amounts of different compounds present in liquid oils vary with some common compounds such as styrene, ethylbenzene, benzene, azulene, naphthalene, and toluene. The FT-IR data also confirmed that liquid oil contained mostly aromatic compounds with some alkanes, alkenes and small amounts of phenol group. The produced liquid oils have high heating values (HHV) of 40.2-45MJ/kg, which are similar to conventional diesel. The liquid oil has potential to be used as an alternative source of energy or fuel production. Copyright © 2017 Elsevier Ltd. All rights reserved.

Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bachhuber, Frederik; School of Chemical Sciences, University of Auckland, Private Bag 92019, Auckland; Krach, Alexander

2015-03-15

Pyrite-type and related systems appear for a wide range of binary and ternary combinations of transition metals and main group elements that form Zintl type dumbbell anion units. Those representatives with 20 valence electrons exhibit an extraordinary structural flexibility and interesting properties as low-gap semiconductors or thermoelectric and electrode materials. This work is devoted to the systematic exploration of novel compounds within the class of MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te) by means of density functional calculations. Their preferred structures are predicted from an extended scheme of colored pyrites and marcasites. To determine theirmore » stabilities, competing binary MT{sub 2} and MCh{sub 2} boundary phases are taken into account as well as ternary M{sub 3}T{sub 2}Ch{sub 2} and M{sub 2}T{sub 3}Ch{sub 3} systems. Recently established stability diagrams are presented to account for MTCh ordering phenomena with a focus on a not-yet-reported ordering variant of the NiAs{sub 2} type. Due to the good agreement with experimental data available for several PtTCh systems, the predictions for the residual systems are considered sufficiently accurate. - Graphical abstract: Compositional and structural stability of MTCh compounds is investigated from first principle calculations. A conceptional approach is presented to study and predict novel stable and metastable compounds and structures of low gap semiconductors with TCh dumbbell units that are isoelectronic and structurally related to pyrite (FeS{sub 2}). - Highlights: • Study of compositional stability of MTCh vs. M{sub 3}T{sub 2}Ch{sub 2} and M{sub 2}T{sub 3}Ch{sub 3} compounds. • Study of structural stability of known and novel MTCh compounds. • Prediction of novel stable and metastable structures and compounds isoelectronic to pyrite, FeS{sub 2}.« less

Genetic diversity of sea-island cotton (Gossypium barbadense) revealed by mapped SSRs.

PubMed

Wang, X Q; Feng, C H; Lin, Z X; Zhang, X L

2011-12-08

In order to evaluate the genetic diversity of sea-island cotton (Gossypium barbadense), 237 commonly mapped SSR markers covering the cotton genome were used to genotype 56 sea-island cotton accessions. A total of 218 polymorphic primer pairs (91.98%) amplified 361 loci, with a mean of 1.66 loci. Polymorphism information content values of the SSR primers ranged from 0.035 to 0.862, with a mean of 0.320. The highest mean polymorphism information content value for the SSR motifs was from a compound motif (0.402), and for the chromosomes it was Chr10 (0.589); the highest ratio of polymorphic primers in Xinjiang accessions was from Chr21 (83.33%). Genetic diversity was high in Xinjiang accessions. AMOVA showed that variation was 8 and 92% among populations and within populations, respectively. The 56 sea-island accessions were divided into three groups in the UPGMA dendrogram: Xinhai5 was in the first group; accessions from Xinjiang, except the five main ones, were in the second group, and the other 34 accessions were in the third group. Accessions from the former Soviet Union and Xinjiang main accessions were closely related. Both PCA and UPGMA confirmed that Xinhai5 was distinct from the other accessions, and accessions from Xinjiang were in an independent group. Given the differences between principal components analysis and UPGMA results, it is necessary to combine molecular markers and pedigree information so that genetic diversity can be objectively analyzed.

Relationship between reaction rate constants of organic pollutants and their molecular descriptors during Fenton oxidation and in situ formed ferric-oxyhydroxides.

PubMed

Jia, Lijuan; Shen, Zhemin; Su, Pingru

2016-05-01

Fenton oxidation is a promising water treatment method to degrade organic pollutants. In this study, 30 different organic compounds were selected and their reaction rate constants (k) were determined for the Fenton oxidation process. Gaussian09 and Material Studio software sets were used to carry out calculations and obtain values of 10 different molecular descriptors for each studied compound. Ferric-oxyhydroxide coagulation experiments were conducted to determine the coagulation percentage. Based upon the adsorption capacity, all of the investigated organic compounds were divided into two groups (Group A and Group B). The percentage adsorption of organic compounds in Group A was less than 15% (wt./wt.) and that in the Group B was higher than 15% (wt./wt.). For Group A, removal of the compounds by oxidation was the dominant process while for Group B, removal by both oxidation and coagulation (as a synergistic process) took place. Results showed that the relationship between the rate constants (k values) and the molecular descriptors of Group A was more pronounced than for Group B compounds. For the oxidation-dominated process, EHOMO and Fukui indices (f(0)x, f(-)x, f(+)x) were the most significant factors. The influence of bond order was more significant for the synergistic process of oxidation and coagulation than for the oxidation-dominated process. The influences of all other molecular descriptors on the synergistic process were weaker than on the oxidation-dominated process. Copyright © 2015. Published by Elsevier B.V.

Lead‐Free Hybrid Perovskite Absorbers for Viable Application: Can We Eat the Cake and Have It too?

PubMed Central

Liang, Lusheng

2017-01-01

Abstract Many years since the booming of research on perovskite solar cells (PSCs), the hybrid perovskite materials developed for photovoltaic application form three main categories since 2009: (i) high‐performance unstable lead‐containing perovskites, (ii) low‐performance lead‐free perovskites, and (iii) moderate performance and stable lead‐containing perovskites. The search for alternative materials to replace lead leads to the second group of perovskite materials. To date, a number of these compounds have been synthesized and applied in photovoltaic devices. Here, lead‐free hybrid light absorbers used in PV devices are focused and their recent developments in related solar cell applications are reviewed comprehensively. In the first part, group 14 metals (Sn and Ge)‐based perovskites are introduced with more emphasis on the optimization of Sn‐based PSCs. Then concerns on halide hybrids of group 15 metals (Bi and Sb) are raised, which are mainly perovskite derivatives. At the same time, transition metal Cu‐based perovskites are also referred. In the end, an outlook is given on the design strategy of lead‐free halide hybrid absorbers for photovoltaic applications. It is believed that this timely review can represent our unique view of the field and shed some light on the direction of development of such promising materials. PMID:29610719

Lead-Free Hybrid Perovskite Absorbers for Viable Application: Can We Eat the Cake and Have It too?

PubMed

Liang, Lusheng; Gao, Peng

2018-02-01

Many years since the booming of research on perovskite solar cells (PSCs), the hybrid perovskite materials developed for photovoltaic application form three main categories since 2009: (i) high-performance unstable lead-containing perovskites, (ii) low-performance lead-free perovskites, and (iii) moderate performance and stable lead-containing perovskites. The search for alternative materials to replace lead leads to the second group of perovskite materials. To date, a number of these compounds have been synthesized and applied in photovoltaic devices. Here, lead-free hybrid light absorbers used in PV devices are focused and their recent developments in related solar cell applications are reviewed comprehensively. In the first part, group 14 metals (Sn and Ge)-based perovskites are introduced with more emphasis on the optimization of Sn-based PSCs. Then concerns on halide hybrids of group 15 metals (Bi and Sb) are raised, which are mainly perovskite derivatives. At the same time, transition metal Cu-based perovskites are also referred. In the end, an outlook is given on the design strategy of lead-free halide hybrid absorbers for photovoltaic applications. It is believed that this timely review can represent our unique view of the field and shed some light on the direction of development of such promising materials.

A DSC and FTIR spectroscopic study of the effects of the epimeric 4-cholesten-3-ols and 4-cholesten-3-one on the thermotropic phase behaviour and organization of dipalmitoylphosphatidylcholine bilayer membranes: comparison with their 5-cholesten analogues.

PubMed

Benesch, Matthew G K; Mannock, David A; Lewis, Ruthven N A H; McElhaney, Ronald N

2014-01-01

We present the results of a comparative differential calorimetric and Fourier transform infrared spectroscopic study of the effect of cholesterol and five of its analogues on the thermotropic phase behaviour and organization of dipalmitoylphosphatidylcholine bilayer membranes. These sterols/steroids differ in both the nature and stereochemistry of the polar head group at C3 (βOH, αOH or C=O) and in the position of the double bond (C4-C5 in ring A or C5-C6 in ring B). In the three Δ(5) sterols/steroid series, the concentration of these compounds required to abolish the DPPC pretransition, inversely related to their relative ability to disorder gel state DPPC bilayers, decreases in the order βOH>αOH>C=O and these differences in concentration are significant. However, in the Δ(4) series, these concentrations are more similar, regardless of polar head group nature or stereochemistry. Similarly, the residual enthalpy of the main phase transition of DPPC at 50 mol.% sterol/steroid, which is inversely related to the miscibility of these compounds in the DPPC bilayer, also increases in the order βOH>αOH>C=O, but this effect is attenuated in the Δ(4) as opposed to the Δ(5) series. Both of these results indicate that the presence of a double bond at C4-C5 in ring A, as compared to a C5-C6 double bond in ring B, reduces the effect of variations in the structure of the polar group at C3 on the properties of the host DPPC bilayer. The movement of the double bond from C5 to C4 in the two sterol pairs results in a greater decrease in the temperature and enthalpy of both the pretransition and the main phase transition, whereas the opposite result is observed in the ketosteroid pair. Similarly, the ability of these compounds to order the DPPC hydrocarbon chains decreases in the order βOH>αOH>C=O in both series of compounds, but in the two sterol pairs, hydrocarbon chain ordering is greater for the Δ(5) than the Δ(4) sterols, whereas the opposite is the case for the steroid pair. All of these results indicate that the typical effects of sterols/steroids in increasing the packing density and thermal stability of fluid lipid bilayers are optimal when an OH group rather than C=O group is present at C3, and that this OH group is more effective in the equatorial rather than the axial orientation. We can explain all of our sterol results by noting that the shift of the double bond from Δ(5) to Δ(4) introduces of a bend in ring A, which in turn destroys the coplanarity of the steroid fused ring system and reduces the goodness of sterol packing in the host DPPC bilayer. However, this conformational change should also occur in the ketosteroid pair, yet our experimental results indicate that the presence of the Δ(4) double bond is less disruptive than a double bond at Δ(5). We suggest that the presence of keto-enol tautomerism in the conjugated Δ(4) ketosteroid, but not in the nonconjugated Δ(5) compound, may provide additional H-bonding opportunities to adjacent DPPC molecules in the bilayer, which can overcome the unfavourable conformational change in ring A induced by the Δ(4) double bond. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

IDENTIFICATION AND QUANTIFICATION OF AEROSOL POLAR OXYGENATED COMPOUNDS BEARING CARBOXYLIC AND/OR HYDROXYL GROUPS. 1. METHOD DEVELOPMENT

EPA Science Inventory

In this study, a new analytical technique was developed for the identification and quantification of multi-functional compounds containing simultaneously at least one hydroxyl or one carboxylic group, or both. This technique is based on derivatizing first the carboxylic group(s) ...

Semisynthesis, cytotoxicity, antiviral activity, and drug interaction liability of 7-O-methylated analogues of flavonolignans from milk thistle.

PubMed

Althagafy, Hanan S; Graf, Tyler N; Sy-Cordero, Arlene A; Gufford, Brandon T; Paine, Mary F; Wagoner, Jessica; Polyak, Stephen J; Croatt, Mitchell P; Oberlies, Nicholas H

2013-07-01

Silymarin, an extract of the seeds of milk thistle (Silybum marianum), is used as an herbal remedy, particularly for hepatoprotection. The main chemical constituents in silymarin are seven flavonolignans. Recent studies explored the non-selective methylation of one flavonolignan, silybin B, and then tested those analogues for cytotoxicity and inhibition of both cytochrome P450 (CYP) 2C9 activity in human liver microsomes and hepatitis C virus infection in a human hepatoma (Huh7.5.1) cell line. In general, enhanced bioactivity was observed with the analogues. To further probe the biological consequences of methylation of the seven major flavonolignans, a series of 7-O-methylflavonolignans were generated. Optimization of the reaction conditions permitted selective methylation at the phenol in the 7-position in the presence of each metabolite's 4-5 other phenolic and/or alcoholic positions without the use of protecting groups. These 7-O-methylated analogues, in parallel with the corresponding parent compounds, were evaluated for cytotoxicity against Huh7.5.1 cells; in all cases the monomethylated analogues were more cytotoxic than the parent compounds. Moreover, parent compounds that were relatively non-toxic and inactive or weak inhibitors of hepatitis C virus infection had enhanced cytotoxicity and anti-HCV activity upon 7-O-methylation. Also, the compounds were tested for inhibition of major drug metabolizing enzymes (CYP2C9, CYP3A4/5, UDP-glucuronsyltransferases) in pooled human liver or intestinal microsomes. Methylation of flavonolignans differentially modified inhibitory potency, with compounds demonstrating both increased and decreased potency depending upon the compound tested and the enzyme system investigated. In total, these data indicated that monomethylation modulates the cytotoxic, antiviral, and drug interaction potential of silymarin flavonolignans. Copyright © 2013 Elsevier Ltd. All rights reserved.

Phenolic Compounds in Apple (Malus x domestica Borkh.): Compounds Characterization and Stability during Postharvest and after Processing

PubMed Central

Francini, Alessandra; Sebastiani, Luca

2013-01-01

This paper summarizes the information on the occurrence of phenolic compounds in apple (Malus x domestica Borkh.) fruit and juice, with special reference to their health related properties. As phytochemical molecules belonging to polyphenols are numerous, we will focus on the main apples phenolic compounds with special reference to changes induced by apple cultivar, breeding approaches, fruit postharvest and transformation into juice. PMID:26784345

Biodegradation of fluorinated alkyl substances.

PubMed

Frömel, Tobias; Knepper, Thomas P

2010-01-01

The incorporation of fluorine into organic molecules entails both positive and adverse effects. Although fluorine imparts positive and unique properties such as water-and oil-repellency and chemical stability, adverse effects often pervade members of this compound class. A striking property of long perfluoroalkyl chains is their very pronounced environmental persistence. The present review is the first one designed to summarize recent accomplishments in the field of biodegradation of fluorine-containing surfactants, their metabolites, and structural analogs. The pronounced scientific and public interest in these chemicals has given impetus to undertake numerous degradation studies to assess the sources and origins of different fluorinated analog chemical known to exist in the environment. It was shown that biodegradation plays an important role in understanding how fluorinated substances reach the environment and, once they do, what their fate is. Today, PFOS and PFOA are ubiquitously detected as environmental contaminants. Their prominence as contaminants is mainly due to their extreme persistence, which is linked to their perfluoroalkyl chain length. It appears that desulfonation of a highly fluorinated surfactants can be achieved if an α-situated H atom, in relation to the sulfonate group, is present, at least under sulfur-limiting conditions. Molecules that are less heavily fluorinated can show very complex metabolic behavior, as is the case for fluorotelomer alcohols. These compounds are degraded via different but simultaneous pathways, which produce different stable metabolites, one of which is the respective perfluoroalkanoate (8:2-FTOH is transformed to PFOA). Preliminary screening tests indicate that fluorinated functional groups, such as the trifluoromethoxy group and the p-(trifluoromethyl)phenoxy group, may be useful implementations in novel, environmentally benign fluorosurfactants. More specifically, trifluoromethoxy groups constitute a substitute for those that have been used in the past; this functionality is degradable when it appears in structures that are normally subject to biodegradation. Other compounds tested did not meet this criterion. Interdisciplinary investigations on fluorinated surfactants are still very much needed and will certainly continue during the next many years. For instance, the role of fluorinated polymers in contributing small fluorinated molecules to the environmental burden still has not been fully understood.

Bioactive capacity of some Romanian wild edible mushrooms consumed mainly by local communities.

PubMed

Vamanu, Emanuel

2018-02-01

Wild edible mushrooms are considered as a cheap food source, but rich in bioactive compounds, especially in phenolic compounds. The purpose of the study was to determine the antioxidant and antimicrobial activity and the content of polyphenolcarboxylic acids in 10 species of mushrooms commonly used (consumed) in Romania and two controls. The effect against free radicals, lipid peroxidation and reducing power were determined. The antimicrobial effect was revealed on some strains with pathogenic effect by disk diffusion assay. The antioxidant capacity expressed in vitro was correlated both with the presence of the main polyphenolcarboxylic acids, and also with the presence of other bioactive molecules (flavonoids, carotenoid compounds, etc.).

Thiol oxidation by nitrosative stress: Cellular localization in human spermatozoa.

PubMed

Cabrillana, María E; Uribe, Pamela; Villegas, Juana V; Álvarez, Juan; Sánchez, Raúl; Fornés, Miguel W

2016-10-01

Peroxynitrite is a highly reactive nitrogen species and when it is generated at high levels it causes nitrosative stress, an important cause of impaired sperm function. High levels of peroxynitrite have been shown to correlate with decreased semen quality in infertile men. Thiol groups in sperm are mainly found in enzymes, antioxidant molecules, and structural proteins in the axoneme. Peroxynitrite primarily reacts with thiol groups of cysteine-containing proteins. Although it is well known that peroxynitrite oxidizes sulfhydryl groups in sperm, the subcellular localization of this oxidation remains unknown. The main objective of this study was to establish the subcellular localization of peroxynitrite-induced nitrosative stress in thiol groups and its relation to sperm motility in human spermatozoa. For this purpose, spermatozoa from healthy donors were exposed in vitro to 3-morpholinosydnonimine (SIN-1), a compound which generates peroxynitrite. In order to detect peroxynitrite and reduced thiol groups, the fluorescent probes, dihydrorhodamine 123 and monobromobimane (mBBr), were used respectively. Sperm viability was analyzed by propidium iodide staining. Peroxynitrite generation and thiol redox state were monitored by confocal microscopy whereas sperm viability was evaluated by flow cytometry. Sperm motility was analyzed by CASA using the ISAS(®) system. The results showed that exposure of human spermatozoa to peroxynitrite results in increased thiol oxidation which is mainly localized in the sperm head and principal piece regions. Thiol oxidation was associated with motility loss. The high susceptibility of thiol groups to peroxynitrite-induced oxidation could explain, at least in part, the negative effect of reactive nitrogen species on sperm motility. DHR: dihydrorhodamine 123; mBBr: monobromobimane ONOO(-): peroxynitrite RNS: reactive nitrogen species RFI: relative fluorescence intensity SIN-1: 3-morpholinosydnonimine CASA: Computer-Aided Sperm Analysis PARP: poli ADP ribose polimerasa VCL: curvilinear velocity VSL: straight-line velocity VAP: average path velocity PRDXs: peroxiredoxins ODF: outer dense fiber ODF1: outer dense fiber 1 PI: propidium iodide DMSO: dimethyl sulfoxide SD: standard deviation analysis of variance.

Antioxidant Properties and Gastroprotective Effects of 2-(Ethylthio)Benzohydrazones on Ethanol-Induced Acute Gastric Mucosal Lesions in Rats

PubMed Central

Ariffin, Azhar; Abdulla, Mahmood A.; Abdullah, Zanariah

2016-01-01

A series of new 2-(ethylthio)benzohydrazone derivatives (1–6) were prepared and characterised by IR, 1H NMR, and 13C NMR spectroscopy and mass spectrometry. The newly prepared compounds were screened for their in vitro antioxidant activities using free radical scavenging 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) assays. Among them, most powerful antioxidant, compound 1 has been selected in order to illustrate anti-ulcer effect on ethanol-induced gastric mucosal lesions in rats. Four groups of Sprague Dawley rats were respectively treated with 10% Tween 20 as ulcer control group, 20 mg/kg omeprazole as reference group, 50 mg/kg and 100 mg/kg compound 1 as experimental animals. Macroscopically, ulcer control group showed extensive hemorrhagic lesions of gastric mucosa compared with omeprazole or compound 1. Rats pre-treated with compound 1 showed increased in gastric pH and gastric mucus. Histologically, ulcer control group showed severe damage to gastric mucosa with edema and leucocytes infiltration of submucosal layer. In immunohistochemical analysis, rats which were pre-treated with compound 1 showed up-regulation of HSP70 and down-regulation of Bax proteins. In conclusion, the gastroprotective effect of compound 1 may be due to its antioxidant activity, and/or due to up-regulation of HSP70 and down-regulation of Bax protein in stained tissue section. PMID:27272221

Methods for the synthesis of deuterated vinyl pyridine monomers

DOEpatents

Hong, Kunlun; Yang, Jun; Bonnesen, Peter V

2014-02-25

Methods for synthesizing deuterated vinylpyridine compounds of the Formula (1), wherein the method includes: (i) deuterating an acyl pyridine of the Formula (2) in the presence of a metal catalyst and D.sub.2O, wherein the metal catalyst is active for hydrogen exchange in water, to produce a deuterated acyl compound of Formula (3); (ii) reducing the compound of Formula (3) with a deuterated reducing agent to convert the acyl group to an alcohol group, and (iii) dehydrating the compound produced in step (ii) with a dehydrating agent to afford the vinylpyridine compound of Formula (1). The resulting deuterated vinylpyridine compounds are also described.

Methods for the synthesis of deuterated vinyl pyridine monomers

DOEpatents

Hong, Kunlun; Yang, Jun; Bonnesen, Peter V

2015-01-13

Methods for synthesizing deuterated vinylpyridine compounds of the Formula (1), wherein the method includes: (i) deuterating an acyl pyridine of the Formula (2) in the presence of a metal catalyst and D.sub.2O, wherein the metal catalyst is active for hydrogen exchange in water, to produce a deuterated acyl compound of Formula (3); (ii) reducing the compound of Formula (3) with a deuterated reducing agent to convert the acyl group to an alcohol group, and (iii) dehydrating the compound produced in step (ii) with a dehydrating agent to afford the vinylpyridine compound of Formula (1). The resulting deuterated vinylpyridine compounds are also described.

A modified model for calculating lattice thermal expansion of I{sub 2}-IV-VI{sub 3} and I{sub 3}-V-VI{sub 4} tetrahedral compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Omar, M.S.

2007-05-03

A general empirical formula was found for calculating lattice thermal expansion for compounds having their properties extended for compound groups having different mean ionicity as well as more than one type of cation atoms with that of different numbers of them such as I{sub 2}-IV-VI{sub 3} and I{sub 3}-V-VI{sub 4}. The difference in the valence electrons for cations and anions in the compound was used to correlate the deviations caused by the compound ionicity. The ionicity effects, which are due to their different numbers for their types, were also added to the correlation equation. In general, the lattice thermal expansionmore » for a compound semiconductor can be calculated from a relation containing melting point, mean atomic distance and number of valence electrons for the atoms forming the compound. The mean ionicity for the group compounds forming I{sub 2}-IV-VI{sub 3} was found to be 0.323 and 0.785 for the ternary group compounds of I{sub 3}-V-VI{sub 4}.« less

Volatile Composition of Essential Oils from Different Aromatic Herbs Grown in Mediterranean Regions of Spain

PubMed Central

El-Zaeddi, Hussein; Martínez-Tomé, Juan; Calín-Sánchez, Ángel; Burló, Francisco; Carbonell-Barrachina, Ángel A.

2016-01-01

Volatile composition of essential oils from dill, parsley, coriander, and mint were investigated at different harvest dates to determine the most suitable harvest time for each these herbs. Hydrodistillation (HD), using a Deryng system, was used for isolating the essential oils. Isolation and identification of the volatile compounds were performed using gas chromatography-mass spectrometry (GC-MS) instrument. The results of gas chromatography-flame ionization detector (GC-FID) analysis (quantification) showed that the main components in the essential oil of dill shoots were α-phellandrene, dill ether, and β-phellandrene, and the optimal harvest date was D2 (second harvest, fourth week of February 2015). For parsley shoots, the main compounds were 1,3,8-p-menthatriene, β-phellandrene, and P1 (first harvest, third week of November 2014) was the sample with the highest essential oil. For coriander, the main compounds were E-2-dodecenal, dodecanal, and octane and the highest contents were found at C2 (second harvest, 5 February 2015); while, the main two components of mint essential oil were carvone and limonene, and the highest contents were found at M1 (first harvest, second week of December 2014). The present study was the first one reporting data on descriptive sensory analysis of aromatic herbs at this optimal harvest date according to the content of volatile compounds of their essential oils. PMID:28231136

Compound Formulas of Traditional Chinese Medicine for the Common Cold: Systematic Review of Randomized, Placebo-controlled Trials.

PubMed

Li, Guanhong; Cai, Linli; Jiang, Hongli; Dong, Shoujin; Fan, Tao; Liu, Wei; Xie, Li; Mao, Bing

2015-01-01

The common cold is one of the most frequent acute illnesses of the respiratory tract, affecting all age groups. The compound formulas of traditional Chinese medicine (TCM) are frequently used to treat the common cold in China and other parts of the world. Until now, however, the efficacy and safety of compound formulas of TCM for the common cold, studied in comparison with placebos, have not been systematically reviewed. This literature review intended to assess existing evidence of the effectiveness and safety of compound formulas of TCM for the common cold. Randomized, controlled trials (RCTs) comparing compound formulas of TCM with placebos in treating the common cold were included, regardless of publication status. The research team searched the Cochrane Library, PubMed, Embase, the Chinese Biomedical Literature Database, the Chinese Scientific and Technological Periodical Database, the Chinese National Knowledge Infrastructure and the Wangfang Database from their inceptions to December 2013. The team also searched Web sites listing ongoing trials and contacted experts in the field and relevant pharmaceutical companies to locate unpublished materials. Two review authors independently extracted data and assessed the methodological quality of included studies, using the Cochrane risk of bias tool. A total of 6 randomized, double-blind, placebo-controlled trials involving 1502 participants were included. Most trials had a low risk of bias. Five were conducted in mainland China and 1 in Hong Kong; 5 were multicenter clinical trials and 1 was a single-center trial; 4 were published in Chinese and 2 were published in English. Compound formulas of TCM were superior to placebos in reducing disease symptoms, inducing recovery from a TCM syndrome, and increasing quality of life. In addition, the formulas were superior in shortening the duration of the main symptoms, the amount of time for a decline in temperature of at least 0.5°C to occur, and the duration of any fever. The team did not perform a summary meta-analysis due to clinical heterogeneity. No serious adverse event (AE) occurred in either the treatment or the control groups. This systematic review indicated that compound formulas of TCM, compared with placebo, can provide benefits to patients with the common cold, with no serious side effects having been identified in the included trials. However, due to the small number of included studies and of participants and the unclear risk of some biases in the included studies, more high-quality, large-scale RCTs are still warranted to clarify fully the effectiveness and safety of compound formulas of TCM in treating the common cold.

Investigation of pharmaceutical transport in saturated sandy aquifers using column experiments: the effect of pH

NASA Astrophysics Data System (ADS)

Börnick, Hilmar; Boxberger, Norman; Licha, Tobias; Worch, Eckhard

2010-05-01

Due to the development of advanced analytical techniques it is increasingly known that a high number of polar organic trace compounds, particularly residues of pharmaceuticals, occur in the aquatic environment. In contrast to the sources and pathways of such compounds, their impact on ecosystems and their fate in different environmental compartments are comparatively less investigated. Because of the spatial extension and time available, the zone between water and natural solids (e.g. sediments or soil in groundwater zones, bank filtration sites and for soil aquifer treatment) plays an important role in the elimination of anthropogenic trace compounds from water phase. Here, degradation and sorption processes mainly influence the content of trace compounds. Correlations, specific for compound groups, between n-octanol-water distribution coefficients, available from experiment or calculations, and sorption coefficients (e.g. KOC) often allow a suitable prognosis of the transport behavior of organic pollutants in an underground passage. In case of polar, ionizable organic compounds such prediction is problematic and often not possible. Here, besides relatively weak non-polar van der Waals attraction, other interaction mechanisms, such as covalent bonding, complex formation, or ion exchange, can dominate. The latter is closely connected with the type of basic and/or acid groups in a molecule. The degree of protonation could be changed in dependence of type and concentration of other ions and of the acidity constants (pKa) and therefore from pH. Laboratory column studies at different pH value (range from 4 to 8) were carried out using natural sandy sediments from aquifers and model water containing selected pharmaceuticals to investigate the influence of degree of protonation on sorption. Eight different pharmaceuticals were chosen for laboratory column experiments. Their selection was based on the presence of basic/acid functional groups, pKa, high production and consumption rates, and occurrence in environment. The long-term objective of this research is to consider specific interactions such as ion exchange for the improved transport models. Breakthrough experiments show that retardation is significantly influenced by pH for the majority of the selected pharmaceuticals. As a general tendency, it was observed that a decreasing pH caused an enhanced delay. For acidic compounds such as naproxen, this behavior was expected because of the neutral species being the dominating one. The stronger retardation of cationic agents such as atenolol with decreased pH could be explained by additional cation exchange effects. With the exception of atenolol all chosen model compounds show a high stability towards microbial degradation at aerobic conditions. All experiments were repeated at least three times at identical conditions, whereby a good reproducibility was observed. Further experiments are currently performed to characterize pH-depending change of sediment surfaces and to investigate the competitive influence of other presented cations.

Fish, a Mediterranean source of n-3 PUFA: benefits do not justify limiting consumption.

PubMed

Gil, Angel; Gil, Fernando

2015-04-01

Fish is an important source of energy, high-quality proteins, fat, vitamins and minerals. Within lipids, n-3 long-chain PUFA (n-3 LC PUFA), mainly EPA and DHA, play an important role in health promotion and disease prevention. In contrast to the potential health benefits of dietary fish intake, certain chemical pollutants, namely heavy metals and some organic compounds, contained in seafood have emerged as an issue of concern, particularly for frequent fish consumers and sensitive groups of populations. The present review summarises the health benefits and risks of fish consumption. n-3 LC-PUFA are key compounds of cell membranes and play an important role in human health from conception through every stage of human development, maturation and ageing. DHA has a major role in the development of brain and retina during fetal development and the first 2 years of life and positively influences neurodevelopment, mainly visual acuity and cognitive functions. n-3 LC-PUFA are also effective in preventing cardiovascular events (mainly stroke and acute myocardial infarction) especially in persons with high cardiovascular risk. By contrast, there is convincing evidence of adverse neurological/neurodevelopmental outcomes in infants and young children associated with methylmercury exposure during fetal development due to maternal fish consumption during pregnancy. Dioxins and polychlorinated biphenyls present in contaminated fish may also develop a risk for both infants and adults. However, for major health outcomes among adults, the vast majority of epidemiological studies have proven that the benefits of fish intake exceed the potential risks with the exception of a few selected species in sensitive populations.

Metabolomic Fingerprinting of Romaneschi Globe Artichokes by NMR Spectroscopy and Multivariate Data Analysis.

PubMed

de Falco, Bruna; Incerti, Guido; Pepe, Rosa; Amato, Mariana; Lanzotti, Virginia

2016-09-01

Globe artichoke (Cynara cardunculus L. var. scolymus L. Fiori) and cardoon (Cynara cardunculus L. var. altilis DC) are sources of nutraceuticals and bioactive compounds. To apply a NMR metabolomic fingerprinting approach to Cynara cardunculus heads to obtain simultaneous identification and quantitation of the major classes of organic compounds. The edible part of 14 Globe artichoke populations, belonging to the Romaneschi varietal group, were extracted to obtain apolar and polar organic extracts. The analysis was also extended to one species of cultivated cardoon for comparison. The (1) H-NMR of the extracts allowed simultaneous identification of the bioactive metabolites whose quantitation have been obtained by spectral integration followed by principal component analysis (PCA). Apolar organic extracts were mainly based on highly unsaturated long chain lipids. Polar organic extracts contained organic acids, amino acids, sugars (mainly inulin), caffeoyl derivatives (mainly cynarin), flavonoids, and terpenes. The level of nutraceuticals was found to be highest in the Italian landraces Bianco di Pertosa zia E and Natalina while cardoon showed the lowest content of all metabolites thus confirming the genetic distance between artichokes and cardoon. Metabolomic approach coupling NMR spectroscopy with multivariate data analysis allowed for a detailed metabolite profile of artichoke and cardoon varieties to be obtained. Relevant differences in the relative content of the metabolites were observed for the species analysed. This work is the first application of (1) H-NMR with multivariate statistics to provide a metabolomic fingerprinting of Cynara scolymus. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

The ambient organic aerosol soluble in water: Measurements, chemical characterization, and an investigation of sources

NASA Astrophysics Data System (ADS)

Sullivan, Amy P.

This thesis characterizes the ambient fine organic carbon (OC) aerosol and investigates its sources through the development and deployment of new analytical measurement techniques. Recognizing that OC is highly chemically complex, the approach was to develop methods capable of quantitatively measuring a large chemical fraction of the aerosol instead of specific chemical speciation. The focus is on organic compounds that are soluble in water (WSOC) since little is known about its chemical nature. The results from this thesis show that WSOC has mainly two sources: biomass burning and secondary organic aerosol (SOA). In urban areas, WSOC increases with plume age, and tracks other photochemically produced compounds. Chemical analysis of WSOC suggests that in urban Atlanta, the SOA is mainly small-chain aliphatic compounds indirectly linked to vehicle emissions. A method was first developed for quantitative on-line measurements of WSOC by extending the application of the Particle-into-Liquid Sampler (PILS) from inorganic to organic aerosol measurements. In this approach a PILS captures ambient particles into a flow of purified water, which is then forced through a liquid filter and the carbonaceous content quantified on-line by a Total Organic Carbon (TOC) analyzer. An instrument was first developed for ground-based measurements and then modified for airborne deployment. Ground-based measurements at the St. Louis - Midwest Supersite during the summer of 2003 showed that the fraction of OC that is water-soluble can have a highly diurnal pattern with WSOC to OC ratios reaching 0.80 during the day and lows of 0.40 during the night. During extended periods under stagnation pollution events, this pattern was well correlated with ozone concentrations. The results are consistent with formation of SOA. Airborne PILS-TOC measurements from the NOAA WP-3D during the New England Air Quality Study/Intercontinental Transport and Chemical Transformation (NEAQS/ITCT) 2004 program investigated WSOC sources over the northeastern U.S. and Canada. Two main sources were identified: biomass burning emissions from fires in the Alaska/Yukon region and emissions emanating from urban centers. Biomass burning WSOC was correlated with carbon monoxide (CO) and acetonitrile (R 2 > 0.88). Apart from the biomass burning influence, the highest concentrations were at low altitudes in distinct plumes of enhanced particle concentrations from urban centers. WSOC and CO were highly correlated (R2 > 0.78) in these urban plumes. The ratio of the enhancement in WSOC relative to that of CO was found to be low (˜ 3 microg C/m3/ppmv) in plumes that had been in transit for a short time, and increased with plume age, but appeared to level off at ˜32 microg C/m3/ppmv after approximately one day of transport from the sources. The results suggest WSOC in fine particles is produced from compounds co-emitted with CO and that these emissions are rapidly converted to organic particulate matter within ˜1 day following emission. To further chemically investigate the organic constituents of WSOC, a method for group speciation of the WSOC into hydrophilic and hydrophobic fractions has been developed using a XAD-8 resin column. XAD-8 resin coupled with a TOC analyzer allows for direct quantification. Based on laboratory calibrations with atmospherically relevant standards and 13C-NMR ( 13Carbon-Nuclear Magnetic Resonance) analysis, the hydrophilic fraction (compounds that penetrate the XAD-8 with near 100% efficiency at pH 2) is composed of short-chain carboxylic acids and carbonyls and saccharides. The fraction of WSOC retained by XAD-8, termed the hydrophobic fraction, includes aromatic acids, phenols, organic nitrates, cyclic acids, and carbonyls and mono-/dicarboxylic acids with greater than 3 or 4 carbons. Only aromatic compounds (or aromatic-like compounds with similar properties) can subsequently be extracted from XAD-8 with high efficiency and are referred to as the recovered hydrophobic fraction. By coupling a PILS with this technique, on-line measurements of WSOC, hydrophilic WSOC, and hydrophobic WSOC are possible. Urban measurements from St. Louis and Atlanta, on a carbon mass basis, show an increase in the mean WSOC fraction from winter (51%) to summer (61%), due to increases in the hydrophilic WSOC to OC ratio from 0.25 to 0.35. During a summer Atlanta PM event, WSOC to OC was 0.75, driven largely by increases in the hydrophilic WSOC fraction. The results are consistent with the view that in the summer there are increased amounts of oxygenated polar compounds, that are mainly hydrophilic and possibly from SOA production. These compounds can account for an even larger fraction of OC during stagnation events. The XAD-8 resin can also be used in the first step of a two-step off-line method to isolate chemical fractions of ambient organic aerosol based on acid, neutral, and basic functional groups. The second step is a newly developed method involving size-exclusion chromatography (SEC) to separate the hydrophilic WSOC and recovered hydrophobic WSOC compounds by organic functional group. Calibrations show that hydrophilic WSOC separates into short-chain aliphatic acids, neutrals (e.g. saccharides, polyols, and short-chain carbonyls), and organic bases. The recovered hydrophobic compounds are separated into acids (e.g., aromatic) and neutrals (e.g., phenols). Comparisons are made between XAD-8/SEC results from urban Atlanta summer and winter, and biomass burning samples. During the summer in Atlanta, approximately 20% of the OC (on a carbon mass basis) is due to hydrophilic aliphatic acids and recovered hydrophobic acids. The hydrophilic aliphatic acids are additionally the largest isolated fraction of Atlanta summer WSOC (29% microg C/microg C), suggesting aliphatic acids of less than C4 or C5 are the dominant SOA product, and are also correlated with the recovered hydrophobic acids (R2 = 0.74), elemental carbon (R2 = 0.64), CO (R2 = 0.73), and VOCs (Volatile Organic Compounds) expected from mobile source emissions such as isopentane (R2 = 0.67) and acetylene (R2 = 0.61). Biomass burning samples, however, were dominated by the hydrophilic and recovered hydrophobic neutral compounds. In the winter, when the WSOC is much lower, the samples tended to be a combination of the other two sample types. Combining the results of these various WSOC measurements over Atlanta and its surrounding regions, the data indicate that the source of WSOC is indirectly linked to vehicle emissions. Aircraft measurements show that WSOC is correlated with CO over large regions, and that the ratio of the metropolitan Atlanta DeltaWSOC/DeltaCO is similar to that in urban plumes in the northeastern U.S. Over a wide geographical region (˜100 km) WSOC is comprised of three major chemical groups (> 70%) that increase in concentration under more polluted conditions, and appear to be linked to a similar source. The fraction of the organic aerosol that is water-soluble varies between roughly 0.40 and 0.75 depending on the location, with higher ratios in regions further from mobile source emissions.

[Protective effect of compound bismuth and magnesium granules on aspirin-induced gastric mucosal injury in rats].

PubMed

Mu, F H; Hu, F L; Wei, H; Zhang, Y Y; Yang, G B; Lei, X Y; Yang, Y P; Sun, W N; Cui, M H

2016-02-01

To investigate the protective effect of compound bismuth and magnesium granules on aspirin-induced gastric mucosal injury in rats and its possible mechanism. Acute gastric mucosal injury model was developed with intraperitoneal injection of aspirin in Wistar rats. The rats were divided into normal control group, injury group, sucralfate protection group, compound bismuth and magnesium granules protection group and its herbal components protection group(each group 12 rats). In the protection groups, drugs as mentioned above were administered by gavage before treated with intraperitoneal injection of aspirin. To evaluate the extent of gastric mucosal injury and the protective effect of drugs, gastric mucosal lesion index, gastric mucosal blood flow, content of gastric mucosal hexosamine, prostaglandins (PG), nitric oxide(NO), tumor necrosis factor (TNF), and interleukin (IL) -1, 2, 8 were measured in each group, and histological changes were observed by gross as well as under microscope and electron microscope. Contents of hexosamine, NO, and PG in all the protection groups were significantly higher than those in the injury group (all P<0.01), and content of NO in the compound bismuth and magnesium granules group was significantly higher than that in the sucralfate group ((11.29±0.51) vs(10.80±0.36)nmol/ml, P<0.05). The gastric mucosal lesion index, contents of TNF, and IL-1, 2, 8 were significantly lower in all the protection groups than in the injury group (all P<0.01), and contents of IL-2 and IL-8 in the compound bismuth and magnesium granules group were significantly lower than those in the sucralfate group ((328.17±6.56) vs(340.23±8.05)pg/ml, P<0.01; (170.82±7.31) vs(179.31±7.80)pg/ml, P<0.05). Tissue injury and inflammatory reaction in all the protection groups were obviously mitigated compared with the injury group. Compound bismuth and magnesium granules and its herbal components may have significant protective effect on aspirin-induced gastric mucosal injury.

Four new compounds from Imperata cylindrica.

PubMed

Liu, Xuan; Zhang, Bin-Feng; Yang, Li; Chou, Gui-Xin; Wang, Zheng-Tao

2014-04-01

Four new compounds, impecylone (1), deacetylimpecyloside (2), seguinoside K 4-methylether (3) and impecylenolide (4), were isolated from Imperata cylindrica along with two known compounds, impecyloside (5) and seguinoside K (6). Their structures were elucidated mainly by spectroscopic analyses including 1D- and 2D-NMR techniques, and the absolute configuration of 1 was confirmed by X-ray diffraction analysis. In calcium assay, the result indicated that compounds 1, 2, 4 and 5 cannot obviously inhibit the calcium peak value compared with the negative control, and suggested that the four compounds could not have anti-inflammatory activity.

The Unexpected and Exceptionally Facile Chemical Modification of the Phenolic Hydroxyl Group of Tyrosine by Polyhalogenated Quinones under Physiological Conditions.

PubMed

Qu, Na; Li, Feng; Shao, Bo; Shao, Jie; Zhai, Guijin; Wang, Fuyi; Zhu, Ben-Zhan

2016-10-17

The phenolic hydroxyl group of tyrosine residue plays a crucial role in the structure and function of many proteins. However, little study has been reported about its modification by chemical agents under physiological conditions. In this study, we found, unexpectedly, that the phenolic hydroxyl group of tyrosine can be rapidly and efficiently modified by tetrafluoro-1,4-benzoquinone and other polyhalogenated quinones, which are the major genotoxic and carcinogenic quinoid metabolites of polyhalogenated aromatic compounds. The modification was found to be mainly due to the formation of a variety of fluoroquinone-O-tyrosine conjugates and their hydroxylated derivatives via nucleophilic substitution pathway. Analogous modifications were observed for tyrosine-containing peptides. Further studies showed that the blockade of the reactive phenolic hydroxyl group of tyrosine in the substrate peptide, even by very low concentration of tetrafluoro-1,4-benzoquinone, can prevent the kinase catalyzed tyrosine phosphorylation. This is the first report showing the exceptionally facile chemical modification of the phenolic hydroxyl group of tyrosine by polyhalogenated quinones under normal physiological conditions, which may have potential biological and toxicological implications.

A nitrous acid biosynthetic pathway for diazo group formation in bacteria.

PubMed

Sugai, Yoshinori; Katsuyama, Yohei; Ohnishi, Yasuo

2016-02-01

Although some diazo compounds have bioactivities of medicinal interest, little is known about diazo group formation in nature. Here we describe an unprecedented nitrous acid biosynthetic pathway responsible for the formation of a diazo group in the biosynthesis of the ortho-diazoquinone secondary metabolite cremeomycin in Streptomyces cremeus. This finding provides important insights into the biosynthetic pathways not only for diazo compounds but also for other naturally occurring compounds containing nitrogen-nitrogen bonds.

Potential of Fruit Wastes as Natural Resources of Bioactive Compounds

PubMed Central

Deng, Gui-Fang; Shen, Chen; Xu, Xiang-Rong; Kuang, Ru-Dan; Guo, Ya-Jun; Zeng, Li-Shan; Gao, Li-Li; Lin, Xi; Xie, Jie-Feng; Xia, En-Qin; Li, Sha; Wu, Shan; Chen, Feng; Ling, Wen-Hua; Li, Hua-Bin

2012-01-01

Fruit wastes are one of the main sources of municipal waste. In order to explore the potential of fruit wastes as natural resources of bioactive compounds, the antioxidant potency and total phenolic contents (TPC) of lipophilic and hydrophilic components in wastes (peel and seed) of 50 fruits were systematically evaluated. The results showed that different fruit residues had diverse antioxidant potency and the variation was very large. Furthermore, the main bioactive compounds were identified and quantified, and catechin, cyanidin 3-glucoside, epicatechin, galangin, gallic acid, homogentisic acid, kaempferol, and chlorogenic acid were widely found in these residues. Especially, the values of ferric-reducing antioxidant power (FRAP), trolox equivalent antioxidant capacity (TEAC) and TPC in the residues were higher than in pulps. The results showed that fruit residues could be inexpensive and readily available resources of bioactive compounds for use in the food and pharmaceutical industries. PMID:22942704

Potential of fruit wastes as natural resources of bioactive compounds.

PubMed

Deng, Gui-Fang; Shen, Chen; Xu, Xiang-Rong; Kuang, Ru-Dan; Guo, Ya-Jun; Zeng, Li-Shan; Gao, Li-Li; Lin, Xi; Xie, Jie-Feng; Xia, En-Qin; Li, Sha; Wu, Shan; Chen, Feng; Ling, Wen-Hua; Li, Hua-Bin

2012-01-01

Fruit wastes are one of the main sources of municipal waste. In order to explore the potential of fruit wastes as natural resources of bioactive compounds, the antioxidant potency and total phenolic contents (TPC) of lipophilic and hydrophilic components in wastes (peel and seed) of 50 fruits were systematically evaluated. The results showed that different fruit residues had diverse antioxidant potency and the variation was very large. Furthermore, the main bioactive compounds were identified and quantified, and catechin, cyanidin 3-glucoside, epicatechin, galangin, gallic acid, homogentisic acid, kaempferol, and chlorogenic acid were widely found in these residues. Especially, the values of ferric-reducing antioxidant power (FRAP), trolox equivalent antioxidant capacity (TEAC) and TPC in the residues were higher than in pulps. The results showed that fruit residues could be inexpensive and readily available resources of bioactive compounds for use in the food and pharmaceutical industries.

The individual and cumulative effect of brominated flame retardant and polyvinylchloride (PVC) on thermal degradation of acrylonitrile-butadiene-styrene (ABS) copolymer.

PubMed

Brebu, Mihai; Bhaskar, Thallada; Murai, Kazuya; Muto, Akinori; Sakata, Yusaku; Uddin, Md Azhar

2004-08-01

Acrylonitrile-butadiene-styrene (ABS) copolymers without and with a polybrominated epoxy type flame retardant were thermally degraded at 450 degrees C alone (10 g) and mixed with polyvinylchloride (PVC) (8 g/2 g). Gaseous and liquid products of degradation were analysed by various gas chromatographic methods (GC with TCD, FID, AED, MSD) in order to determine the individual and cumulative effect of bromine and chlorine on the quality and quantity of degradation compounds. It was found that nitrogen, chlorine, bromine and oxygen are present as organic compounds in liquid products, their quantity depends on the pyrolysed polymer or polymer mixture. Bromophenol and dibromophenols were the main brominated compounds that come from the flame retardant. 1-Chloroethylbenzene was the main chlorine compound observed in liquid products. It was also determined that interactions appear at high temperatures during decomposition between the flame retardant, PVC and the ABS copolymer.

40 CFR 63.138 - Process wastewater provisions-performance standards for treatment processes managing Group 1...

Code of Federal Regulations, 2012 CFR

2012-07-01

... each treatment process. (b) Control options: Group 1 wastewater streams for Table 9 compounds. The... section. (c) Control options: Group 1 wastewater streams for Table 8 compounds. The owner or operator...) Residuals. For each residual removed from a Group 1 wastewater stream, the owner or operator shall control...

40 CFR 63.138 - Process wastewater provisions-performance standards for treatment processes managing Group 1...

Code of Federal Regulations, 2013 CFR

2013-07-01

... each treatment process. (b) Control options: Group 1 wastewater streams for Table 9 compounds. The... section. (c) Control options: Group 1 wastewater streams for Table 8 compounds. The owner or operator...) Residuals. For each residual removed from a Group 1 wastewater stream, the owner or operator shall control...

40 CFR 63.138 - Process wastewater provisions-performance standards for treatment processes managing Group 1...

Code of Federal Regulations, 2011 CFR

2011-07-01

... each treatment process. (b) Control options: Group 1 wastewater streams for Table 9 compounds. The... section. (c) Control options: Group 1 wastewater streams for Table 8 compounds. The owner or operator...) Residuals. For each residual removed from a Group 1 wastewater stream, the owner or operator shall control...

Role of Oxidative Stress in Male Reproductive Dysfunctions with Reference to Phthalate Compounds.

PubMed

Sedha, Sapna; Kumar, Sunil; Shukla, Shruti

2015-11-14

A wide variety of environmental chemicals/xenobiotics including phthalates have been shown to cause oxidative stress targeting the endocrine system and cause reproductive anomalies. The present review describes various issues by oxidative stress causing male reproductive dysfunctions. Here in this review, the importance and role of phthalate compounds in male reproductive dysfunction has been well documented. One class of environmental endocrine disruptors is phthalates. Phthalate compounds are mostly used as plasticizers, which increase the flexibility, durability, longevity, and etc. of the plastics. Large-scale use of plastic products in our daily life as well as thousands of workers engaged in the manufacture of plastic and plastic products and recycling plastic industry are potentially exposed to these chemicals. Further, general population as well as vulnerable groups i.e. children and pregnant women are also exposed to these chemicals. Phthalates are among wide variety of environmental toxicants capable of compromising male fertility by inducing a state of oxidative stress in the testes. They may also generate reactive oxygen species (ROS) that may affect various physiological and reproductive functions. The available data points out that phthalate compounds may also induce oxidative stress in the male reproductive organs mainly testis and epididymis. They impair spermatogenic process by inducing oxidative stress and apoptosis in germ cells or target sertoli cells and thereby hamper spermatogenesis. They also impair the Leydig cell function by inducing ROS, thereby decreasing the levels of steroidogenic enzymes. Thus in utero and postnatal exposure to phthalate compounds might lead to decreased sperm count and various other reproductive anomalies in the young male.

Brazilian medicinal plants with corroborated anti-inflammatory activities: a review.

PubMed

Ribeiro, Victor Pena; Arruda, Caroline; Abd El-Salam, Mohamed; Bastos, Jairo Kenupp

2018-12-01

Inflammatory disorders are common in modern life, and medicinal plants provide an interesting source for new compounds bearing anti-inflammatory properties. In this regard, Brazilian medicinal plants are considered to be a promising supply of such compounds due to their great biodiversity. To undertake a review on Brazilian medicinal plants with corroborated anti-inflammatory activities by selecting data from the literature reporting the efficacy of plants used in folk medicine as anti-inflammatory, including the mechanisms of action of their extracts and isolated compounds. A search in the literature was undertaken by using the following Web tools: Web of Science, SciFinder, Pub-Med and Science Direct. The terms 'anti-inflammatory' and 'Brazilian medicinal plants' were used as keywords in search engine. Tropicos and Reflora websites were used to verify the origin of the plants, and only the native plants of Brazil were included in this review. The publications reporting the use of well-accepted scientific protocols to corroborate the anti-inflammatory activities of Brazilian medicinal plants with anti-inflammatory potential were considered. We selected 70 Brazilian medicinal plants with anti-inflammatory activity. The plants were grouped according to their anti-inflammatory mechanisms of action. The main mechanisms involved inflammatory mediators, such as interleukins (ILs), nuclear factor kappa B (NF-κB), prostaglandin E2 (PGE2), cyclooxygenase (COX) and reactive oxygen species (ROS). The collected data on Brazilian medicinal plants, in the form of crude extract and/or isolated compounds, showed significant anti-inflammatory activities involving different mechanisms of action, indicating Brazilian plants as an important source of anti-inflammatory compounds.

Antimicrobial activity and chemical composition of the essential oils of Portuguese Foeniculum vulgare fruits.

PubMed

Mota, Ana S; Martins, M Rosário; Arantes, Sílvia; Lopes, Violeta R; Bettencourt, Eliseu; Pombal, Sofia; Gomes, Arlindo C; Silva, Lúcia A

2015-04-01

The aim of this study was to investigate the chemical composition and antimicrobial activity of essential oils obtained by hydrodistillation from fruits of six fennel accessions collected from wild populations occurring in the centre and south of Portugal. Composition of essential oils was established by Gas Chromatography-Flame Ionization Detector (GC-FID) and Gas Chromatography-Mass Spectrometry (GC-MS) analysis. The obtained yields of the essential oils were found to vary greatly in the range of 1.1 to 2.9% (v/w) and the chemical composition varied with the region of collection. A total of 16 compounds were identified. The main compounds were fenchone (16.9 - 34.7%), estragole (2.5 - 66.0%) and trans-anethole (7.9 - 77.7%). The percentages of these three main compounds were used to determine the relationship between the different oil samples and to group them into four different chemotypes: anethole/fenchone; anethole; estragole and anethole/estragole. Antifungal activity of essential oils was evaluated against six food spoilage fungi: Aspergillus niger, A. japonicus, A. oryzae, Fusarium oxysporum, Rhizophus oryzae and R. stolonifer. Antibacterial activity was assessed against three Gram-positive strains: Enterococcus faecalis ATCC 29212, Staphylococcus epidermidis ATCC 12228 and S. aureus ATCC 28213; and against six Gram-negative strains: Escherichia coli ATCC 25922; Morganella morganii LFG 08; Proteus mirabilis LFG 04; Salmonella enteritidis LFG 05; S. entiritidis serovar typhimurium LFG 06 and Pseudomonas aeruginosa ATCC 27853 by the disc diffusion agar method; the minimal inhibitory concentration (MIC) was determined using the broth macro-dilution method. The MIC values varied from 62.5 (E. coli ATCC 25922) to 2000 µmL (P. aeruginosa ATCC 27853).

Multiclass analytical method for the determination of natural/synthetic steroid hormones, phytoestrogens, and mycoestrogens in milk and yogurt.

PubMed

Socas-Rodríguez, Bárbara; Lanková, Darina; Urbancová, Kateřina; Krtková, Veronika; Hernández-Borges, Javier; Rodríguez-Delgado, Miguel Ángel; Pulkrabová, Jana; Hajšlová, Jana

2017-07-01

Within this study, a new method enabling monitoring of various estrogenic substances potentially occurring in milk and dairy products was proposed. Groups of compounds fairly differing in physico-chemical properties and biological activity were analyzed: four natural estrogens, four synthetic estrogens, five mycoestrogens, and nine phytoestrogens. Since they may pass into milk mainly in glucuronated and sulfated forms, an enzymatic hydrolysis was involved prior to the extraction based on the QuEChERS methodology. For the purification of the organic extract, a dispersive solid-phase extraction (d-SPE) with sorbent C18 was applied. The final analysis was performed by ultra-high-performance liquid chromatography (UHPLC) coupled with triple quadrupole tandem mass spectrometry (MS/MS). Method recovery ranged from 70 to 120% with a relative standard deviation (RSD) value lower than 20% and limits of quantification (LOQs) in the range of 0.02-0.60 μg/L (0.2-6.0 μg/kg dry weight) and 0.02-0.90 μg/kg (0.2-6.0 μg/kg dry weight) for milk and yogurt, respectively. The new procedure was applied for the investigation of estrogenic compounds in 11 milk samples and 13 yogurt samples from a Czech retail market. Mainly phytoestrogens were found in the studied samples. The most abundant compounds were equol and enterolactone representing 40-90% of all estrogens. The total content of phytoestrogens (free and bound) was in the range of 149-3870 μg/kg dry weight. This amount is approximately 20 times higher compared to non-bound estrogens.

Pollination of Campomanesia phaea (Myrtaceae) by night-active bees: a new nocturnal pollination system mediated by floral scent.

PubMed

Cordeiro, G D; Pinheiro, M; Dötterl, S; Alves-Dos-Santos, I

2017-03-01

Bees are the most important diurnal pollinators of angiosperms. In several groups of bees a nocturnal/crepuscular habit developed, yet little is known about their role in pollination and whether some plants are adapted specifically to these bees. We used a multidisciplinary approach to investigate the reproductive biology and to understand the role of nocturnal/crepuscular bees in pollination of Campomanesia phaea (Myrtaceae), popularly named cambuci. We studied the floral biology and breeding system of C. phaea. We collected the floral visitors and tested the pollinators' effectiveness. We also determined the floral scents released at night and during daytime, and studied behavioural responses of crepuscular/nocturnal bees towards these scents. The flowers of cambuci were self-incompatible and had pollen as the only resource for flower visitors. Anthesis lasted around 14 h, beginning at 04:30 h at night. The flowers released 14 volatile compounds, mainly aliphatic and aromatic compounds. We collected 52 species of floral visitors, mainly bees. Nocturnal and crepuscular bees (four species) were among the most frequent species and the only effective pollinators. In field bioassays performed at night, nocturnal/crepuscular bees were attracted by a synthetic scent blend consisting of the six most abundant compounds. This study describes the first scent-mediated pollination system between a plant and its nocturnal bee pollinators. Further, C. phaea has several floral traits that do not allow classification into other nocturnal pollination syndromes (e.g. pollinator attraction already before sunrise, with pollen as the only reward), instead it is a plant specifically adapted to nocturnal bees. © 2016 German Botanical Society and The Royal Botanical Society of the Netherlands.

Quantification of surface emissions: An historical perspective from GEIA

NASA Astrophysics Data System (ADS)

Granier, C.; Denier Van Der Gon, H.; Doumbia, E. H. T.; Frost, G. J.; Guenther, A. B.; Hassler, B.; Janssens-Maenhout, G. G. A.; Lasslop, G.; Melamed, M. L.; Middleton, P.; Sindelarova, K.; Tarrason, L.; van Marle, M.; W Kaiser, J.; van der Werf, G.

2015-12-01

Assessments of the composition of the atmosphere and its evolution require accurate knowledge of the surface emissions of atmospheric compounds. The first community development of global surface emissions started in 1990, when GEIA was established as a component of the International Global Atmospheric Chemistry (IGAC) project. At that time, GEIA meant "Global Emissions Inventory Activity". Since its inception, GEIA has brought together people to understand emissions from anthropogenic, biomass burning and natural sources. The first goal of GEIA was to establish a "best" inventory for the base year 1985 at 1x1 degree resolution. Since then many inventories have been developed by various groups at the global and regional scale at different temporal and spatial resolutions. GEIA, which now means the "Global Emissions Initiative", has evolved into assessing, harmonizing and distributing emissions datasets. We will review the main achievements of GEIA, and show how the development and evaluation of surface emissions has evolved during the last 25 years. We will discuss the use of surface, in-situ and remote sensing observations to evaluate and improve the quantification of emissions. We will highlight the main uncertainties currently limiting emissions datasets, such as the spatial and temporal evolution of emissions at different resolutions, the quantification of emerging emission sources (such as oil/gas extraction and distribution, biofuels, etc.), the speciation of the emissions of volatile organic compounds and of particulate matter, the capacity building necessary for organizing the development of regional emissions across the world, emissions from shipping, etc. We will present the ECCAD (Emissions of Atmospheric Compounds and Compilation of Ancillary Data) database, developed as part of GEIA to facilitate the access and evaluation of emission inventories.

Neurotoxic effects of perfluoroalkylated compounds: mechanisms of action and environmental relevance.

PubMed

Mariussen, Espen

2012-09-01

Perfluoroalkylated compounds (PFCs) are used in fire-fighting foams, treatment of clothes, carpets and leather products, and as lubricants, pesticides, in paints and medicine. Recent developments in chemical analysis have revealed that fluorinated compounds have become ubiquitously spread and are regarded as a potential threats to the environment. Due to the carbon-fluorine bond, which has a very high bond strength, these chemicals are extremely persistent towards degradation and some PFCs have a potential for bioaccumulation in organisms. Of particular concern has been the developmental toxicity of PFOS and PFOA, which has been manifested in rodent studies as high mortality of prenatally exposed newborn rats and mice within 24 h after delivery. The nervous system appears to be one of the most sensitive targets of environmental contaminants. The serious developmental effects of PFCs have lead to the upcoming of studies that have investigated neurotoxic effects of these substances. In this review the major findings of the neurotoxicity of the main PFCs and their suggested mechanisms of action are presented. The neurotoxic effects are discussed in light of other toxic effects of PFCs to indicate the significance of PFCs as neurotoxicants. The main findings are that PFCs may induce neurobehavioral effects, particularly in developmentally exposed animals. The effects are, however, subtle and inconclusive and are often induced at concentrations where other toxic effects also are expected. Mechanistic studies have shown that PFCs may affect the thyroid system, influence the calcium homeostasis, protein kinase C, synaptic plasticity and cellular differentiation. Compared to other environmental toxicants the human blood levels of PFCs are high and of particular concern is that susceptible groups may be exposed to a cocktail of substances that in combination reach harmful concentrations.

Genotoxic assessment of Rubus imperialis (Rosaceae) extract in vivo and its potential chemoprevention against cyclophosphamide-induced DNA damage.

PubMed

Alves, Ana Beatriz Costa Rodrigues; dos Santos, Rafaella Souza; Calil, Susana de Santana; Niero, Rivaldo; Lopes, Jhonny da Silva; Perazzo, Fábio F; Rosa, Paulo César Pires; Andrade, Sérgio Faloni; Cechinel-Filho, Valdir; Maistro, Edson Luis

2014-05-14

Rubus imperialis Cham. Schl. (Rosaceae) is frequently used in traditional medicine as hypoglycemic, antinociceptive and antiviral remedy. Swiss albino mice were distributed in eight groups for acute treatment with Rubus imperialis extract (24 h). The extract doses selected were 50, 250 and 500 mg/kg b.w. administered by gavage alone or plus to CPA (50 mg/kg b.w.) administered by intraperitoneal injection. Control groups were treated in a similar way. Analyses were performed using the comet assay, on leukocytes (collected 4 and 24h after treatment) and liver (collected 24 h after treatment), and using the micronucleus test (MN) in bone marrow cells. Cytotoxicity was assessed by scoring 200 consecutive polychromatic (PCE) and normochromatic (NCE) erythrocytes (PCE/NCE ratio). The main compounds identified in the Rubus imperialis extract were saponins and steroidal compounds, with niga-ichigoside and tormentic acid being the major compounds. Tested doses of Rubus imperialis extract showed no genotoxic effects on leukocytes from peripheral blood or liver cells by the comet assay. However, the MN test showed an increase in the frequency of micronucleated cells at the two higher doses tested, indicating that this extract has clastogenic/aneugenic effects on bone marrow cells at higher doses. On the other hand, for all cells evaluated, the three tested doses of the Rubus imperialis extract promoted inhibition of DNA damage induced by CPA. Despite the chemoprevention observed, the clastogenicity/aneugenicity observed suggested caution about either continuous or high-dose usage of Rubus imperialis aerial parts extract by humans. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Microbial Transformation of Esters of Chlorinated Carboxylic Acids

PubMed Central

Paris, D. F.; Wolfe, N. L.; Steen, W. C.

1984-01-01

Two groups of compounds were selected for microbial transformation studies. In the first group were carboxylic acid esters having a fixed aromatic moiety and an increasing length of the alkyl component. Ethyl esters of chlorine-substituted carboxylic acids were in the second group. Microorganisms from environmental waters and a pure culture of Pseudomonas putida U were used. The bacterial populations were monitored by plate counts, and disappearance of the parent compound was followed by gas-liquid chromatography as a function of time. The products of microbial hydrolysis were the respective carboxylic acids. Octanol-water partition coefficients (Kow) for the compounds were measured. These values spanned three orders of magnitude, whereas microbial transformation rate constants (kb) varied only 50-fold. The microbial rate constants of the carboxylic acid esters with a fixed aromatic moiety increased with an increasing length of alkyl substituents. The regression coefficient for the linear relationships between log kb and log Kow was high for group 1 compounds, indicating that these parameters correlated well. The regression coefficient for the linear relationships for group 2 compounds, however, was low, indicating that these parameters correlated poorly. PMID:16346459

Acidity of biomass fast pyrolysis bio-oils

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oasmaa, Anja; Elliott, Douglas C.; Korhonen, Jaana

2010-12-17

The use of the TAN method for measuring the acidity of biomass fast pyrolysis bio-oil was evaluated. Suggestions for carrying out the analysis have been made. The TAN method by ASTM D664 or D3339 can be used for measuring the acidity of fast pyrolysis bio-oils and their hydrotreating products. The main difference between the methods is that ASTM D664 is specified for higher TAN values than ASTM D3339. Special focus should be placed on the interpretation of the TAN curves because they differ significantly from those of mineral oils. The curve for bio-oils is so gentle that the automatic detectionmore » may not observe the end point properly and derivatization should be used. The acidity of fast pyrolysis bio-oils is mainly derived (60-70%) from volatile acids. Other groups of compounds in fast pyrolysis bio-oils that influence acidity include phenolics, fatty and resin acids, and hydroxy acids.« less

Screening of grapes and wine for azoxystrobin, kresoxim-methyl and trifloxystrobin fungicides by HPLC with diode array detection.

PubMed

De Melo Abreu, Susana; Correia, Manuela; Herbert, Paulo; Santos, Lúcia; Alves, Arminda

2005-06-01

The Quinone outside Inhibitors (QoI) are one of the most important and recent fungicide groups used in viticulture and also allowed by Integrated Pest Management. Azoxystrobin, kresoxim-methyl and trifloxystrobin are the main active ingredients for treating downy and powdery mildews that can be present in grapes and wines. In this paper, a method is reported for the analysis of these three QoI-fungicides in grapes and wine. After liquid-liquid extraction and a clean-up on commercial silica cartridges, analysis was by isocratic HPLC with diode array detection (DAD) with a run time of 13 min. Confirmation was by solid-phase micro-extraction (SPME), followed by GC/MS determination. The main validation parameters for the three compounds in grapes and wine were a limit of detection up to 0.073 mg kg(-1), a precision not exceeding 10.0% and an average recovery of 93% +/- 38.

Toxicology and metabolism of nickel compounds: comprehensive report of overall activities during the three-year period from December 1, 1977 to November 30, 1980

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sunderman, Jr, F W

1980-08-15

The main research accomplishments during the past three years are summarized. The principle areas of investigation are: 1. embryotoxicity, teratogenicity, and mutagenicity of nickel carbonyl; 2. metabolism, detoxification, and excretion of nickel compounds; 3. studies of nickel carcinogenesis; 4. nickel analysis in body fluids and tissues to monitor occupational exposures; 5. nephrotoxicity of nickel compounds; and 6. hematological effects of nickel compounds. (ACR)

QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening

DTIC Science & Technology

2012-09-26

test set molecules that were not used to train the models . This allowed us to more accurately estimate the prediction power of the models . As...pathogens and deposited in PubChem Bioassays. Ultimately, the main purpose of this model is to make predictions , based on known antibacterial and non...the model built form the remaining compounds is used to predict the left out compound. Once all the compounds pass through this cycle of prediction , a

Controlling Plasma Stability of Hydroxamic Acids: A MedChem Toolbox.

PubMed

Hermant, Paul; Bosc, Damien; Piveteau, Catherine; Gealageas, Ronan; Lam, BaoVy; Ronco, Cyril; Roignant, Matthieu; Tolojanahary, Hasina; Jean, Ludovic; Renard, Pierre-Yves; Lemdani, Mohamed; Bourotte, Marilyne; Herledan, Adrien; Bedart, Corentin; Biela, Alexandre; Leroux, Florence; Deprez, Benoit; Deprez-Poulain, Rebecca

2017-11-09

Hydroxamic acids are outstanding zinc chelating groups that can be used to design potent and selective metalloenzyme inhibitors in various therapeutic areas. Some hydroxamic acids display a high plasma clearance resulting in poor in vivo activity, though they may be very potent compounds in vitro. We designed a 57-member library of hydroxamic acids to explore the structure-plasma stability relationships in these series and to identify which enzyme(s) and which pharmacophores are critical for plasma stability. Arylesterases and carboxylesterases were identified as the main metabolic enzymes for hydroxamic acids. Finally, we suggest structural features to be introduced or removed to improve stability. This work thus provides the first medicinal chemistry toolbox (experimental procedures and structural guidance) to assess and control the plasma stability of hydroxamic acids and realize their full potential as in vivo pharmacological probes and therapeutic agents. This study is particularly relevant to preclinical development as it allows obtaining compounds equally stable in human and rodent models.

Characterization of Natural Organic Matter by FeCl3 Coagulation

NASA Astrophysics Data System (ADS)

Cahyonugroho, O. H.; Hidayah, E. N.

2018-01-01

Natural organic matter (NOM) is heterogenous mixture of organic compounds that enter the water from various decomposition and metabolic reactions, including animal, plant, domestic and industrial wastes. NOM refers to group of carbon-based compounds that are found in surface water and ground water. The aim of the study is to assess organic matter characteristics in Jagir River as drinking water source and to characterize the organic components that could be removed during coagulation. Coagulation is the common water treatment process can be used to remove NOM with FeCl3 coagulant in various dosage. NOM surrogates, including total organic carbon (TOC), ultraviolet absorbance at 254 nm (UV254) and specific UV absorbance (SUVA) were chosen to assess the organic removal. Results of jar test experiments showed that NOM can be removed about 40% of NOM surrogates with 200 mg/L FeCl3. About 60% removal of total organic fraction, which is mainly humic substances, as detected by size exclusion chromatography (SEC).

Second-Generation Phenylthiazole Antibiotics with Enhanced Pharmacokinetic Properties.

PubMed

Seleem, Mohammed A; Disouky, Ahmed M; Mohammad, Haroon; Abdelghany, Tamer M; Mancy, Ahmed S; Bayoumi, Sammar A; Elshafeey, Ahmed; El-Morsy, Ahmed; Seleem, Mohamed N; Mayhoub, Abdelrahman S

2016-05-26

A series of second-generation analogues for 2-(1-(2-(4-butylphenyl)-4-methylthiazol-5-yl)ethylidene)aminoguanidine (1) have been synthesized and tested against methicillin-resistant Staphylococcus aureus (MRSA). The compounds were designed with the objective of improving pharmacokinetic properties. This main aim has been accomplished by replacing the rapidly hydrolyzable Schiff-base moiety of first-generation members with a cyclic, unhydrolyzable pyrimidine ring. The hydrazide-containing analogue 17 was identified as the most potent analogue constructed thus far. The corresponding amine 8 was 8 times less active. Finally, incorporating the nitrogenous side chain within an aromatic system completely abolished the antibacterial character. Replacement of the n-butyl group with cyclic bioisosteres revealed cyclohexenyl analogue 29, which showed significant improvement in in vitro anti-MRSA potency. Increasing or decreasing the ring size deteriorated the antibacterial activity. Compound 17 demonstrated a superior in vitro and in vivo pharmacokinetic profile, providing compelling evidence that this particular analogue is a good drug candidate worthy of further analysis.

Electronic structure and magnetic properties of quaternary Heusler alloy Co2CrGa1-xGex (x=0-1)

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2015-03-01

The electronic structure of Co-based quaternary Heusler compounds Co2CrGa1-xGex (x=0.00, 0.25, 0.50, 0.75, 1.00) are calculated by first-principles density functional theory. The substitution of Ga by Ge leads to increase in the number of valence electrons. With increasing concentration of Ge, lattice constant decreases linearly whereas bulk modulus and total magnetic moment increases. This shows that the magnetic properties of the compound are dependent on electron concentration of main group element. The calculations show that the alloys with x=0.00, 0.25, 0.50 are not true half-metallic materials whereas alloy with x=0.75, 1.00 exhibit 100% spin polarization at the Fermi level. It shows that the Fermi level can be shifted within the energy-gap to achieve 100% spin polarization. The effect of volumetric and tetragonal strain on magnetic properties is also studied.

Endoplasmic Reticulum-Localized Two-Photon-Absorbing Boron Dipyrromethenes as Advanced Photosensitizers for Photodynamic Therapy.

PubMed

Zhou, Yimin; Cheung, Ying-Kit; Ma, Chao; Zhao, Shirui; Gao, Di; Lo, Pui-Chi; Fong, Wing-Ping; Wong, Kam Sing; Ng, Dennis K P

2018-05-10

Two advanced boron dipyrromethene (BODIPY) based photosensitizers have been synthesized and characterized. With a glibenclamide analogous moiety, these compounds can localize in the endoplasmic reticulum (ER) of HeLa human cervical carcinoma cells and HepG2 human hepatocarcinoma cells. The BODIPY π skeleton is conjugated with two styryl or carbazolylethenyl groups, which can substantially red-shift the Q-band absorption and fluorescence emission and impart two-photon absorption (TPA) property to the chromophores. The TPA cross section of the carbazole-containing analogue reaches a value of 453 GM at 1010 nm. These compounds also behave as singlet oxygen generators with high photostability. Upon irradiation at λ > 610 nm, these photosensitizers cause photocytotoxicity to these two cell lines with IC 50 values down to 0.09 μM, for which the cell death is triggered mainly by ER stress. The two-photon photodynamic activity of the distyryl derivative upon excitation at λ = 800 nm has also been demonstrated.

Synthesis and characterization of CdO nano particles by the sol-gel method

NASA Astrophysics Data System (ADS)

Vadgama, V. S.; Vyas, R. P.; Jogiya, B. V.; Joshi, M. J.

2017-05-01

Cadmium Oxide (CdO) is an inorganic compound and one of the main precursors to other cadmium compounds. It finds applications in cadmium plating, storage batteries, in transparent conducting film, etc. Here, an attempt is made to synthesize CdO nano particles by sol-gel technique. The gel was prepared using cadmium nitrate tetra hydrate (Cd(NO3)2.4H2O) and aqueous ammonium hydroxide (NH4OH) as a precursor. The synthesized powder is further characterized by techniques like Powder X-ray diffraction (XRD), Transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FT-IR) and Thermal gravimetric analysis (TGA). Powder XRD analysis suggested the nano-crystalline nature of the sample with the cubic crystal system. Nano scaled particles of spherical morphology with the size ranging from 50-100 nm are observed from TEM images. While, FT-IR study is used to confirm the presence of different functional groups. Thermo-gravimetric analysis suggests the highly thermally stable nature of the samples. The results are discussed.

Authentication of virgin olive oil by a novel curve resolution approach combined with visible spectroscopy.

PubMed

Ferreiro-González, Marta; Barbero, Gerardo F; Álvarez, José A; Ruiz, Antonio; Palma, Miguel; Ayuso, Jesús

2017-04-01

Adulteration of olive oil is not only a major economic fraud but can also have major health implications for consumers. In this study, a combination of visible spectroscopy with a novel multivariate curve resolution method (CR), principal component analysis (PCA) and linear discriminant analysis (LDA) is proposed for the authentication of virgin olive oil (VOO) samples. VOOs are well-known products with the typical properties of a two-component system due to the two main groups of compounds that contribute to the visible spectra (chlorophylls and carotenoids). Application of the proposed CR method to VOO samples provided the two pure-component spectra for the aforementioned families of compounds. A correlation study of the real spectra and the resolved component spectra was carried out for different types of oil samples (n=118). LDA using the correlation coefficients as variables to discriminate samples allowed the authentication of 95% of virgin olive oil samples. Copyright © 2016 Elsevier Ltd. All rights reserved.

Room temperature ferroelectricity in one-dimensional single chain molecular magnets [{M(Δ)M(Λ)}(ox)2(phen)2]n (M = Fe and Mn)

NASA Astrophysics Data System (ADS)

Bhatt, Pramod; Mukadam, M. D.; Meena, S. S.; Mishra, S. K.; Mittal, R.; Sastry, P. U.; Mandal, B. P.; Yusuf, S. M.

2017-03-01

The ferroelectric materials are mainly focused on pure inorganic oxides; however, the organic molecule based materials have recently attracted great attention because of their multifunctional properties. The mixing of oxalate and phenanthroline ligands with metal ions (Fe or Mn) at room temperature followed by hydrothermal treatment results in the formation of one-dimensional single chain molecular magnets which exhibit room temperature dielectric and ferroelectric behavior. The compounds are chiral in nature, and exhibit a ferroelectric behavior, attributed to the polar point group C2, in which they crystallized. The compounds are also associated with a dielectric loss and thus a relaxation process. The observed electric dipole moment, essential for a ferroelectricity, has been understood quantitatively in terms of lattice distortions at two different lattice sites within the crystal structure. The studied single chain molecular magnetic materials with room temperature ferroelectric and dielectric properties could be of great technological importance in non-volatile memory elements, and high-performance insulators.

Beyond cellular detoxification: a plethora of physiological roles for MDR transporter homologs in plants

PubMed Central

Remy, Estelle; Duque, Paula

2014-01-01

Higher plants possess a multitude of Multiple Drug Resistance (MDR) transporter homologs that group into three distinct and ubiquitous families—the ATP-Binding Cassette (ABC) superfamily, the Major Facilitator Superfamily (MFS), and the Multidrug And Toxic compound Extrusion (MATE) family. As in other organisms, such as fungi, mammals, and bacteria, MDR transporters make a primary contribution to cellular detoxification processes in plants, mainly through the extrusion of toxic compounds from the cell or their sequestration in the central vacuole. This review aims at summarizing the currently available information on the in vivo roles of MDR transporters in plant systems. Taken together, these data clearly indicate that the biological functions of ABC, MFS, and MATE carriers are not restricted to xenobiotic and metal detoxification. Importantly, the activity of plant MDR transporters also mediates biotic stress resistance and is instrumental in numerous physiological processes essential for optimal plant growth and development, including the regulation of ion homeostasis and polar transport of the phytohormone auxin. PMID:24910617

Longxuetongluo Capsule Improves Erythrocyte Function against Lipid Peroxidation and Abnormal Hemorheological Parameters in High Fat Diet-Induced ApoE−/− Mice

PubMed Central

Zheng, Jiao; Liu, Binglin; Lun, Qixing; Yao, Weijuan; Zhao, Yunfang; Xiao, Wei; Huang, Wenzhe; Wang, Yonghua; Li, Jun; Tu, Pengfei

2016-01-01

Chinese dragon's blood, the red resin of Dracaena cochinchinensis, one of the renowned traditional medicines, has been used to facilitate blood circulation and disperse blood stasis for thousands of years. Phenolic compounds are considered to be responsible for its main biological activities. In this study, total phenolic compounds of Chinese dragon's blood were made into capsule (Longxuetongluo Capsule, LTC) and their effects on the abnormal hemorheological properties were examined by high fat diet (HFD) induced ApoE−/− mice. Compared to the model group, LTC recovered the abnormal hemorheological parameters in HFD-induced ApoE−/− mice by reducing whole blood viscosity (WBV) at high rate and improving erythrocyte function. In conclusion, LTC could ameliorate erythrocyte deformability and osmotic fragility through the reduction of lipid peroxidation on plasma and erythrocyte membranes in HFD-induced ApoE−/− mice, which supported the traditional uses of Chinese dragon's blood as an effective agent for improving blood microcirculation in hypercholesterolemia. PMID:26649134

The investigation of atmospheric deposition distribution of organochlorine pesticides (OCPs) in Turkey

NASA Astrophysics Data System (ADS)

Cindoruk, S. Sıddık; Tasdemir, Yücel

2014-04-01

Atmospheric deposition is a significant pollution source leading to contamination of remote and clean sites, surface waters and soils. Since persistent organic pollutants (POPs) stay in atmosphere without any degradation, they can be transported and deposited to clean surfaces. Organochlorine pesticides are an important group of POPs which have toxic and harmful effects to living organisms and environment. Therefore, atmospheric deposition levels and characteristics are of importance to determine the pollution quantity of water and soil surfaces in terms of POPs. This study reports the distribution quantities of atmospheric deposition including bulk, dry, wet and air-water exchange of particle and gas phase OCPs as a result of 1-year sampling campaign. Atmospheric deposition distribution showed that the main mechanism for OCPs deposition is wet processes with percentage of 69 of total deposition. OCP compounds' deposition varied according to atmospheric concentration and deposition mechanism. HCH compounds were dominant pesticide species for all deposition mechanisms. HCH deposition constituted the 65% of Σ10OCPs.

Novel substituted (pyridin-3-yl)phenyloxazolidinones: antibacterial agents with reduced activity against monoamine oxidase A and increased solubility.

PubMed

Reck, Folkert; Zhou, Fei; Eyermann, Charles J; Kern, Gunther; Carcanague, Dan; Ioannidis, Georgine; Illingworth, Ruth; Poon, Grace; Gravestock, Michael B

2007-10-04

Oxazolidinones represent a new and promising class of antibacterial agents. Current research in this area is mainly concentrated on improving the safety profile and the antibacterial spectrum. Oxazolidinones bearing a (pyridin-3-yl)phenyl moiety (e.g., 3) generally show improved antibacterial activity compared to linezolid but suffer from potent monoamine oxidase A (MAO-A) inhibition and low solubility. We now disclose the finding that new analogues of 3 with acyclic substituents on the pyridyl moiety exhibit excellent activity against Gram-positive pathogens, including linezolid-resistant Streptococcus pneumoniae. Generally, more bulky substituents yielded significantly reduced MAO-A inhibition relative to the unsubstituted compound 3. The MAO-A SAR can be rationalized on the basis of docking studies using a MAO-A/MAO-B homology model. Solubility was enhanced with incorporation of polar groups. One optimized analogue, compound 13, showed low clearance in the rat and efficacy against S. pneumoniae in a mouse pneumonia model.

Analysis of eleven phenolic compounds including novel p-coumaroyl derivatives in lettuce (Lactuca sativa L.) by ultra-high-performance liquid chromatography with photodiode array and mass spectrometry detection.

PubMed

Ribas-Agustí, Albert; Gratacós-Cubarsí, Marta; Sárraga, Carmen; García-Regueiro, José-Antonio; Castellari, Massimo

2011-01-01

Lettuce is a widely consumed vegetable and a good source of phenolic compounds. Several factors (genetic, agronomical and environmental) can influence the lettuce composition; their effects are not completely defined and more studies are needed on this topic. To develop an improved ultra-high-performance liquid chromatography (UHPLC) method to quantify the main target intact phenolic compounds in lettuce. UHPLC identification of the compounds was supported by PAD spectra and MS(n) analyses. Quantification was carried out by PAD, by creating matrix-matched calibration curves at the specific wavelength for each compound. Sample pretreatment was simplified, with neither purification nor hydrolysis steps. Chromatographic conditions were chosen to minimise matrix interferences and to give a suitable separation of the major phenolic compounds within 27 min. The method allowed the quantification of 11 intact phenolic compounds in Romaine lettuces, including phenolic acids (caffeoyl and p-coumaroyl esters) and flavonoids (quercetin glycosides). Four p-coumaroyl esters were tentatively identified and quantified for the first time in lettuce. The main intact phenolic compounds, including four novel p-coumaroyl esters, were simultaneously quantified in lettuce with optimal performances and a reduced total time of analysis. These findings make headway in the understanding of the lettuce phytochemicals with potential nutritional relevance. Copyright © 2011 John Wiley & Sons, Ltd.

Anti-inflammatory activities of Ophiopogonis Radix on hydrogen peroxide-induced cellular senescence of normal human dermal fibroblasts.

PubMed

Kitahiro, Yumi; Koike, Atsushi; Sonoki, Aska; Muto, Mei; Ozaki, Kazuo; Shibano, Makio

2018-06-30

Ophiopogonis Radix (Ophiopogon root), which nourishes the yin, has been used in clinical practice to promote fluid secretion and to moisturize the lungs and skin in traditional Chinese and Japanese (Kampo) medicine. To evaluate this traditional medicinal effect, we investigated the anti-chronic inflammatory effect of Radix Ophiopogonis on senescent cells. Conversely, although several phenotypes of Ophiopogon japonicus Ker-Gawler (Liliaceae) are prevalent in Japan and China, we used these Ophiopogon roots by considering them as one crude drug, Ophiopogonis Radix. In this study, it was revealed that there are two chemotypes (Types A and B) in the root of the original plant, O. japonicus. Methylophiopogonanone A (compound 1) and methylophiopogonanone B (compound 2) were isolated as index compounds from Type A and compound 1 and ophiopogonanone A (compound 3) from Type B. In addition, ophiopogonin B (compound 4) was isolated as the main steroidal saponin from both Type A and B. The results indicated that two different methanol extracts (from Types A and B) and the main constituents of O. japonicus (compound 1-4), significantly downregulated the expression of interleukin (IL)-6 and IL-8, which were enhanced by senescent normal human dermal fibroblasts. Moreover, the two different methanol extracts and compounds 1-4 decreased IL-6 production in a strong and concentration-dependent manner by the ELISA method.

Effects of monoterpenoids, acting alone or in pairs, on seed germination and subsequent seedling growth.

PubMed

Vokou, Despina; Douvli, Panagiota; Blionis, George J; Halley, John M

2003-10-01

We compared the potential allelopathic activity of 47 monoterpenoids of different chemical groups, by estimating their effect on seed germination and subsequent growth of Lactuca sativa seedlings. Apart from individual compounds, eleven pairs at different proportions were also tested. As a group, the hydrocarbons, except for (+)-3-carene, were the least inhibitory. Of the oxygenated compounds, the least inhibitory were the acetates; whenever the free hydroxyl group of an alcohol turned into a carboxyl group, the activity of the resulting ester was markedly lower (against both germination and seedling growth). Twenty-four compounds were extremely active against seedling growth (inhibiting it by more than 85%), but only five against seed germination. The compounds that were most active against both processes belonged to the groups of ketones and alcohols; they were terpinen-4-ol, dihydrocarvone, and two carvone stereoisomers. We used a model to investigate whether compounds acted independently when applied in pairs. The combined effect varied. In half of the cases, it followed the pattern expected under the assumption of independence; in the rest, either synergistic or antagonistic interactions were found in both germination and elongation. However, even in cases of synergistic interactions, the level of inhibition was not comparable to that of a single extremely active compound, unless such a compound already participated in the combination. The specific structural factors that operate and determine the activity of monoterpenoids still remain rather obscure. The same holds true for the combined effect; its character cannot in general be predicted on the basis of individual compounds acting alone.

Hygroscopicity of organic compounds as a function of carbon chain length, carboxyl, hydroperoxy, and carbonyl functional groups

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petters, Sarah Suda; Pagonis, Demetrios; Claflin, Megan Suzanne

The albedo and microphysical properties of clouds are controlled in part by the hygroscopicity of particles serving as cloud condensation nuclei (CCN). Hygroscopicity of complex organic mixtures in the atmosphere varies widely and remains challenging to predict. Here we present new measurements characterizing the CCN activity of pure compounds in which carbon chain length and the number of hydroperoxy, carboxyl, and carbonyl functional groups were systematically varied to establish the contributions of these groups to organic aerosol apparent hygroscopicity. Apparent hygroscopicity decreased with carbon chain length and increased with polar functional groups in the order carboxyl > hydroperoxy > carbonyl.more » Activation diameters at different supersaturations deviated from the -3/2 slope in log-log space predicted by Köhler theory, suggesting that water solubility limits CCN activity of particles composed of weakly functionalized organic compounds. Results are compared to a functional group contribution model that predicts CCN activity of organic compounds. The model performed well for most compounds but under-predicted the CCN activity of hydroperoxy groups. New best-fit hydroperoxy group/water interaction parameters were derived from the available CCN data. Lastly, these results may help improve estimates of the CCN activity of ambient organic aerosols from composition data.« less

Hygroscopicity of organic compounds as a function of carbon chain length, carboxyl, hydroperoxy, and carbonyl functional groups

DOE PAGES

Petters, Sarah Suda; Pagonis, Demetrios; Claflin, Megan Suzanne; ...

2017-06-16

The albedo and microphysical properties of clouds are controlled in part by the hygroscopicity of particles serving as cloud condensation nuclei (CCN). Hygroscopicity of complex organic mixtures in the atmosphere varies widely and remains challenging to predict. Here we present new measurements characterizing the CCN activity of pure compounds in which carbon chain length and the number of hydroperoxy, carboxyl, and carbonyl functional groups were systematically varied to establish the contributions of these groups to organic aerosol apparent hygroscopicity. Apparent hygroscopicity decreased with carbon chain length and increased with polar functional groups in the order carboxyl > hydroperoxy > carbonyl.more » Activation diameters at different supersaturations deviated from the -3/2 slope in log-log space predicted by Köhler theory, suggesting that water solubility limits CCN activity of particles composed of weakly functionalized organic compounds. Results are compared to a functional group contribution model that predicts CCN activity of organic compounds. The model performed well for most compounds but under-predicted the CCN activity of hydroperoxy groups. New best-fit hydroperoxy group/water interaction parameters were derived from the available CCN data. Lastly, these results may help improve estimates of the CCN activity of ambient organic aerosols from composition data.« less

[A prospective multicenter randomized controlled clinical study on the efficacy and safety of Guaifenesin compound pseudoephedrine hydrochloride oral solution].

PubMed

Lu, Quan

2010-03-01

To evaluate efficacy and safety of Guaifenesin compound pseudoephedrine hydrochloride oral solution for the treatment of cough, expectoration, nasal congestion and runny nose in children. This was a prospective multicenter randomized single-blind, parallel-controlled clinical study. A total of 10 centers participated in this study, the actual number of cases in line with the program was 412, of whom 205 cases in trial group were treated with Guaifenesin compound pseudoephedrine hydrochloride oral solution, and 207 cases in control group with ambroxol hydrochloride oral solution, treatment of both groups persisted for 7 days. The improvement rate of each single symptom and the combined symptoms and the overall effective rate were compared between the two groups. The adverse drug reactions and compliance were assessed as well. The treatment of both groups showed efficacy. Except sputum stickiness, the improvement of all symptoms in trial group was superior to that in the control group on the 3rd day after treatment (P < 0.05) and except nasal congestion, the efficacy in all the other symptoms of trial group was better than that in the control group as well on the 7th day (P < 0.01). The improvement rate for combined symptoms of Guaifenesin compound pseudoephedrine hydrochloride oral solution was 82.9% and the overall efficacy rate was 89.3%. Guaifenesin compound Pseudoephedrine hydrochloride oral solution had higher compliance and its adverse event rate was merely 0.92%. Guaifenesin compound pseudoephedrine hydrochloride oral solution showed significant efficacy and safety in children for treatment of cough, expectoration, nasal congestion and runny nose caused by common cold or acute tracheobronchitis.

Nerve agent analogues that produce authentic soman, sarin, tabun, and cyclohexyl methylphosphonate-modified human butyrylcholinesterase.

PubMed

Gilley, Cynthia; MacDonald, Mary; Nachon, Florian; Schopfer, Lawrence M; Zhang, Jun; Cashman, John R; Lockridge, Oksana

2009-10-01

The goal was to test 14 nerve agent model compounds of soman, sarin, tabun, and cyclohexyl methylphosphonofluoridate (GF) for their suitability as substitutes for true nerve agents. We wanted to know whether the model compounds would form the identical covalent adduct with human butyrylcholinesterase that is produced by reaction with true nerve agents. Nerve agent model compounds containing thiocholine or thiomethyl in place of fluorine or cyanide were synthesized as Sp and Rp stereoisomers. Purified human butyrylcholinesterase was treated with a 45-fold molar excess of nerve agent analogue at pH 7.4 for 17 h at 21 degrees C. The protein was denatured by boiling and was digested with trypsin. Aged and nonaged active site peptide adducts were quantified by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry of the tryptic digest mixture. The active site peptides were isolated by HPLC and analyzed by MALDI-TOF-TOF mass spectrometry. Serine 198 of butyrylcholinesterase was covalently modified by all 14 compounds. Thiocholine was the leaving group in all compounds that had thiocholine in place of fluorine or cyanide. Thiomethyl was the leaving group in the GF thiomethyl compounds. However, sarin thiomethyl compounds released either thiomethyl or isopropyl, while soman thiomethyl compounds released either thiomethyl or pinacolyl. Thiocholine compounds reacted more rapidly with butyrylcholinesterase than thiomethyl compounds. Labeling with the model compounds resulted in aged adducts that had lost the O-alkyl group (O-ethyl for tabun, O-cyclohexyl for GF, isopropyl for sarin, and pinacolyl for soman) in addition to the thiocholine or thiomethyl group. The nerve agent model compounds containing thiocholine and the GF thiomethyl analogue were found to be suitable substitutes for true soman, sarin, tabun, and GF in terms of the adduct that they produced with human butyrylcholinesterase. However, the soman and sarin thiomethyl compounds yielded two types of adducts, one of which was thiomethyl phosphonate, a modification not found after treatment with authentic soman and sarin.

Thermal alterations of organic matter in coal wastes from Upper Silesia, Poland

NASA Astrophysics Data System (ADS)

Misz-Kennan, Magdalena

2010-01-01

Self-heating and self-combustion are currently taking place in some coal waste dumps in the Upper Silesian Coal Basin, Poland, e.g. the dumps at Rymer Cones, Starzykowiec, and the Marcel Coal Mine, all in the Rybnik area. These dumps are of similar age and self-heating and combustion have been occurring in all three for many years. The tools of organic petrography (maceral composition, rank, etc.), gas chromatography-mass spectrometry, and proximate and ultimate analysis are used to investigate the wastes. Organic matter occurs in quantities up to 85 vol.%, typically a few to several vol.%, in the wastes. All three maceral groups (vitrinite, liptinite, and inertinite) are present as unaltered and variously-altered constituents associated with newly-formed petrographic components (bitumen expulsions, pyrolytic carbon). The predominant maceral group is vitrinite with alterations reflected in the presence of irregular cracks, oxidation rims and, rarely, devolatilisation pores. In altered wastes, paler grey-vitrinite and/or coke dominates. The lack of plasticity, the presence of paler-coloured particles, isotropic massive coke, dispersed coked organic matter, and expulsions of bitumens all indicate that heating was slow and extended over a long time. Macerals belonging to other groups are present in unaltered form or with colours paler than the colours of the parent macerals. Based on the relative contents of organic compounds, the most important groups of these identified in the wastes are n-alkanes, acyclic isoprenoids, hopanes, polycyclic aromatic hydrocarbons (PAHs) and their derivatives, phenol and its derivatives. These compounds occur in all wastes except those most highly altered where they were probably destroyed by high temperatures. These compounds were generated mainly from liptinite-group macerals. Driven by evaporation and leaching, they migrated within and out of the dump. Their presence in some wastes in which microscopically visible organic matter is lacking suggests that they originated elsewhere and subsequently migrated through the dump piles. During their migration, the compounds fractionated, were adsorbed on minerals and/or interacted. The absence of alkenes, and of other unsaturated organic compounds, may reflect primary diagenetic processes that occurred in coals and coal shales during burial and/or organic matter type. Their absence may also be a consequence of heating that lasted many years, hydropyrolysis, and/or the participation of minerals in the reactions occurring within the dumps. The wastes contain compounds typical of organic matter of unaltered kerogen III type and the products of pyrolytic processes, and mixtures of both. In some wastes, organic compounds are completely absent having been destroyed by severe heating. The distributions of n-alkanes in many samples are typical of pyrolysates. In some wastes, narrow n-alkane distributions reflect their generation over small temperature ranges. In others, wider distributions point to greater temperature ranges. Other wastes contain n-alkane distributions typical of unaltered coal and high pristane content or mixtures of pyrolysates and unaltered waste material. The wastes also contain significant amounts of final αβ hopanes. Polycyclic aromatic hydrocarbons are represented only by two- to five-ring compounds as is typical of the thermal alteration of hard coal. Correlations between the degree of organic matter alteration and the relative contents of individual PAHs and hopanes and geochemical indicators of thermal alteration are generally poor. The properties of the organic matter (its composition and rank), temperature fluctuations within the dumps, migration of organic compounds and mineral involvement are probably responsible for this. The processes taking place in coal waste dumps undergoing self-heating and self-combustion are complicated; they are very difficult to estimate and define. The methods of organic petrology and geochemistry give complementary data allowing the processes to be described. However, each of the dumps investigated represents a separate challenge to be surmounted in any regional attempt to delineate the regional environmental impact of these waste dumps.

Flavour Chemistry of Chicken Meat: A Review

PubMed Central

Jayasena, Dinesh D.; Ahn, Dong Uk; Nam, Ki Chang; Jo, Cheorun

2013-01-01

Flavour comprises mainly of taste and aroma and is involved in consumers’ meat-buying behavior and preferences. Chicken meat flavour is supposed to be affected by a number of ante- and post-mortem factors, including breed, diet, post-mortem ageing, method of cooking, etc. Additionally, chicken meat is more susceptible to quality deterioration mainly due to lipid oxidation with resulting off-flavours. Therefore, the intent of this paper is to highlight the mechanisms and chemical compounds responsible for chicken meat flavour and off-flavour development to help producers in producing the most flavourful and consistent product possible. Chicken meat flavour is thermally derived and the Maillard reaction, thermal degradation of lipids, and interaction between these 2 reactions are mainly responsible for the generation of flavour and aroma compounds. The reaction of cysteine and sugar can lead to characteristic meat flavour specially for chicken and pork. Volatile compounds including 2-methyl-3-furanthiol, 2-furfurylthiol, methionol, 2,4,5-trimethyl-thiazole, nonanol, 2-trans-nonenal, and other compounds have been identified as important for the flavour of chicken. However 2-methyl-3-furanthiol is considered as the most vital chemical compound for chicken flavour development. In addition, a large number of heterocyclic compounds are formed when higher temperature and low moisture conditions are used during certain cooking methods of chicken meat such as roasting, grilling, frying or pressure cooking compared to boiled chicken meat. Major volatile compounds responsible for fried chicken are 3,5-dimethyl-1,2,4-trithiolanes, 2,4,6-trimethylperhydro-1,3,5-dithiazines, 3,5-diisobutyl-1,2,4-trithiolane, 3-methyl-5-butyl-1,2,4-trithiolane, 3-methyl-5-pentyl-1,2,4-trithiolane, 2,4-decadienal and trans-4,5-epoxy-trans-2-decenal. Alkylpyrazines were reported in the flavours of fried chicken and roasted chicken but not in chicken broth. The main reason for flavour deterioration and formation of undesirable “warmed over flavour” in chicken meat products are supposed to be the lack of α-tocopherol in chicken meat. PMID:25049846

Bioactive compounds and encapsulation of Yanang (Tiliacora triandra) leaves.

PubMed

Singthong, Jittra; Oonsivilai, Ratchadaporn; Oonmetta-Aree, Jirawan; Ningsanond, Suwayd

2014-01-01

Yanang (Tiliacora triandra) has been known as vegetable and herbal in northeast Thailand and Lao People's Democratic Republic. Extracts from Yanang leaves contain high amounts of polyphenol constituents possessing antioxidant activity. This work investigated bioactive compounds of Yanang extracts prepared by infusion with water, ethanol and acetone. Furthermore, this paper reports the design of the experimental method for optimization of Yanang encapsulation using three independent variables: the ratio of core material (Yanang), to wall material (gum Arabic), gum Arabic concentration and inlet temperature of spray drying on bioactive compounds stability. The stability of bioactive compounds was evaluated using phenolic compounds, total antioxidant, carotenoids and chlorophyll. The study of the bioactivity of Yanang extracts found that extraction with water was the appropriate application. The study of Yanang encapsulation demonstrated that gum Arabic, as coating agents, protected bioactive compounds of Yanang. Optimized condition for the encapsulation was at the ratio of core to wall {1:4}, in gum Arabic concentration 10% (w/v), and inlet temperature at 160▯C. The results show that the bioactive compounds were mainly affected by the ratio of core to wall material. Besides, moisture content and particle size of encapsulation depend on inlet temperature of spray drying, and gum Arabic concentration, respectively. This optimization reveals that the encapsulation process did not lose the bioactive compounds. Yanang extract with water was the main phenolic compound and showed high antioxidant activities. This study demonstrates the potentials of using spray drying process and optimization for the encapsulation of herbal products.

Evaluation of hippuric acid content in goat milk as a marker of feeding regimen.

PubMed

Carpio, A; Bonilla-Valverde, D; Arce, C; Rodríguez-Estévez, V; Sánchez-Rodríguez, M; Arce, L; Valcárcel, M

2013-09-01

Organic producers, traders, and consumers must address 2 issues related to milk: authentication of the production system and nutritional differentiation. The presence of hippuric acid (HA) in goat milk samples has been proposed as a possible marker to differentiate the feeding regimen of goats. The objective of this work is to check the hypothesis that HA could be a marker for the type of feeding regimen of goats by studying the influence of production system (conventional or organic) and feeding regimen (with or without grazing fodder). With this purpose, commercial cow and goat milk samples (n=27) and raw goat milk samples (n=185; collected from different breeds, localizations, and dates) were analyzed. Samples were grouped according to breed, feeding regimen, production system, and origin to compare HA content by ANOVA and honestly significant difference Tukey test at a confidence level of ≥95%. Hippuric acid content was obtained by analyzing milk samples with capillary electrophoresis. This method was validated by analyzing part of the samples with HPLC as a reference technique. Sixty-nine raw goat milk samples (of the total 158 samples analyzed in this work) were quantified by capillary electrophoresis. In these samples, the lowest average content for HA was 7±3 mg/L. This value corresponds to a group of conventional raw milk samples from goats fed with compound feed. The highest value of this group was 28±10 mg/L, corresponding to goats fed compound feed plus grass. Conversely, for organic raw goat milk samples, the highest concentration was 67±14 mg/L, which corresponds to goats fed grass. By contrast, the lowest value of this organic group was 26±10 mg/L, which belongs to goats fed organic compounds. Notice that the highest HA average content was found in samples from grazing animals corresponding to the organic group. This result suggests that HA is a good marker to determine the type of goats feeding regimen; a high content of HA represents a diet based mainly or exclusively on eating green grass (grazing), independently of the production system. Hence, this marker would not be useful for the actual organic policies to distinguish organic milk under the current regulations, because organic dairy ruminants can be fed organic compound feed and conserved fodder without grazing at all. Copyright © 2013 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Study on the synergic effect of natural compounds on the microbial quality decay of packed fish hamburger.

PubMed

Corbo, M R; Speranza, B; Filippone, A; Granatiero, S; Conte, A; Sinigaglia, M; Del Nobile, M A

2008-10-31

The effectiveness of natural compounds in slowing down the microbial quality decay of refrigerated fish hamburger is addressed in this study. In particular, the control of the microbiological spoilage by combined use of three antimicrobials, and the determination of their optimal composition to extend the fish hamburger Microbiological Stability Limit (MAL) are the main objectives of this work. Thymol, grapefruit seed extract (GFSE) and lemon extract were tested for monitoring the cell growth of the main fish spoilage microorganisms (Pseudomonas fluorescens, Photobacterium phosphoreum and Shewanella putrefaciens), inoculated in fish hamburgers, and the growth of mesophilic and psychrotrophic bacteria. A Central Composite Design (CCD) was developed to highlight a possible synergic effect of the above natural compounds. Results showed an increase in the MAL value for hamburgers mixed with the antimicrobial compounds, compared to the control sample. The optimal antimicrobial compound composition, which corresponds to the maximal MAL value determined in this study, is: 110 mgL(-1) of thymol, 100 mgL(-1) of GFSE and 120 mgL(-1) of lemon extract. The presence of the natural compounds delay the sensorial quality decay without compromising the flavor of the fish hamburgers.

Enhanced Characterization of the Smell of Death by Comprehensive Two-Dimensional Gas Chromatography-Time-of-Flight Mass Spectrometry (GCxGC-TOFMS)

PubMed Central

Dekeirsschieter, Jessica; Stefanuto, Pierre-Hugues; Brasseur, Catherine; Haubruge, Eric; Focant, Jean-François

2012-01-01

Soon after death, the decay process of mammalian soft tissues begins and leads to the release of cadaveric volatile compounds in the surrounding environment. The study of postmortem decomposition products is an emerging field of study in forensic science. However, a better knowledge of the smell of death and its volatile constituents may have many applications in forensic sciences. Domestic pigs are the most widely used human body analogues in forensic experiments, mainly due to ethical restrictions. Indeed, decomposition trials on human corpses are restricted in many countries worldwide. This article reports on the use of comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GCxGC-TOFMS) for thanatochemistry applications. A total of 832 VOCs released by a decaying pig carcass in terrestrial ecosystem, i.e. a forest biotope, were identified by GCxGC-TOFMS. These postmortem compounds belong to many kinds of chemical class, mainly oxygen compounds (alcohols, acids, ketones, aldehydes, esters), sulfur and nitrogen compounds, aromatic compounds such as phenolic molecules and hydrocarbons. The use of GCxGC-TOFMS in study of postmortem volatile compounds instead of conventional GC-MS was successful. PMID:22723918

Evaluation of the Cytotoxicity of Satureja spicigera and Its Main Compounds

PubMed Central

Gohari, Ahmad Reza; Ostad, Seyed Nasser; Moradi-Afrapoli, Fahimeh; Malmir, Maryam; Tavajohi, Shohreh; Akbari, Hassan; Saeidnia, Soodabeh

2012-01-01

Satureja spicigera (Lamiaceae) grows wildly in Northwest of Iran. In this study, bioassay-guided isolation and identification of the main compounds has been reported using various chromatographic methods and comparison of their spectral data with those reported in the literature. Brine shrimp lethality and four cancerous cell lines HT29/219, Caco2, NIH-3T3, and T47D were used for cytotoxicity evaluations. From the aerial parts of S. spicigera, nine known compounds including two flavanones, 5,7,3′,5′-tetrahydroxy flavanone (8) and 5,4′-dihydroxy-3′-methoxyflavanone-7-(6′′-O-α-L-rhamnopyranosyl)-β-D-glucopyranoside (9), one dihydrochalcone, nubigenol (7), together with thymoquinone (1), thymol (2), carvacrol (3), β-sitosterol (4), ursolic acid (5) and oleanolic acid (6) were identified. Among the isolated chalcone and flavanones, compound 8 was effective against Artemia salina larva (LC50= 2 μg/mL) and only the compound 9 demonstrated IC50 value of 98.7 μg/mL on the T47D (human, breast, ductal carcinoma). Other compounds did not show significant inhibition of the cell growth. PMID:22623883

Towards Automatically Aligning German Compounds with English Word Groups in an Example-Based Translation System.

ERIC Educational Resources Information Center

Jones, Daniel; Alexa, Melina

As part of the development of a completely sub-symbolic machine translation system, a method for automatically identifying German compounds was developed. Given a parallel bilingual corpus, German compounds are identified along with their English word groupings by statistical processing alone. The underlying principles and the design process are…

Interaction of Monobenzamidine-Linked Trypanocides with the Trypanosoma brucei P2 Aminopurine Transporter

PubMed Central

Stewart, Mhairi L.; Boussard, Cyrille; Brun, Reto; Gilbert, Ian H.; Barrett, Michael P.

2005-01-01

Single benzamidine group-carrying compounds were shown to interact with the Trypanosoma brucei P2 aminopurine transporter. Replacement of the amidine with a guanidine group decreased affinity. Trypanocidal activity was evident, but compounds were equally toxic against trypanosomes lacking the P2 transporter, which indicates additional uptake routes for monobenzamidine-derived compounds. PMID:16304196

In vitro toxicological evaluation of essential oils and their main compounds used in active food packaging: A review.

PubMed

Llana-Ruiz-Cabello, Maria; Pichardo, Silvia; Maisanaba, Sara; Puerto, Maria; Prieto, Ana I; Gutiérrez-Praena, Daniel; Jos, Angeles; Cameán, Ana M

2015-07-01

Essential oils (EOs) and their main constituent compounds have been extensively investigated due to their application in the food industry for improving the shelf life of perishable products. Although they are still not available for use in food packaging in the market in Europe, considerable research in this field has been carried out recently. The safety of these EOs should be guaranteed before being commercialized. The aim of this work was to review the scientific publications, with a primary focus on the last 10 years, with respect to different in vitro toxicological aspects, mainly focussed on mutagenicity/genotoxicity. In general, fewer genotoxic studies have been reported on EOs in comparison to their main components, and most of them did not show mutagenic activity. However, more studies are needed in this field since the guidelines of the European Food Safety Authority have not always been followed accurately. The mutagenic/genotoxic activities of these substances have been related to metabolic activation. Therefore, in vivo tests are required to confirm the absence of genotoxic effects. Considering the great variability of the EOs and their main compounds, a case-by-case evaluation is needed to assure their safe use in food packaging. Copyright © 2015 Elsevier Ltd. All rights reserved.

Structure-activity relationship and docking studies of thiazolidinedione-type compounds with monoamine oxidase B.

PubMed

Carroll, Richard T; Dluzen, Dean E; Stinnett, Hilary; Awale, Prabha S; Funk, Max O; Geldenhuys, Werner J

2011-08-15

The neuroprotective activity of pioglitazone and rosiglitazone in the MPTP parkinsonian mouse prompted us to evaluate a set of thiazolidinedione (TZD) type compounds for monoamine oxidase A and B inhibition activity. These compounds were able to inhibit MAO-B over several log units of magnitude (82 nM to 600 μM). Initial structure-activity relationship studies identified key areas to modify the aromatic substituted TZD compounds. Primarily, substitutions on the aromatic group and the TZD nitrogen were key areas where activity was enhanced within this group of compounds. Copyright © 2011 Elsevier Ltd. All rights reserved.

Design, synthesis and structure-activity relationship evaluation of novel LpxC inhibitors as Gram-negative antibacterial agents.

PubMed

Ding, Shi; Dai, Rui-Yang; Wang, Wen-Ke; Cao, Qiao; Lan, Le-Fu; Zhou, Xian-Li; Yang, Yu-She

2018-01-15

LpxC inhibitors are new-type antibacterial agents developed in the last twenty years, mainly against Gram-negative bacteria infections. To develop novel LpxC inhibitors with good antibacterial activities and biological metabolism, we summarized the basic skeleton of reported LpxC inhibitors, designed and synthesized several series of compounds and tested their antibacterial activities against Escherichial coli and Pseudomonas aeruginosa in vitro. Structure-activity relationships have been discussed in this article. The metabolism stability of YDL-2, YDL-5, YDL-8, YDL-14, YDL-20-YDL-23 have been evaluated in liver microsomes, which indicated that the 2-amino isopropyl group may be a preferred structure than the 2-hydroxy ethyl group in the design of LpxC inhibitors. Copyright © 2017 Elsevier Ltd. All rights reserved.

Structure of a novel sulfate-containing mycobacterial glycolipid.

PubMed

López Marín, L M; Lanéelle, M A; Promé, D; Lanéelle, G; Promé, J C; Daffé, M

1992-11-17

We described previously the unusual structures of the two major C-mycoside glycopeptidolipids from Mycobacterium fortuitum biovar. peregrinum. More polar glycolipids, potentially more interesting in terms of antigenicity, were also present in the strains. A combination of FAB mass spectrometry, NMR, chemical analyses, and radiolabeling was successfully applied to these glycolipids to arrive at the unexpected and novel structure for the more polar compound. This consisted of the "orthodox" basic structure of the apolar C-mycosides, modified at the alaninol end by the presence of a sulfate group on position 2 of a 3,4-di-O-methylrhamnosyl residue. This novel and second class of sulfate-containing mycobacterial glycolipid may provide a chemical basis for the differentiation and classification of members of the M. fortuitum complex, the main group causing human diseases among the many fast-growing mycobacteria widely distributed in nature.

Multifunctional materials and composites

DOEpatents

Seo, Dong-Kyun; Jeon, Ki-Wan

2017-08-22

Forming multifunctional materials and composites thereof includes contacting a first material having a plurality of oxygen-containing functional groups with a chalcogenide compound, and initiating a chemical reaction between the first material and the chalcogenide compound, thereby replacing oxygen in some of the oxygen-containing functional groups with chalcogen from the chalcogen-containing compound to yield a second material having chalcogen-containing functional groups and oxygen-containing functional groups. The first material is a carbonaceous material or a macromolecular material. A product including the second material is collected and may be processed further to yield a modified product or a composite.

Organophosphate pesticides exposure among farmworkers: pathways and risk of adverse health effects.

PubMed

Suratman, Suratman; Edwards, John William; Babina, Kateryna

2015-01-01

Organophosphate (OP) compounds are the most widely used pesticides with more than 100 OP compounds in use around the world. The high-intensity use of OP pesticides contributes to morbidity and mortality in farmworkers and their families through acute or chronic pesticides-related illnesses. Many factors contributing to adverse health effects have been investigated by researchers to determine pathways of OP-pesticide exposure among farmers in developed and developing countries. Factors like wind/agricultural pesticide drift, mixing and spraying pesticides, use of personal protective equipment (PPE), knowledge, perceptions, washing hands, taking a shower, wearing contaminated clothes, eating, drinking, smoking, and hot weather are common in both groups of countries. Factors including low socioeconomic status areas, workplace conditions, duration of exposure, pesticide safety training, frequency of applying pesticides, spraying against the wind, and reuse of pesticide containers for storage are specific contributors in developing countries, whereas housing conditions, social contextual factors, and mechanical equipment were specific pathways in developed countries. This paper compares existing research in environmental and behavioural exposure modifying factors and biological monitoring between developing and developed countries. The main objective of this review is to explore the current depth of understanding of exposure pathways and factors increasing the risk of exposure potentially leading to adverse health effects specific to each group of countries.

A study on isolation of chemical constituents from Sophora flavescens Ait. and their anti-glioma effects.

PubMed

Zheng, Kebin; Li, Chunhui; Shan, Xiaosong; Liu, Haipeng; Fan, Wufang; Wang, Zhenshan

2014-01-01

Sophora flavescens Ait. is a traditional Chinese medicine with a long history in China. It is mainly used in the treatment of heat dysentery and similar ailments in the clinical. The objective of this paper was to isolate, purify and identify alkaloids from Sophora flavescens Ait. and to explore their inhibitory effects on C6 glioma cells. Column chromatography, extraction and NMR spectroscopy were used to structurally identify the isolated compounds. MTT assay and flow cytometry were used to detect the inhibitory effect of matrine on C6 cells. Three compounds were isolated from Sophora flavescens Ait., namely matrine, oxymatrine and lupeol. Different concentrations of matrine solution all had inhibitory effects on growth of C6 cell lines, which showed apparent dose-effect relationship. Compared with the control group, proportion of G0/G1 phase cells increased in each matrine concentration group to a maximum of 79.8%; proportion of S phase cells reduced, and proportion of G2/M phase cells declined slightly to a minimum of 6.3%, suggesting that after the action of matrine proliferation of C6 cells was significantly inhibited and the cells were arrested in the G1 phase. We concluded that Sophora flavescens Ait. has an inhibitory effect on C6 cell proliferation.

Solid-state structure of 1-(diaminomethylene)thiouron-1-ium propionate

NASA Astrophysics Data System (ADS)

Janczak, Jan

2017-10-01

The single crystals of 1-(diaminomethylene)thiouron-1-ium propionate suitable for the X-ray analysis were grown using a solution growth technique room temperature. The compound crystallises in the centrosymmetric C2/c space group of the monoclinic system. The conformation of the 1-(diaminomethylene)thiouron-1-ium cation is not strictly planar, but slightly twisted. Both planar arms of the cation are oppositely rotated by 2.1(1)° around the Csbnd N bonds involving the central N atom. The propionate(-) anion is also non-planar, the carboxylate group is turned by 4.3(1)° in relation to the planar carbon chain. The arrangement of oppositely charged components, i.e. 1-(diaminomethylene)thiouron-1-ium cations and propionate(-) anions in the crystal is mainly determined by ionic and Nsbnd H⋯O hydrogen bonding interactions forming two-dimensional network aligned to (100) plane. The neighbouring 2D layers interact via much weaker Nsbnd H⋯S hydrogen bonds forming three-dimensional hydrogen bonded network. Hirshfeld surface and the analysis of 2D fingerprint plots are illustrating both quantitatively and qualitatively interactions governing the supramolecular assemblies. The compound was also characterised by the FT-IR and Raman spectroscopy. The vibrational assignments have been supported by the isotopic frequency shift.

The mode of emplacement of Neogene flood basalts in eastern Iceland: Facies architecture and structure of simple aphyric basalt groups

NASA Astrophysics Data System (ADS)

Óskarsson, Birgir V.; Riishuus, Morten S.

2014-12-01

Simple flows (tabular) in the Neogene flood basalt sections of Iceland are described and their mode of emplacement assessed. The flows belong to three aphyric basalt groups: the Kumlafell group, the Hólmatindur group and the Hjálmadalur group. The groups can be traced over 50 km and originate in the Breiðdalur-Thingmuli volcanic zone. The groups have flow fields that display mixed volcanic facies architecture and can be classified after dominating type morphology. The Kumlafell and the Hólmatindur groups have predominantly simple flows of pāhoehoe and rubbly pāhoehoe morphologies with minor compound or lobate pāhoehoe flows. The Hjálmadalur group has simple flows of rubbly pāhoehoe, but also includes minor compound or lobate flows of rubble and 'a'ā. Simple flows are most common in the distal and medial areas from the vents, while more lobate flows in proximal areas. The simple flows are formed by extensive sheet lobes that are several kilometers long with plane-parallel contacts, some reaching thicknesses of ~ 40 m (aspect ratios < 0.01). They have overlapping contacts and are free of tubes and inflation structures. Their internal structure consists generally of a simple upper vesicular crust, a dense core and a thin basal vesicular zone. The brecciated flow-top is formed by clinker and crustal rubble, the clinker often welded or agglutinated. The simple flows erupted from seemingly short-lived fissures and have the characteristics of cooling-limited flows. We estimate the effusion rates to be ~ 105 m3/s for the simple flows of the Kumlafell and Hólmatindur groups and ~ 104 m3/s for the Hjálmadalur group. The longest flows advanced 15-20 km from the fissures, with lava streams of fast propagating flows inducing tearing and brecciation of the chilled crust. Compound or lobate areas appear to reflect areas of low effusion rates or the interaction of the lava with topographic barriers or wetlands, resulting in chaotic flowage. Slowing lobes with brecciated flow-tops developed into 'a'ā flows. The groups interdigitated with lava groups from the Reyðarfjörður volcanic zone to the east, and the exhumed Breiðdalur-Thingmuli volcanic zone which appear to have formed as a flank lineament parallel the main rift zone. Flood basalt volcanism in flank areas may support a mantle anomaly more pronounced and/or perhaps more widespread in the Neogene of Iceland than today. Eruptions of simple flows have not been observed in modern times and are significant for models of crustal accretion in Iceland and other Large Igneous Provinces.

Adhesives from modified soy protein

DOEpatents

Sun, Susan [Manhattan, KS; Wang, Donghai [Manhattan, KS; Zhong, Zhikai [Manhattan, KS; Yang, Guang [Shanghai, CN

2008-08-26

The present invention provides useful adhesive compositions having similar adhesive properties to conventional UF and PPF resins. The compositions generally include a protein portion and modifying ingredient portion selected from the group consisting of carboxyl-containing compounds, aldehyde-containing compounds, epoxy group-containing compounds, and mixtures thereof. The composition is preferably prepared at a pH level at or near the isoelectric point of the protein. In other preferred forms, the adhesive composition includes a protein portion and a carboxyl-containing group portion.

Purine Inhibitors Of Protein Kinases, G Proteins And Polymerases

DOEpatents

Gray, Nathanael S. , Schultz, Peter , Kim, Sung-Hou , Meijer, Laurent

2003-09-09

The invention provides compounds having the structure: ##STR1## where, R.sup.1 is a member selected from the group consisting of H and NH.sub.2 ; R.sup.2 is member selected from the group consisting of H, CO.sub.2 H, OH and halogen; and R.sup.3 is a member selected from the group consisting of CO.sub.2 H, NH.sub.2 and halogen. Also provided are methods of using the compounds and formulations containing the compounds.

Investigation on modes of toxic action to rats based on aliphatic and aromatic compounds and comparison with fish toxicity based on exposure routes.

PubMed

He, Jia; Li, Jin J; Wen, Yang; Tai, Hong W; Yu, Yang; Qin, Wei C; Su, Li M; Zhao, Yuan H

2015-06-01

The modes of toxic action (MOAs) play an important role in the assessment of the ecotoxicity of organic pollutants. However, few studies have been reported on the MOAs in rat toxicity. In this paper, the toxic contributions of functional groups in 1255 aromatic compounds were calculated from regression and were then compared with the toxic contributions in aliphatic compounds. The results show that some functional groups have same toxic contributions both in aromatic and aliphatic compounds, but some have not. To investigate the MOAs in rat toxicity, the distribution of toxic ratio (TR) was examined for well-known baseline and less inert compounds and thresholds of log TR=0.3 and 0.5 were used to classify baseline, less inert and reactive compounds. The results showed that some compounds identified as baseline compounds in fish toxicity were also classified as baseline compounds in rat toxicity. Except for phenols and anilines which were identified as less inert compounds in fish toxicity, aromatic compounds with functional groups such as ether, nitrile, nitrophenol, isocyanatoe and chloro were identified as less inert chemicals in rat toxicity. Reactive compounds identified in fish toxicity exhibit greater toxicity to rats. These compounds can undergo nucleophilic substitution, acylation and Schiff base formation with biological macromolecules. The critical body residues (CBRs) calculated from absorption and bioconcentration show that log 1/CBRs in rat toxicity are not equal to that in fish for some compounds. It suggests that the exposure route can affect the identification of MOAs between these two species for these compounds. Copyright © 2015 Elsevier Ltd. All rights reserved.