A Workflow to Investigate Exposure and Pharmacokinetic ...

EPA Pesticide Factsheets

Background: Adverse outcome pathways (AOPs) link adverse effects in individuals or populations to a molecular initiating event (MIE) that can be quantified using in vitro methods. Practical application of AOPs in chemical-specific risk assessment requires incorporation of knowledge on exposure, along with absorption, distribution, metabolism, and excretion (ADME) properties of chemicals.Objectives: We developed a conceptual workflow to examine exposure and ADME properties in relation to an MIE. The utility of this workflow was evaluated using a previously established AOP, acetylcholinesterase (AChE) inhibition.Methods: Thirty chemicals found to inhibit human AChE in the ToxCast™ assay were examined with respect to their exposure, absorption potential, and ability to cross the blood–brain barrier (BBB). Structures of active chemicals were compared against structures of 1,029 inactive chemicals to detect possible parent compounds that might have active metabolites.Results: Application of the workflow screened 10 “low-priority” chemicals of 30 active chemicals. Fifty-two of the 1,029 inactive chemicals exhibited a similarity threshold of ≥ 75% with their nearest active neighbors. Of these 52 compounds, 30 were excluded due to poor absorption or distribution. The remaining 22 compounds may inhibit AChE in vivo either directly or as a result of metabolic activation.Conclusions: The incorporation of exposure and ADME properties into the conceptual workflow e

Greener Synthesis and Chemical transformations Using Sustainable Alternative Methods and Applications of Nano-Catalysts

EPA Science Inventory

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, namely greener reaction medium in aqueous or solventfree conditions and using alternative activation via microwave or photocatalytic activation. Eco-friendly synthesis of nanoma...

Chemical enhanced oil recovery (EOR) activities in Indonesia: How it's future

NASA Astrophysics Data System (ADS)

Abdurrahman, Muslim

2017-05-01

Enhanced oil recovery (EOR) is a proven method for increasing oil production in many oil fields in the world. Huge oil remaining in the reservoir after primary and secondary recovery stage are the main reason for developing EOR methods. Approximately of 49.50 billion barrels oil as a candidate for EOR activities in Indonesia. This present study focuses on the chemical EOR activities involved surfactant and polymer. This research based on pertinent information from various resources such as journal papers, conference papers, and report from the government. Based on this information, this paper explain in detail the progress of each project and it shows the potential oil field employ chemical EOR in the near future. Generally, the EOR activities can be categorized into two phases such as preliminary study phase and field implementation phase. In the preliminary study, the activities simply involve experimental and/or simulation works. Following the preliminary is the field implementation phase which can be categorized into three phases such as field trial, pilot project, and full-scale. In fact, several activities have been conducted by Lemigas (government oil and gas research center), Institut Teknologi Bandung, Institut Pertanian Bogor. These activities focused on laboratory and simulation work. Those institutions have been developing the chemical formula collaborating with oil companies for applying the EOR method in their oil fields. Currently, status of chemical EOR activities include 5 oil fields under pilot project and 12 oil fields under field trial. There are 7 oil fields applying surfactant, 4 oil fields by alkaline-surfactant-polymer (ASP), 2 oil fields by polymer, 1 oil field by surfactant polymer (SP), and 1 oil field by caustic. According to this information, we will have insight knowledge about the EOR current activities, the main issues, future activities on chemical EOR in Indonesia. Moreover, this study can became the preliminary information for researchers who interested conducting further research and development on the chemical EOR activities in the near future.

Target Fishing for Chemical Compounds using Target-Ligand Activity data and Ranking based Methods

PubMed Central

Wale, Nikil; Karypis, George

2009-01-01

In recent years the development of computational techniques that identify all the likely targets for a given chemical compound, also termed as the problem of Target Fishing, has been an active area of research. Identification of likely targets of a chemical compound helps to understand problems such as toxicity, lack of efficacy in humans, and poor physical properties associated with that compound in the early stages of drug discovery. In this paper we present a set of techniques whose goal is to rank or prioritize targets in the context of a given chemical compound such that most targets that this compound may show activity against appear higher in the ranked list. These methods are based on our extensions to the SVM and Ranking Perceptron algorithms for this problem. Our extensive experimental study shows that the methods developed in this work outperform previous approaches by 2% to 60% under different evaluation criterions. PMID:19764745

A thermal extrapolation method for the effective temperatures and internal energies of activated ions

NASA Astrophysics Data System (ADS)

Meot-Ner (Mautner), Michael; Somogyi, Árpád

2007-11-01

The internal energies of dissociating ions, activated chemically or collisionally, can be estimated using the kinetics of thermal dissociation. The thermal Arrhenius parameters can be combined with the observed dissociation rate of the activated ions using kdiss = Athermalexp(-Ea,thermal/RTeff). This Arrhenius-type relation yields the effective temperature, Teff, at which the ions would dissociate thermally at the same rate, or yield the same product distributions, as the activated ions. In turn, Teff is used to calculate the internal energy of the ions and the energy deposited by the activation process. The method yields an energy deposition efficiency of 10% for a chemical ionization proton transfer reaction and 8-26% for the surface collisions of various peptide ions. Internal energies of ions activated by chemical ionization or by gas phase collisions, and of ions produced by desorption methods such as fast atom bombardment, can be also evaluated. Thermal extrapolation is especially useful for ion-molecule reaction products and for biological ions, where other methods to evaluate internal energies are laborious or unavailable.

The Chemical Potential of Plasma Membrane Cholesterol: Implications for Cell Biology.

PubMed

Ayuyan, Artem G; Cohen, Fredric S

2018-02-27

Cholesterol is abundant in plasma membranes and exhibits a variety of interactions throughout the membrane. Chemical potential accounts for thermodynamic consequences of molecular interactions, and quantifies the effective concentration (i.e., activity) of any substance participating in a process. We have developed, to our knowledge, the first method to measure cholesterol chemical potential in plasma membranes. This was accomplished by complexing methyl-β-cyclodextrin with cholesterol in an aqueous solution and equilibrating it with an organic solvent containing dissolved cholesterol. The chemical potential of cholesterol was thereby equalized in the two phases. Because cholesterol is dilute in the organic phase, here activity and concentration were equivalent. This equivalence allowed the amount of cholesterol bound to methyl-β-cyclodextrin to be converted to cholesterol chemical potential. Our method was used to determine the chemical potential of cholesterol in erythrocytes and in plasma membranes of nucleated cells in culture. For erythrocytes, the chemical potential did not vary when the concentration was below a critical value. Above this value, the chemical potential progressively increased with concentration. We used standard cancer lines to characterize cholesterol chemical potential in plasma membranes of nucleated cells. This chemical potential was significantly greater for highly metastatic breast cancer cells than for nonmetastatic breast cancer cells. Chemical potential depended on density of the cancer cells. A method to alter and fix the cholesterol chemical potential to any value (i.e., a cholesterol chemical potential clamp) was also developed. Cholesterol content did not change when cells were clamped for 24-48 h. It was found that the level of activation of the transcription factor STAT3 increased with increasing cholesterol chemical potential. The cholesterol chemical potential may regulate signaling pathways. Copyright © 2018. Published by Elsevier Inc.

Nondestructive reactivation of chemical protective garments. Final report, June 1985-July 1989

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

Chang, K.W.; Chang, S.Y.; Klemperer, E.

In the near future, chemical protective combat uniforms may be worn by Army personnel on a continuous basis. Activated carbon, the operative component, has diminished capacity for sorbing chemical agents after it has been exposed to dirt, sweat, cigarette smoke, engine exhaust, petroleum products and numerous other elements routinely present in the battlefield environment. This report summarizes the development of two nondestructive methods for cleaning and reactivating soiled chemical protective garments. Complete reactivation was achieved when the aqueous i-propanol iodine displacement method of Manes, which removed all but pure hydrocarbon oil soils from the current overgarment Type III foam ormore » Kynol activated carbon fiber material, was applied in nonaqueous solvent. Subsequently, a nonaqueous solvent method that requires less handling was chosen in designing a truck-mounted system. It features non-agitative flow of methylene chloride and methanol around the chemical-protective garments suspended between ultrasonic transducers. Both methods restore full sorptivity to the Type III foam liner. There is a one-time 10% loss of activated carbon without any loss of sorptivity. The volatile solvents are more easily removed, and can be economically recovered. Overall features of a mobile unit have been sketched.« less

In silico study of in vitro GPCR assays by QSAR modeling ...

EPA Pesticide Factsheets

The U.S. EPA is screening thousands of chemicals of environmental interest in hundreds of in vitro high-throughput screening (HTS) assays (the ToxCast program). One goal is to prioritize chemicals for more detailed analyses based on activity in molecular initiating events (MIE) of adverse outcome pathways (AOPs). However, the chemical space of interest for environmental exposure is much wider than this set of chemicals. Thus, there is a need to fill data gaps with in silico methods, and quantitative structure-activity relationships (QSARs) are a proven and cost effective approach to predict biological activity. ToxCast in turn provides relatively large datasets that are ideal for training and testing QSAR models. The overall goal of the study described here was to develop QSAR models to fill the data gaps in a larger environmental database of ~32k structures. The specific aim of the current work was to build QSAR models for 18 G-Protein Coupled Receptor (GPCR) assays, part of the aminergic category. Two QSAR modeling strategies were adopted: classification models were developed to separate chemicals into active/non-active classes, and then regression models were built to predict the potency values of the bioassays for the active chemicals. Multiple software programs were used to calculate constitutional, topological and substructural molecular descriptors from two-dimensional (2D) chemical structures. Model-fitting methods included PLSDA (partial least squares d

COMPARISON OF IN VIVO AND IN VITRO CHEMICAL SCREENING ASSAYS FOR ESTROGEN-RESPONSIVE PROTEIN BIOMARKER EXPRESSION IN THE SHEEPSHEAD MINNOW (CYPRINODON VARIEGATUS)

EPA Science Inventory

Animal welfare concerns and the high cost associated with in vivo chemical screening methods have prompted efforts to develop highly specific and sensitive in vitro techniques to evaluate chemicals for endocrine activity. Diagnostic biomarkers developed using in vitro methods sho...

SAR/QSAR methods in public health practice

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

Demchuk, Eugene, E-mail: edemchuk@cdc.gov; Ruiz, Patricia; Chou, Selene

2011-07-15

Methods of (Quantitative) Structure-Activity Relationship ((Q)SAR) modeling play an important and active role in ATSDR programs in support of the Agency mission to protect human populations from exposure to environmental contaminants. They are used for cross-chemical extrapolation to complement the traditional toxicological approach when chemical-specific information is unavailable. SAR and QSAR methods are used to investigate adverse health effects and exposure levels, bioavailability, and pharmacokinetic properties of hazardous chemical compounds. They are applied as a part of an integrated systematic approach in the development of Health Guidance Values (HGVs), such as ATSDR Minimal Risk Levels, which are used to protectmore » populations exposed to toxic chemicals at hazardous waste sites. (Q)SAR analyses are incorporated into ATSDR documents (such as the toxicological profiles and chemical-specific health consultations) to support environmental health assessments, prioritization of environmental chemical hazards, and to improve study design, when filling the priority data needs (PDNs) as mandated by Congress, in instances when experimental information is insufficient. These cases are illustrated by several examples, which explain how ATSDR applies (Q)SAR methods in public health practice.« less

Apparatus for rapid measurement of aerosol bulk chemical composition

DOEpatents

Lee, Yin-Nan E.; Weber, Rodney J.; Orsini, Douglas

2006-04-18

An apparatus for continuous on-line measurement of chemical composition of aerosol particles with a fast time resolution is provided. The apparatus includes an enhanced particle size magnifier for producing activated aerosol particles and an enhanced collection device which collects the activated aerosol particles into a liquid stream for quantitative analysis by analytical means. Methods for on-line measurement of chemical composition of aerosol particles are also provided, the method including exposing aerosol carrying sample air to hot saturated steam thereby forming activated aerosol particles; collecting the activated aerosol particles by a collection device for delivery as a jet stream onto an impaction surface; and flushing off the activated aerosol particles from the impaction surface into a liquid stream for delivery of the collected liquid stream to an analytical instrument for quantitative measurement.

New propolis type from north-east Brazil: chemical composition, antioxidant activity and botanical origin.

PubMed

Ferreira, Joselena M; Fernandes-Silva, Caroline C; Salatino, Antonio; Negri, Giuseppina; Message, Dejair

2017-08-01

Propolis is a bee product with wide diversity of biological activity. It has a complex composition, which is dependent on its botanical source. The present study aimed to determine the chemical profile, antioxidant activity and botanical origin of two samples of a propolis type from two locations of the state of Rio Grande do Norte (RN, north-east Brazil). The standard chemical characteristics of the RN propolis are similar or superior to the internationally marketed Brazilian green propolis. RN propolis from two locations have high antioxidant activity, corresponding to 10% (municipality of Afonso Bezerra) and 13% (municipality of Alto do Rodrigues) of quercetin activity by the 2,2-diphenyl-1-picrylhydrazyl method and to 15% (both locations) by the β-carotene discoloration method. High-performance liquid chromatography with diode array detection (HPLC-DAD)-electrospray ionization-tandem mass spectrometry analyses revealed that most constituents of the RN propolis are flavonoids, mainly flavonols and chalcones. HPLC-DAD analysis of ethanol extracts revealed a great similarity between the chemical profile of RN propolis and shoot apices of 'jurema-preta' (Mimosa tenuiflora, Leguminosae, Mimosoideae). 'Jurema-preta' shoot apices are likely resin sources of RN propolis. The chemical characteristics and antioxidant property of RN propolis provide promising prospects for the introduction of this type of propolis into the apicultural market. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

[Application of chemometrics in composition-activity relationship research of traditional Chinese medicine].

PubMed

Han, Sheng-Nan

2014-07-01

Chemometrics is a new branch of chemistry which is widely applied to various fields of analytical chemistry. Chemometrics can use theories and methods of mathematics, statistics, computer science and other related disciplines to optimize the chemical measurement process and maximize access to acquire chemical information and other information on material systems by analyzing chemical measurement data. In recent years, traditional Chinese medicine has attracted widespread attention. In the research of traditional Chinese medicine, it has been a key problem that how to interpret the relationship between various chemical components and its efficacy, which seriously restricts the modernization of Chinese medicine. As chemometrics brings the multivariate analysis methods into the chemical research, it has been applied as an effective research tool in the composition-activity relationship research of Chinese medicine. This article reviews the applications of chemometrics methods in the composition-activity relationship research in recent years. The applications of multivariate statistical analysis methods (such as regression analysis, correlation analysis, principal component analysis, etc. ) and artificial neural network (such as back propagation artificial neural network, radical basis function neural network, support vector machine, etc. ) are summarized, including the brief fundamental principles, the research contents and the advantages and disadvantages. Finally, the existing main problems and prospects of its future researches are proposed.

Measuring indigenous photosynthetic organisms to detect chemical warefare agents in water

DOEpatents

Greenbaum, Elias; Sanders, Charlene A.

2005-11-15

A method of testing water to detect the presence of a chemical or biological warfare agent is disclosed. The method is carried out by establishing control data by providing control water containing indigenous organisms but substantially free of a chemical and a biological warfare agent. Then measuring photosynthetic activity of the control water with a fluorometer to obtain control data to compare with test data to detect the presence of the chemical or agent. The test data is gathered by providing test water comprising the same indigenous organisms as contained in the control water. Further, the test water is suspected of containing the chemical or agent to be tested for. Photosynthetic activity is also measured by fluorescence induction in the test water using a fluorometer.

Characterization of modified zeolite as microbial immobilization media on POME anaerobic digestion

NASA Astrophysics Data System (ADS)

Cahyono, Rochim B.; Ismiyati, Sri; Ginting, Simparmin Br; Mellyanawaty, Melly; Budhijanto, Wiratni

2018-03-01

As the world’s biggest palm oil producer, Indonesia generates also huge amount of Palm Oil Mill Effluent (POME) wastewater and causes serious problem in environment. In conventional method, POME was converted into biogas using lagoon system which required extensive land area. Anaerobic Fluidized Bed Reactor (AFBR) proposes more effective biogas producing with smaller land area. In the proposed system, a immobilization media would be main factor for enhancing productivity. This research studied on characterization of Lampung natural zeolite as immobilization media in the AFBR system for POME treatment. Various activation method such as physical and chemical were attempted to create more suitable material which has larger surface area, pore size distribution as well as excellent surface structures. The physical method was applied by heating up the material till 400°C while HCl was used on the chemical activation. Based on the result, the chemical activation increased the surface area significantly into 71 m2/g compared to physical as well as original zeolite. The strong acid material was quite effective to enforce the impurities within zeolite pore structure compared to heating up the material. According to distribution data, the Lampung zeolite owned the pore size with the range of 3 – 5 μm which was mesopore material. The pore size was appropriate for immobilization media as it was smaller than size of biogas microbial. The XRD patterns verified that chemical activation could maintain the zeolite structure as the original. Obviously, the SEM photograph showed apparent structure and pore size on the modified zeolite using chemical method. The testing of modified zeolite on the batch system was done to evaluate the characterization process. The modified zeolite using chemical process resulted fast reduction of COD and stabilized the volatile fatty acid as the intermediate product of anaerobic digestion, especially in the beginning of the process. Therefore, the chemical activation process was most suitable to produce the immobilization media from Lampung natural zeolite for POME waste treatment

Chemical signal activation of an organocatalyst enables control over soft material formation.

PubMed

Trausel, Fanny; Maity, Chandan; Poolman, Jos M; Kouwenberg, D S J; Versluis, Frank; van Esch, Jan H; Eelkema, Rienk

2017-10-12

Cells can react to their environment by changing the activity of enzymes in response to specific chemical signals. Artificial catalysts capable of being activated by chemical signals are rare, but of interest for creating autonomously responsive materials. We present an organocatalyst that is activated by a chemical signal, enabling temporal control over reaction rates and the formation of materials. Using self-immolative chemistry, we design a deactivated aniline organocatalyst that is activated by the chemical signal hydrogen peroxide and catalyses hydrazone formation. Upon activation of the catalyst, the rate of hydrazone formation increases 10-fold almost instantly. The responsive organocatalyst enables temporal control over the formation of gels featuring hydrazone bonds. The generic design should enable the use of a large range of triggers and organocatalysts, and appears a promising method for the introduction of signal response in materials, constituting a first step towards achieving communication between artificial chemical systems.Enzymes regulated by chemical signals are common in biology, but few such artificial catalysts exist. Here, the authors design an aniline catalyst that, when activated by a chemical trigger, catalyses formation of hydrazone-based gels, demonstrating signal response in a soft material.

Progress in the Visualization and Mining of Chemical and Target Spaces.

PubMed

Medina-Franco, José L; Aguayo-Ortiz, Rodrigo

2013-12-01

Chemogenomics is a growing field that aims to integrate the chemical and target spaces. As part of a multi-disciplinary effort to achieve this goal, computational methods initially developed to visualize the chemical space of compound collections and mine single-target structure-activity relationships, are being adapted to visualize and mine complex relationships in chemogenomics data sets. Similarly, the growing evidence that clinical effects are many times due to the interaction of single or multiple drugs with multiple targets, is encouraging the development of novel methodologies that are integrated in multi-target drug discovery endeavors. Herein we review advances in the development and application of approaches to generate visual representations of chemical space with particular emphasis on methods that aim to explore and uncover relationships between chemical and target spaces. Also, progress in the data mining of the structure-activity relationships of sets of compounds screened across multiple targets are discussed in light of the concept of activity landscape modeling. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantum-chemical Calculations in the Study of Antitumour Compounds

NASA Astrophysics Data System (ADS)

Luzhkov, V. B.; Bogdanov, G. N.

1986-01-01

The results of quantum-chemical calculations on antitumour preparations concerning the mechanism of their action at the electronic and molecular levels and structure-activity correlations are discussed in this review. Preparations whose action involves alkylating and free-radial mechanisms, complex-forming agents, and antimetabolites are considered. Modern quantum-chemical methods for calculations on biologically active substances are described. The bibliography includes 106 references.

Chemical activation of gasification carbon residue for phosphate removal

NASA Astrophysics Data System (ADS)

Kilpimaa, Sari; Runtti, Hanna; Lassi, Ulla; Kuokkanen, Toivo

2012-05-01

Recycling of waste materials provides an economical and environmentally significant method to reduce the amount of waste. Bioash formed in the gasification process possesses a notable amount of unburned carbon and therefore it can be called a carbon residue. After chemical activation carbon residue could be use to replace activated carbon for example in wastewater purification processes. The effect of chemical activation process variables such as chemical agents and contact time in the chemical activation process were investigated. This study also explored the effectiveness of the chemically activated carbon residue for the removal of phosphate from an aqueous solution. The experimental adsorption study was performed in a batch reactor and the influence of adsorption time, initial phosphate concentration and pH was studied. Due to the carbon residue's low cost and high adsorption capacity, this type of waste has the potential to be utilised for the cost-effective removal of phosphate from wastewaters. Potential adsorbents could be prepared from these carbonaceous by-products and used as an adsorbent for phosphate removal.

Thermally activated persulfate oxidation regeneration of NOM- and MTBE- spent granular activated carbon

EPA Science Inventory

Chemical oxidation is a developing technology used to regenerate contaminant-spent GAC. Chemical regeneration of GAC represents a viable option to thermal regeneration methods that are energy intensive resulting in significant consumption of fossil fuels and production of greenho...

Learning to Rapidly Re-Contact the Lost Plume in Chemical Plume Tracing

PubMed Central

Cao, Meng-Li; Meng, Qing-Hao; Wang, Jia-Ying; Luo, Bing; Jing, Ya-Qi; Ma, Shu-Gen

2015-01-01

Maintaining contact between the robot and plume is significant in chemical plume tracing (CPT). In the time immediately following the loss of chemical detection during the process of CPT, Track-Out activities bias the robot heading relative to the upwind direction, expecting to rapidly re-contact the plume. To determine the bias angle used in the Track-Out activity, we propose an online instance-based reinforcement learning method, namely virtual trail following (VTF). In VTF, action-value is generalized from recently stored instances of successful Track-Out activities. We also propose a collaborative VTF (cVTF) method, in which multiple robots store their own instances, and learn from the stored instances, in the same database. The proposed VTF and cVTF methods are compared with biased upwind surge (BUS) method, in which all Track-Out activities utilize an offline optimized universal bias angle, in an indoor environment with three different airflow fields. With respect to our experimental conditions, VTF and cVTF show stronger adaptability to different airflow environments than BUS, and furthermore, cVTF yields higher success rates and time-efficiencies than VTF. PMID:25825974

Predicting activity approach based on new atoms similarity kernel function.

PubMed

Abu El-Atta, Ahmed H; Moussa, M I; Hassanien, Aboul Ella

2015-07-01

Drug design is a high cost and long term process. To reduce time and costs for drugs discoveries, new techniques are needed. Chemoinformatics field implements the informational techniques and computer science like machine learning and graph theory to discover the chemical compounds properties, such as toxicity or biological activity. This is done through analyzing their molecular structure (molecular graph). To overcome this problem there is an increasing need for algorithms to analyze and classify graph data to predict the activity of molecules. Kernels methods provide a powerful framework which combines machine learning with graph theory techniques. These kernels methods have led to impressive performance results in many several chemoinformatics problems like biological activity prediction. This paper presents a new approach based on kernel functions to solve activity prediction problem for chemical compounds. First we encode all atoms depending on their neighbors then we use these codes to find a relationship between those atoms each other. Then we use relation between different atoms to find similarity between chemical compounds. The proposed approach was compared with many other classification methods and the results show competitive accuracy with these methods. Copyright © 2015 Elsevier Inc. All rights reserved.

Integrated Model of Chemical Perturbations of a Biological ...

EPA Pesticide Factsheets

We demonstrate a computational network model that integrates 18 in vitro, high-throughput screening assays measuring estrogen receptor (ER) binding, dimerization, chromatin binding, transcriptional activation and ER-dependent cell proliferation. The network model uses activity patterns across the in vitro assays to predict whether a chemical is an ER agonist or antagonist, or is otherwise influencing the assays through a manner dependent on the physics and chemistry of the technology platform (“”assay interference”). The method is applied to a library of 1812 commercial and environmental chemicals, including 45 ER positive and negative reference chemicals. Among the reference chemicals, the network model correctly identified the agonists and antagonists with the exception of very weak compounds whose activity was outside the concentration range tested. The model agonist score also correlated with the expected potency class of the active reference chemicals. Of the 1812 chemicals evaluated, 52 (2.8%) were predicted to be strongly ER active in agonist or antagonist mode. This dataset and model were also used to begin a systematic investigation of assay interference. The most prominent cause of false-positive activity (activity in an assay that is likely not due to interaction of the chemical with ER) is cytotoxicity. The model provides the ability to prioritize a large set of important environmental chemicals with human exposure potential for additional in v

Chemical composition and antibacterial activity of oils from Chrysicthys nigrodigitatus and Hepsetus odoe, two freshwater fishes from Yabassi, Cameroon.

PubMed

Simplice, Mouokeu Raymond; Macaire, Womeni Hilaire; Hervé, Njike Ngamga Fabrice; Fabrice, Tonfack Djikeng; Justin, Djopnang DJimbie; François, Tchoumbougnang; Jules-Roger, Kuiate

2018-03-12

Oils of fish origin are a very rich source of Omega - 3 and Omega - 6 fatty acids. They have been suggested to provide numerous health benefits for humans involving antimicrobial properties. Chrysichthys nigrodigitatus and Hepsetus odoe are two fishes well known in Cameroon. The chemical composition and the antibacterial activity of these fishes derived oils are unknown. The study was designed to valorise C. nigrodigitatus and H.s odoe oils activity against food poisoning bacteria. Oils were extracted by pressing and maceration methods. Their quality was assessed by analysing quality indexes including peroxides, acid, iodine, anisidine and thiobarbituric acid values. Chemical analysis was established by gas chromatography coupled to flame ionization detector. Antibacterial activity was evaluated by broth microdilution method. C. nigrodigitatus oil obtained by maceration exhibited highest acid (7.33 ± 0.00 mg KOH/g), anisidine (34.5 ± 1.84) and thiobarbituric acid (7.50 ± 0.30 μmol MDA/Kg) values compared to that obtained by pressing method (9.13 ± 0.64 and 6.72 ± 0.34 μmol MDA/Kg) respectively. H. odoe oil obtained by pressing method showed highest peroxide value (6.22 ± 1.31 meq O 2 /kg). Oil chemical analysis revealed long chain polyunsaturated fatty acids of the ω-3 family: linolenic acid (C18:3); eicosapentaenoic acid (C20:5) and docosahexaenoic acid (C22:6) and ω-6 family; arachidonic acid (C20:4). In addition, C. nigrodigitatus oil obtained by pressing and maceration methods showed Minimum Inhibitory Concentrations (MIC) values ranging from 32 to 64 mg/ml. H. odoe oil obtained by pressing method revealed MIC values ranging between 8 and 64 mg/ml. C. nigrodigitatus and H. odoe oils have activity against food poisoning bacteria, due to their chemical composition.

Assessing Locomotor Activity in Larval Zebrafish: Influence of Extrinsic and Intrinsic Variables

EPA Science Inventory

The U.S. Environmental Protection Agency is evaluating methods to screen and prioritize large numbers of chemicals for developmental toxicity. We are exploring methods to detect developmentally neurotoxic chemicals using zebrafish behavior at 6 days of age. The behavioral paradig...

Structure-activity relations of 2-(methylthio)benzimidazole by FTIR, FT-Raman, NMR, DFT and conceptual DFT methods.

PubMed

Arjunan, V; Raj, Arushma; Ravindran, P; Mohan, S

2014-01-24

The vibrational fundamental modes of 2-(methylthio)benzimidazole (2MTBI) have been analysed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimised geometry by B3LYP with 6-31G(∗∗), 6-311++G(∗∗) and cc-pVTZ basis sets and giving energies, harmonic vibrational frequencies, depolarisation ratios, IR intensities and Raman activities. (1)H and (13)C NMR spectra have been analysed and (1)H and (13)C nuclear magnetic resonance chemical shifts are calculated using the gauge independent atomic orbital (GIAO) method. The structure-activity relationship of the compound is also investigated by conceptual DFT methods. The chemical reactivity and site selectivity of the molecule has been determined with the help of global and local reactivity descriptors. Copyright © 2013 Elsevier B.V. All rights reserved.

Identification and modification of dynamical regions in proteins for alteration of enzyme catalytic effect

DOEpatents

Agarwal, Pratul K.

2015-11-24

A method for analysis, control, and manipulation for improvement of the chemical reaction rate of a protein-mediated reaction is provided. Enzymes, which typically comprise protein molecules, are very efficient catalysts that enhance chemical reaction rates by many orders of magnitude. Enzymes are widely used for a number of functions in chemical, biochemical, pharmaceutical, and other purposes. The method identifies key protein vibration modes that control the chemical reaction rate of the protein-mediated reaction, providing identification of the factors that enable the enzymes to achieve the high rate of reaction enhancement. By controlling these factors, the function of enzymes may be modulated, i.e., the activity can either be increased for faster enzyme reaction or it can be decreased when a slower enzyme is desired. This method provides an inexpensive and efficient solution by utilizing computer simulations, in combination with available experimental data, to build suitable models and investigate the enzyme activity.

Identification and modification of dynamical regions in proteins for alteration of enzyme catalytic effect

DOEpatents

Agarwal, Pratul K.

2013-04-09

A method for analysis, control, and manipulation for improvement of the chemical reaction rate of a protein-mediated reaction is provided. Enzymes, which typically comprise protein molecules, are very efficient catalysts that enhance chemical reaction rates by many orders of magnitude. Enzymes are widely used for a number of functions in chemical, biochemical, pharmaceutical, and other purposes. The method identifies key protein vibration modes that control the chemical reaction rate of the protein-mediated reaction, providing identification of the factors that enable the enzymes to achieve the high rate of reaction enhancement. By controlling these factors, the function of enzymes may be modulated, i.e., the activity can either be increased for faster enzyme reaction or it can be decreased when a slower enzyme is desired. This method provides an inexpensive and efficient solution by utilizing computer simulations, in combination with available experimental data, to build suitable models and investigate the enzyme activity.

A Rapid Method for Measuring Strontium-90 Activity in Crops in China

NASA Astrophysics Data System (ADS)

Pan, Lingjing Pan; Yu, Guobing; Wen, Deyun; Chen, Zhi; Sheng, Liusi; Liu, Chung-King; Xu, X. George

2017-09-01

A rapid method for measuring Sr-90 activity in crop ashes is presented. Liquid scintillation counting, combined with ion exchange columns 4`, 4"(5")-di-t-butylcyclohexane-18-crown-6, is used to determine the activity of Sr-90 in crops. The yields of chemical procedure are quantified using gravimetric analysis. The conventional method that uses ion-exchange resin with HDEHP could not completely remove all the bismuth when comparatively large lead and bismuth exist in the samples. This is overcome by the rapid method. The chemical yield of this method is about 60% and the MDA for Sr-90 is found to be 2:32 Bq/kg. The whole procedure together with using spectrum analysis to determine the activity only takes about one day, which is really a large improvement compared with the conventional method. A modified conventional method is also described here to verify the value of the rapid one. These two methods can meet di_erent needs of daily monitoring and emergency situation.

Chemical composition of essential oils and in vitro antioxidant activity of fresh and dry leaves crude extracts of medicinal plant of Lactuca Sativa L. native to Sultanate of Oman

PubMed Central

Al Nomaani, Rahma Said Salim; Hossain, Mohammad Amzad; Weli, Afaf Mohammed; Al-Riyami, Qasim; Al-Sabahi, Jamal Nasser

2013-01-01

Objective To isolate and analyse the chemical composition in the essential oils and free radical scavenging activity of different crude extracts from the fresh and dry leaves of vegetable plants of Lactuca sativa L. (L. sativa). Methods The essential oils and volatile chemical constituents were isolated from the fresh and dry leaves of L. sativa (lettuce) grown in Sultanate of Oman by hydro distillation method. The antioxidant activity of the crude extracts was carried out by well established free radical scavenging activity (DPPH) method. Results About 20 chemical compounds of different concentration representing 83.07% and 79.88% respectively were isolated and identified by gas chromatography-mass spectroscopy in the essential oils isolated from the fresh and dry leaves as α-pinene (5.11% and 4.05%), γ-cymene (2.07% and 1.92%), thymol (11.55% and 10.73%), durenol (52.00% and 49.79%), α-terpinene (1.66% and 1.34%), thymol acetate (0.99% and 0.67%), caryophyllene (2.11% and 1.98%), spathulenol (3.09% and 2.98%), camphene (4.11% and 3.65%), limonene (1.28% and 1.11%) representing these major chemical compounds. However, some other minor chemical constituents were also isolated and identified from the essential oil of lettuce including β-pinene, α-terpinolene, linalool, 4-terpineol, α-terpineol, o-methylthymol, L-alloaromadendrene and viridiflorene. Conclusions The chemical constituents in the essential oils from the locally grown lettuce were identified in the following classes or groups of chemical compounds such as monoterpenes, sesquiterpenes volatile organic compounds and their oxygenated hydrocarbons. Therefore, the essential oils and the crude extracts from Omani vegetable species of lettuce are active candidates which would be used as antioxidant, antifungal or antimicrobial agents in new drugs preparation for therapy of infectious diseases. PMID:23646297

A Chemical Route to Activation of Open Metal Sites in the Copper-Based Metal-Organic Framework Materials HKUST-1 and Cu-MOF-2.

PubMed

Kim, Hong Ki; Yun, Won Seok; Kim, Min-Bum; Kim, Jeung Yoon; Bae, Youn-Sang; Lee, JaeDong; Jeong, Nak Cheon

2015-08-12

Open coordination sites (OCSs) in metal-organic frameworks (MOFs) often function as key factors in the potential applications of MOFs, such as gas separation, gas sorption, and catalysis. For these applications, the activation process to remove the solvent molecules coordinated at the OCSs is an essential step that must be performed prior to use of the MOFs. To date, the thermal method performed by applying heat and vacuum has been the only method for such activation. In this report, we demonstrate that methylene chloride (MC) itself can perform the activation role: this process can serve as an alternative "chemical route" for the activation that does not require applying heat. To the best of our knowledge, no previous study has demonstrated this function of MC, although MC has been popularly used in the pretreatment step prior to the thermal activation process. On the basis of a Raman study, we propose a plausible mechanism for the chemical activation, in which the function of MC is possibly due to its coordination with the Cu(2+) center and subsequent spontaneous decoordination. Using HKUST-1 film, we further demonstrate that this chemical activation route is highly suitable for activating large-area MOF films.

Methods for performing electrochemical nitration reactions

DOEpatents

Lister, Tedd Edward; Fox, Robert Vincent

2010-05-11

A method for the electrochemical synthesis of dinitro compounds is disclosed. The method comprises using an anode to oxidize an inactive chemical mediator, such as a ferrocyanide (Fe(CN).sub.6.sup.-4) ion, to an active chemical mediator or oxidizing agent, such as a ferricyanide (Fe(CN).sub.6.sup.-3) ion, in the presence of a differential voltage. The oxidizing agent reacts with a nitro compound and a nitrite ion to form a geminal dinitro compound. The anode may continuously oxidize ferrocyanide to regenerate active ferricyanide, thus keeping sufficient amounts of ferricyanide available for reaction..

Determination of rare-earth elements in Luna 16 regolith sample by chemical spectral method

NASA Technical Reports Server (NTRS)

Stroganova, N. S.; Ryabukhin, V. A.; Laktinova, N. V.; Ageyeva, L. V.; Galkina, I. P.; Gatinskaya, N. G.; Yermakov, A. N.; Karyakin, A. V.

1974-01-01

An analysis was made of regolith from layer A of the Luna 16 sample for rare earth elements, by a chemical spectral method. Chemical and ion exchange concentrations were used to determine the content of 12 elements and Y at the level 0.001 to 0.0001 percent with 10 to 15 percent reproducibility of the emission determination. Results within the limits of reproducibility agree with data obtained by mass spectra, activation, and X-ray fluorescent methods.

On the Utility of ToxCast™ and ToxPi as Methods for Identifying New Obesogens

PubMed Central

Janesick, Amanda Shaine; Dimastrogiovanni, Giorgio; Vanek, Lenka; Boulos, Christy; Chamorro-García, Raquel; Tang, Weiyi; Blumberg, Bruce

2016-01-01

Background: In ToxCast™ Phase I, the U.S. EPA commissioned screening of 320 pesticides, herbicides, fungicides, and other chemicals in a series of high-throughput assays. The agency also developed a toxicological prioritization tool, ToxPi, to facilitate using ToxCast™ assays to predict biological function. Objectives: We asked whether top-scoring PPARγ activators identified in ToxCast™ Phase I were genuine PPARγ activators and inducers of adipogenesis. Next, we identified ToxCast™ assays that should predict adipogenesis, developed an adipogenesis ToxPi, and asked how well the ToxPi predicted adipogenic activity. Methods: We used transient transfection to test the ability of ToxCast™ chemicals to modulate PPARγ and RXRα, and differentiation assays employing 3T3-L1 preadipocytes and mouse bone marrow-derived mesenchymal stem cells (mBMSCs) to evaluate the adipogenic capacity of ToxCast™ chemicals. Results: Only 5/21 of the top scoring ToxCast™ PPARγ activators were activators in our assays, 3 were PPARγ antagonists, the remainder were inactive. The bona fide PPARγ activators we identified induced adipogenesis in 3T3-L1 cells and mBMSCs. Only 7 of the 17 chemicals predicted to be active by the ToxPi promoted adipogenesis, 1 inhibited adipogenesis, and 2 of the 7 predicted negatives were also adipogenic. Of these 9 adipogenic chemicals, 3 activated PPARγ, and 1 activated RXRα. Conclusions: ToxCast™ PPARγ and RXRα assays do not correlate well with laboratory measurements of PPARγ and RXRα activity. The adipogenesis ToxPi performed poorly, perhaps due to the performance of ToxCast™ assays. We observed a modest predictive value of ToxCast™ for PPARγ and RXRα activation and adipogenesis and it is likely that many obesogenic chemicals remain to be identified. Citation: Janesick AS, Dimastrogiovanni G, Vanek L, Boulos C, Chamorro-García R, Tang W, Blumberg B. 2016. On the utility of ToxCast™ and ToxPi as methods for identifying new obesogens. Environ Health Perspect 124:1214–1226; http://dx.doi.org/10.1289/ehp.1510352 PMID:26757984

Chemical components and tyrosinase inhibitors from the twigs of Artocarpus heterophyllus.

PubMed

Zheng, Zong-Ping; Chen, Sibao; Wang, Shiyun; Wang, Xia-Chang; Cheng, Ka-Wing; Wu, Jia-Jun; Yang, Dajiang; Wang, Mingfu

2009-08-12

An HPLC method was developed and validated to compare the chemical profiles and tyrosinase inhibitors in the woods, twigs, roots, and leaves of Artocarpus heterophyllus . Five active tyrosinase inhibitors including dihydromorin, steppogenin, norartocarpetin, artocarpanone, and artocarpesin were used as marker compounds in this HPLC method. It was discovered that the chemical profiles of A. heterophyllus twigs and woods are quite different. Systematic chromatographic methods were further applied to purify the chemicals in the twigs of A. heterophyllus. Four new phenolic compounds, including one isoprenylated 2-arylbenzofuran derivative, artoheterophyllin A (1), and three isoprenylated flavonoids, artoheterophyllin B (2), artoheterophyllin C (3), and artoheterophyllin D (4), together with 16 known compounds, were isolated from the ethanol extract of the twigs of A. heterophyllus. The structures of compounds 1-4 were elucidated by spectroscopic analysis. However, the four new compounds did not show significant inhibitory activities against mushroom tyrosinase compared to kojic acid. It was found that similar compounds, such as norartocarpetin and artocarpesin in the twigs and woods of A. heterophyllus, contributed to their tyrosinase inhibitory activity.

Combining QSAR Modeling and Text-Mining Techniques to Link Chemical Structures and Carcinogenic Modes of Action.

PubMed

Papamokos, George; Silins, Ilona

2016-01-01

There is an increasing need for new reliable non-animal based methods to predict and test toxicity of chemicals. Quantitative structure-activity relationship (QSAR), a computer-based method linking chemical structures with biological activities, is used in predictive toxicology. In this study, we tested the approach to combine QSAR data with literature profiles of carcinogenic modes of action automatically generated by a text-mining tool. The aim was to generate data patterns to identify associations between chemical structures and biological mechanisms related to carcinogenesis. Using these two methods, individually and combined, we evaluated 96 rat carcinogens of the hematopoietic system, liver, lung, and skin. We found that skin and lung rat carcinogens were mainly mutagenic, while the group of carcinogens affecting the hematopoietic system and the liver also included a large proportion of non-mutagens. The automatic literature analysis showed that mutagenicity was a frequently reported endpoint in the literature of these carcinogens, however, less common endpoints such as immunosuppression and hormonal receptor-mediated effects were also found in connection with some of the carcinogens, results of potential importance for certain target organs. The combined approach, using QSAR and text-mining techniques, could be useful for identifying more detailed information on biological mechanisms and the relation with chemical structures. The method can be particularly useful in increasing the understanding of structure and activity relationships for non-mutagens.

Combining QSAR Modeling and Text-Mining Techniques to Link Chemical Structures and Carcinogenic Modes of Action

PubMed Central

Papamokos, George; Silins, Ilona

2016-01-01

There is an increasing need for new reliable non-animal based methods to predict and test toxicity of chemicals. Quantitative structure-activity relationship (QSAR), a computer-based method linking chemical structures with biological activities, is used in predictive toxicology. In this study, we tested the approach to combine QSAR data with literature profiles of carcinogenic modes of action automatically generated by a text-mining tool. The aim was to generate data patterns to identify associations between chemical structures and biological mechanisms related to carcinogenesis. Using these two methods, individually and combined, we evaluated 96 rat carcinogens of the hematopoietic system, liver, lung, and skin. We found that skin and lung rat carcinogens were mainly mutagenic, while the group of carcinogens affecting the hematopoietic system and the liver also included a large proportion of non-mutagens. The automatic literature analysis showed that mutagenicity was a frequently reported endpoint in the literature of these carcinogens, however, less common endpoints such as immunosuppression and hormonal receptor-mediated effects were also found in connection with some of the carcinogens, results of potential importance for certain target organs. The combined approach, using QSAR and text-mining techniques, could be useful for identifying more detailed information on biological mechanisms and the relation with chemical structures. The method can be particularly useful in increasing the understanding of structure and activity relationships for non-mutagens. PMID:27625608

Aerobic and Electrochemical Oxidations with N-Oxyl Reagents

NASA Astrophysics Data System (ADS)

Miles, Kelsey C.

Selective oxidation of organic compounds represents a significant challenge for chemical transformations. Oxidation methods that utilize nitroxyl catalysts have become increasingly attractive and include Cu/nitroxyl and nitroxyl/NO x co-catalyst systems. Electrochemical activation of nitroxyls is also well known and offers an appealing alternative to the use of chemical co-oxidants. However, academic and industrial organic synthetic communities have not widely adopted electrochemical methods. Nitroxyl catalysts facilitate effective and selective oxidation of alcohols and aldehydes to ketones and carboxylic acids. Selective benzylic, allylic, and alpha-heteroatom C-H abstraction can also be achieved with nitroxyls and provides access to oxygenated products when used in combination with molecular oxygen as a radical trap. This thesis reports various chemical and electrochemical oxidation methods that were developed using nitroxyl mediators. Chapter 1 provides a short review on practical aerobic alcohol oxidation with Cu/nitroxyl and nitroxyl/NO x systems and emphasizes the utility of bicyclic nitroxyls as co-catalysts. In Chapter 2, the combination of these bicyclic nitroxyls with NOx is explored for development of a mild oxidation of alpha-chiral aryl aldehydes and showcases a sequential asymmetric hydroformylation/oxidation method. Chapter 3 reports the synthesis and characterization of two novel Cu/bicyclic nitroxyl complexes and the electronic structure analysis of these complexes. Chapter 4 highlights the electrochemical activation of various nitroxyls and reports an in-depth study on electrochemical alcohol oxidation and compares the reactivity of nitroxyls under electrochemical or chemical activation. N-oxyls can also participate in selective C-H abstraction, and Chapter 5 reports the chemical and electrochemical activation of N-oxyls for radical-mediated C-H oxygenation of (hetero)arylmethanes. For these electrochemical transformations, the development of user-friendly methods and analysis techniques is emphasized.

Application of an integrated strategy for monitoring of contaminants, including endocrine active chemicals, in Great Lakes Areas of Concern

EPA Science Inventory

Chemical monitoring strategies are most effective for those chemicals whose hazards are well understood and for which sensitive and cost effective analytical methods are available. Unfortunately, such chemicals represent a minor fraction of those that may currently occur in the e...

Aziridinyl-substituted benzo-1,4-quinones: A preliminary investigation on the theoretical and experimental studies of their structure and spectroscopic properties

NASA Astrophysics Data System (ADS)

Šarlauskas, Jonas; Tamulienė, Jelena; Čėnas, Narimantas

2017-05-01

The detailed structure, chemical and spectroscopic properties of the derivatives of the selected 2,5-bis(1-aziridinyl)-benzo-1,4-quinone conformers were studied by applying quantum chemical and experimental methods. The relationship between the structure and chemical activity of the selected 3 bifunctional bioreductive quinonic anticancer agents - aziridinyl benzoquinones (AzBQ compounds) was obtained. The results obtained showed that the position of aziridine rings influenced by the chemical activity of the investigated compound were more significant than the substitutions of the benzene ring of the AzBQ compounds. The solvents influencing this activity were obtained, too.

Chemically modified carbonic anhydrases useful in carbon capture systems

DOEpatents

Novick, Scott; Alvizo, Oscar

2013-01-15

The present disclosure relates to chemically modified carbonic anhydrase polypeptides and soluble compositions, homogenous liquid formulations comprising them. The chemically modified carbonic anhydrase polypeptides have improved properties relative to the same carbonic anhydrase polypeptide that is not chemically modified including the improved properties of increased activity and/or stability in the presence of amine compounds, ammonia, or carbonate ion. The present disclosure also provides methods of preparing the chemically modified polypeptides and methods of using the chemically modified polypeptides for accelerating the absorption of carbon dioxide from a gas stream into a solution as well as for the release of the absorbed carbon dioxide for further treatment and/or sequestering.

Chemically modified carbonic anhydrases useful in carbon capture systems

DOEpatents

Novick, Scott J; Alvizo, Oscar

2013-10-29

The present disclosure relates to chemically modified carbonic anhydrase polypeptides and soluble compositions, homogenous liquid formulations comprising them. The chemically modified carbonic anhydrase polypeptides have improved properties relative to the same carbonic anhydrase polypeptide that is not chemically modified including the improved properties of increased activity and/or stability in the presence of amine compounds, ammonia, or carbonate ion. The present disclosure also provides methods of preparing the chemically modified polypeptides and methods of using the chemically modified polypeptides for accelerating the absorption of carbon dioxide from a gas stream into a solution as well as for the release of the absorbed carbon dioxide for further treatment and/or sequestering.

Harnessing High-Throughput Monitoring Methods to Strengthen 21st Century Risk-Based Evaluations (SETAC Presentation)

EPA Science Inventory

Over the past ten years, the US government has invested in high-throughput (HT) methods to screen chemicals for biological activity. Under the interagency Tox21 consortium and the US Environmental Protection Agency’s (EPA) ToxCast™ program, thousands of chemicals have...

Determining Antioxidant Activities of Lactobacilli Cell-Free Supernatants by Cellular Antioxidant Assay: A Comparison with Traditional Methods

PubMed Central

Xing, Jiali; Wang, Gang; Zhang, Qiuxiang; Liu, Xiaoming; Gu, Zhennan; Zhang, Hao; Chen, Yong Q.; Chen, Wei

2015-01-01

Antioxidant activity of lactic acid bacteria is associated with multiple health-protective effects. Traditional indexes of chemical antioxidant activities poorly reflect the antioxidant effects of these bacteria in vivo. Cellular antioxidant activity (CAA) assay was used in this study to determine the antioxidant activity of cell-free supernatants (CFSs) of 10 Lactobacillus strains. The performance of the CAA assay was compared with that of four chemical antioxidant activity assays, namely, DPPH radical scavenging, hydroxyl radical scavenging (HRS), reducing power (RP), and inhibition of linoleic acid peroxidation (ILAP). Results of the CAA assay were associated with those of DPPH and ILAP assays, but not with those of RP and HRS assays. The inter- and intra-specific antioxidant activities of CFS were characterized by chemical and CAA assays. L. rhamnosus CCFM 1107 displayed a high antioxidative effect similar to positive control L. rhamnosus GG ATCC 53103 in all of the assays. The CAA assay is a potential method for the detection of antioxidant activities of lactobacilli CFSs. PMID:25789875

Chemical Composition and Antioxidant Activities of Three Polysaccharide Fractions from Pine Cones

PubMed Central

Xu, Ren-Bo; Yang, Xin; Wang, Jing; Zhao, Hai-Tian; Lu, Wei-Hong; Cui, Jie; Cheng, Cui-Lin; Zou, Pan; Huang, Wei-Wei; Wang, Pu; Li, Wen-Jing; Hu, Xing-Long

2012-01-01

The traditional method of gas chromatography-mass spectrometry for monosaccharide component analysis with pretreatment of acetylation is described with slight modifications and verified in detail in this paper. It was then successfully applied to the quantitative analysis of component monosaccharides in polysaccharides extracted from the pine cones. The results demonstrated that the three pine cone polysaccharides all consisted of ribose, rhamnose, arabinose, xylose, mannose, glucose and galactose in different molar ratios. According to the recovery experiment, the described method was proved accurate and practical for the analysis of pine cone polysaccharides, meeting the need in the field of chemical analysis of Pinus plants. Furthermore; the chemical characteristics, such as neutral sugar, uronic acids, amino acids, molecular weights, and antioxidant activities of the polysaccharides were investigated by chemical and instrumental methods. The results showed that the chemical compositions of the polysaccharides differed from each other, especially in the content of neutral sugar and uronic acid. In the antioxidant assays, the polysaccharide fractions exhibited effective scavenging activities on ABTS radical and hydroxyl radical, with their antioxidant capabilities decreasing in the order of PKP > PAP > PSP. Therefore, although the polysaccharide fractions had little effect on superoxide radical scavenging, they still have potential to be developed as natural antioxidant agents in functional foods or medicine. PMID:23203063

Characterization and stability studies of bioactive compounds and food matrices as evidence in support of health claims.

PubMed

González-Ferrero, Carolina; Sáiz-Abajo, María-José

2015-07-01

The characterization and stability evaluation of food and food constituents (chemical active ingredient/microorganism) for which nutrition or health claims want to be requested are essential for the success of an application to EFSA. This work reviews the requirements that must be fulfilled for a full characterization of the active substance, comprising origin, elaboration, or extraction method, and chemical/microbiological composition, using validated analytical methods. The review focuses not only on establishing the specifications of the final active ingredient or food but also on ensuring homogeneity between batches. In addition, the article discusses the methodologies and conditions of the stability studies that need to be performed on food and food constituents to verify that the relevant compounds--chemical and microbiological active ingredients--will get to the consumer in the intended state and concentration to accomplish the claimed health effect over shelf life.

Antimicrobial activity of chemically modified dextran derivatives.

PubMed

Tuchilus, Cristina G; Nichifor, Marieta; Mocanu, Georgeta; Stanciu, Magdalena C

2017-04-01

Cationic amphiphilic dextran derivatives with a long alkyl group attached to the reductive end of the polysaccharide chain and quaternary ammonium groups attached as pendent groups to the main dextran backbone were synthesized and tested for their antimicrobial properties against several bacteria and fungi strains. Dependence of antimicrobial activity on both polymer chemical composition (dextran molar mass, length of end alkyl group and chemical structure of ammonium groups) and type of microbes was highlighted by disc-diffusion method (diameter of inhibition zone) and broth microdilution method (minimum inhibitory concentrations). Polymers had antimicrobial activity for all strains studied, except for Pseudomonas aeruginosa ATCC 27853. The best activity against Staphylococcus aureus (Minimun Inhibitory Concentration 60μg/mL) was provided by polymers obtained from dextran with lower molecular mass (Mn=4500), C 12 H 25 or C 18 H 37 end groups, and N,N-dimethyl-N-benzylammonium pendent groups. Copyright © 2017 Elsevier Ltd. All rights reserved.

RAPID SCREENING OF ENVIRONMENTAL CHEMICALS FOR ESTROGEN RECEPTOR BINDING CAPACITY

EPA Science Inventory

Over the last few years, an increased awareness of endocrine disrupting chemicals (EDCs) and their potential to affect wildlife and humans has produced a demand for practical screening methods to identify endocrine activity in a wide range of environmental and industrial chemical...

Information Theory and Voting Based Consensus Clustering for Combining Multiple Clusterings of Chemical Structures.

PubMed

Saeed, Faisal; Salim, Naomie; Abdo, Ammar

2013-07-01

Many consensus clustering methods have been applied in different areas such as pattern recognition, machine learning, information theory and bioinformatics. However, few methods have been used for chemical compounds clustering. In this paper, an information theory and voting based algorithm (Adaptive Cumulative Voting-based Aggregation Algorithm A-CVAA) was examined for combining multiple clusterings of chemical structures. The effectiveness of clusterings was evaluated based on the ability of the clustering method to separate active from inactive molecules in each cluster, and the results were compared with Ward's method. The chemical dataset MDL Drug Data Report (MDDR) and the Maximum Unbiased Validation (MUV) dataset were used. Experiments suggest that the adaptive cumulative voting-based consensus method can improve the effectiveness of combining multiple clusterings of chemical structures. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Method and system for real-time analysis of biosensor data

DOEpatents

Greenbaum, Elias; Rodriguez, Jr., Miguel

2014-08-19

A method of biosensor-based detection of toxins includes the steps of providing a fluid to be analyzed having a plurality of photosynthetic organisms therein, wherein chemical, biological or radiological agents alter a nominal photosynthetic activity of the photosynthetic organisms. At a first time a measured photosynthetic activity curve is obtained from the photosynthetic organisms. The measured curve is automatically compared to a reference photosynthetic activity curve to determine differences therebetween. The presence of the chemical, biological or radiological agents, or precursors thereof, are then identified if present in the fluid using the differences.

Evaluation of surface waters associated with animal feeding operations for estrogenic chemicals and activity

USDA-ARS?s Scientific Manuscript database

Estrogens and estrogenic activity (EA) were evaluated in surface waters associated with animal feeding operations. Water was sampled at 19 sites in 12 states using discrete (n=41) and POCIS (n=19) sampling methods. Estrogenic chemicals measured in unfiltered water by GC/MS2 included: estrone (E1),17...

Screening Chemicals for Estrogen Receptor Bioactivity Using a Computational Model.

PubMed

Browne, Patience; Judson, Richard S; Casey, Warren M; Kleinstreuer, Nicole C; Thomas, Russell S

2015-07-21

The U.S. Environmental Protection Agency (EPA) is considering high-throughput and computational methods to evaluate the endocrine bioactivity of environmental chemicals. Here we describe a multistep, performance-based validation of new methods and demonstrate that these new tools are sufficiently robust to be used in the Endocrine Disruptor Screening Program (EDSP). Results from 18 estrogen receptor (ER) ToxCast high-throughput screening assays were integrated into a computational model that can discriminate bioactivity from assay-specific interference and cytotoxicity. Model scores range from 0 (no activity) to 1 (bioactivity of 17β-estradiol). ToxCast ER model performance was evaluated for reference chemicals, as well as results of EDSP Tier 1 screening assays in current practice. The ToxCast ER model accuracy was 86% to 93% when compared to reference chemicals and predicted results of EDSP Tier 1 guideline and other uterotrophic studies with 84% to 100% accuracy. The performance of high-throughput assays and ToxCast ER model predictions demonstrates that these methods correctly identify active and inactive reference chemicals, provide a measure of relative ER bioactivity, and rapidly identify chemicals with potential endocrine bioactivities for additional screening and testing. EPA is accepting ToxCast ER model data for 1812 chemicals as alternatives for EDSP Tier 1 ER binding, ER transactivation, and uterotrophic assays.

Method for warning of radiological and chemical agents using detection paints on a vehicle surface

DOEpatents

Farmer, Joseph C [Tracy, CA; Brunk, James L [Martinez, CA; Day, S Daniel [Danville, CA

2012-03-27

A paint that warns of radiological or chemical substances comprising a paint operatively connected to the surface, an indicator material carried by the paint that provides an indication of the radiological or chemical substances, and a thermo-activation material carried by the paint. In one embodiment, a method of warning of radiological or chemical substances comprising the steps of painting a surface with an indicator material, and monitoring the surface for indications of the radiological or chemical substances. In another embodiment, a paint is operatively connected to a vehicle and an indicator material is carried by the paint that provides an indication of the radiological or chemical substances.

Catalytic and reactive polypeptides and methods for their preparation and use

DOEpatents

Schultz, Peter

1994-01-01

Catalytic and reactive polypeptides include a binding site specific for a reactant or reactive intermediate involved in a chemical reaction of interest. The polypeptides further include at least one active functionality proximate the binding site, where the active functionality is capable of catalyzing or chemically participating in the chemical reaction in such a way that the reaction rate is enhanced. Methods for preparing the catalytic peptides include chemical synthesis, site-directed mutagenesis of antibody and enzyme genes, covalent attachment of the functionalities through particular amino acid side chains, and the like. This invention was made with Government support under Grant Contract No. AI-24695, awarded by the Department of health and Human Services, and under Grant Contract No. N 00014-87-K-0256, awarded by the Office of Naval Research. The Government has certain rights in this invention.

Adsorption Kinetics of Manganese (II) in wastewater of Chemical laboratory with Column Method using Sugarcane Bagasse as Adsorbent

NASA Astrophysics Data System (ADS)

Zaini, H.; Abubakar, S.; Saifuddin

2018-01-01

The purpose of this research is to separate manganese (II) metal in the wastewater using sugarcane bagasse as an adsorbent. Experimental design, the independent variables are contact time (0; 30; 60; 90; 120; 150; 180; 210; 240 minutes, respectively) and activation treatment (without activation, physical activation, activation by H2SO4 0.5 N and activation by NaOH 0.5 N. Fixed variables consist of adsorbent mass (50 g), adsorbent particle size (30 mesh), flow rate (7 L/min) and volume of adsorbent (10 L). The dependent variable is the concentration of manganese. The results showed that the separation process of manganese by adsorption method was influenced by contact time and activation type. The kinetic studies show that the adsorption mechanism satisfies the pseudo-second-order kinetics model. Maximum adsorption capacity (qm) for adsorbents without treatment is 0.971 mg/g, physical treatment is 0.889 mg/g, chemical treatment by H2SO4 is 0.858 mg/g and chemical treatment by NaOH is 1.016 mg/g.

Non-Isothermic Chemical Kinetics in the Undergraduate Laboratory: Arrhenius Parameters from Experiments with Hyperbolic Temperature Variation.

ERIC Educational Resources Information Center

Salvador, F.; And Others

1984-01-01

Describes a method which adapts itself to the characteristics of the kinetics of a chemical reaction in solution, enabling students to determine the Arrhenius parameters with satisfactory accuracy by means of a single non-isothermic experiment. Both activation energy and the preexponential factor values can be obtained by the method. (JN)

Accelerated aging: prediction of chemical stability of pharmaceuticals.

PubMed

Waterman, Kenneth C; Adami, Roger C

2005-04-11

Methods of rapidly and accurately assessing the chemical stability of pharmaceutical dosage forms are reviewed with respect to the major degradation mechanisms generally observed in pharmaceutical development. Methods are discussed, with the appropriate caveats, for accelerated aging of liquid and solid dosage forms, including small and large molecule active pharmaceutical ingredients. In particular, this review covers general thermal methods, as well as accelerated aging methods appropriate to oxidation, hydrolysis, reaction with reactive excipient impurities, photolysis and protein denaturation.

Method for making electro-fluidic connections in microfluidic devices

DOEpatents

Frye-Mason, Gregory C.; Martinez, David; Manginell, Ronald P.; Heller, Edwin J.; Chanchani, Rajen

2004-08-10

A method for forming electro-fluidic interconnections in microfluidic devices comprises forming an electrical connection between matching bond pads on a die containing an active electrical element and a microfluidic substrate and forming a fluidic seal ring that circumscribes the active electrical element and a fluidic feedthrough. Preferably, the electrical connection and the seal ring are formed in a single bonding step. The simple method is particularly useful for chemical microanalytical systems wherein a plurality of microanalytical components, such as a chemical preconcentrator, a gas chromatography column, and a surface acoustic wave detector, are fluidically interconnected on a hybrid microfluidic substrate having electrical connection to external support electronics.

Improving the sensitivity and accuracy of gamma activation analysis for the rapid determination of gold in mineral ores.

PubMed

Tickner, James; Ganly, Brianna; Lovric, Bojan; O'Dwyer, Joel

2017-04-01

Mining companies rely on chemical analysis methods to determine concentrations of gold in mineral ore samples. As gold is often mined commercially at concentrations around 1 part-per-million, it is necessary for any analysis method to provide good sensitivity as well as high absolute accuracy. We describe work to improve both the sensitivity and accuracy of the gamma activation analysis (GAA) method for gold. We present analysis results for several suites of ore samples and discuss the design of a GAA facility designed to replace conventional chemical assay in industrial applications. Copyright © 2017. Published by Elsevier Ltd.

Mimicking/extracting structure and functions of natural products: synthetic approaches that address unexplored needs in chemical biology.

PubMed

Hirai, Go

2015-04-01

Natural products are often attractive and challenging targets for synthetic chemists, and many have interesting biological activities. However, synthetic chemists need to be more than simply suppliers of compounds to biologists. Therefore, we have been seeking ways to actively apply organic synthetic methods to chemical biology studies of natural products and their activities. In this personal review, I would like to introduce our work on the development of new biologically active compounds inspired by, or extracted from, the structures of natural products, focusing on enhancement of functional activity and specificity and overcoming various drawbacks of the parent natural products. Copyright © 2014 The Chemical Society of Japan and Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Application of Solid Phase Microextraction with Gas Chromatography-Mass Spectrometry as a Rapid, Reliable, and Safe Method for Field Sampling and Analysis of Chemical Warfare Agent Precursors

DTIC Science & Technology

2005-03-01

in hair samples with analysis by GC-MS [41,42]. The research discussed here examined a polydimethylsiloxane polymer with 10% activated charcoal (PDMS...Field Sampling and Analysis of Chemical Warfare Agent Precursors” Name of Candidate: LT Douglas Parrish Doctor of Philosophy, Environmental...Microextraction with Gas Chromatography-Mass Spectrometry as a Rapid, Reliable, and Safe Method for Field Sampling and Analysis of Chemical Warfare

Binary Classification of a Large Collection of Environmental Chemicals from Estrogen Receptor Assays by Quantitative Structure-Activity Relationship and Machine Learning Methods

EPA Science Inventory

ABSTRACT: There are thousands of environmental chemicals subject to regulatory decisions for endocrine disrupting potential. A promising approach to manage this large universe of untested chemicals is to use a prioritization filter that combines in vitro assays with in silico QSA...

Exploring Secondary Students' Understanding of Chemical Kinetics through Inquiry-Based Learning Activities

ERIC Educational Resources Information Center

Chairam, Sanoe; Klahan, Nutsuda; Coll, Richard K.

2015-01-01

This research is trying to evaluate the feedback of Thai secondary school students to inquiry-based teaching and learning methods, exemplified by the study of chemical kinetics. This work used the multiple-choice questions, scientifically practical diagram and questionnaire to assess students' understanding of chemical kinetics. The findings…

High-throughput Screening of ToxCast" Phase I Chemicals in an Embryonic Stem Cell Assay Reveals Potential Disruption of a Critical Developmental Signaling Pathway

EPA Science Inventory

Little is known about the developmental toxicity of the expansive chemical landscape in existence today. Significant efforts are being made to apply novel methods to predict developmental activity of chemicals utilizing high-throughput screening (HTS) and high-content screening (...

Chemical composition and antimicrobial activity of Satureja hortensis and Trachyspermum copticum essential oil

PubMed Central

Mahboubi, M; Kazempour, N

2011-01-01

Background and Objectives The aim of this study was to evaluate the chemical composition and antimicrobial activity of Satureja hortensis and Trachyspermum copticum essential oils against different kinds of microorganisms in vitro. Material and Methods The antimicrobial activity was evaluated by micro broth dilution assay and the chemical composition of essential oils was analyzed by GC and GC/MS. Results Thymol, p-cymene, γ-terpinene and carvacrol were the main components of S. hortensis oil while thymol, γ-terpinene, and o-cymene were the major components of T. copticum oil. Two essential oils exhibited strong antimicrobial activity but the antimicrobial activity of T. copticum oil was higher than that of S. hortensis oil. Conclusion Thymol as a main component of oils plays an important role in antimicrobial activity. PMID:22530088

Interrelationships among carcinogenicity, mutagenicity, acute toxicity, and chemical structure in a genotoxicity data base

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

Benigni, R.; Andreoli, C.; Giuliani, A.

1989-01-01

The interrelationships among carcinogenicity, mutagenicity, acute toxicity (LD50), and a number of molecular descriptors were studied by computerized data analysis methods on the data base generated by the International Program for the Evaluation of Short-Term Test for Carcinogens (IPESTTC). With the use of statistical regression methods, three main associations were evidenced: (1) the well-known correlation between carcinogenicity and mutagenicity; (2) a correlation between mutagenicity and toxicity (LD50 ip in mice); and (3) a correlation between toxicity and a recently introduced estimator of the free energy of binding of the molecules to biological receptors. As expected on the basis of themore » large variety of chemical classes represented in the IPESTTC data base, no simple relationship between mutagenicity or carcinogenicity and chemical descriptors was found. To overcome this problem, a new pattern recognition method (REPAD), developed by us for structure-activity studies of noncongeneric chemicals, has been used. This allowed us to highlight a significant difference between the whole patterns of relationships among chemicophysical variables in the two groups to active (mutagenicity and/or carcinogenic) and inactive chemicals. This approach generated a classification rule able to correctly assign about 80% of carcinogens or mutagens.« less

Ecotoxicological evaluation of areas polluted by mining activities

NASA Astrophysics Data System (ADS)

García-Lorenzo, M. L.; Martínez-Sánchez, M. J.; Pérez-Sirvent, C.; Molina, J.

2009-04-01

Determination of the contaminant content is not enough to evaluate the toxic effects or to characterise contaminated sites, because such a measure does not reflect the ecotoxicological danger in the environment and does not provide information on the effects of the chemical compounds. To estimate the risk of contaminants, chemical methods need to be complemented with biological methods. Therefore, ecotoxicological testing may be a useful approach for assessing the toxicity as a complement to chemical analysis. The aim of this study was to develop a battery of bioassays for the ecotoxicological screening of areas polluted by mining activities. Particularly, the toxicity of water samples, sediments and their pore-water extracts was evaluated by using three assays: bacteria, plants and ostracods. Moreover, the possible relationship between observed toxicity and results of chemical analysis was studied. The studied area, Sierra Minera, is close to the mining region of La Uni

Integrated Model of Chemical Perturbations of a Biological Pathway Using 18 In Vitro High-Throughput Screening Assays for the Estrogen Receptor

PubMed Central

Judson, Richard S.; Magpantay, Felicia Maria; Chickarmane, Vijay; Haskell, Cymra; Tania, Nessy; Taylor, Jean; Xia, Menghang; Huang, Ruili; Rotroff, Daniel M.; Filer, Dayne L.; Houck, Keith A.; Martin, Matthew T.; Sipes, Nisha; Richard, Ann M.; Mansouri, Kamel; Setzer, R. Woodrow; Knudsen, Thomas B.; Crofton, Kevin M.; Thomas, Russell S.

2015-01-01

We demonstrate a computational network model that integrates 18 in vitro, high-throughput screening assays measuring estrogen receptor (ER) binding, dimerization, chromatin binding, transcriptional activation, and ER-dependent cell proliferation. The network model uses activity patterns across the in vitro assays to predict whether a chemical is an ER agonist or antagonist, or is otherwise influencing the assays through a manner dependent on the physics and chemistry of the technology platform (“assay interference”). The method is applied to a library of 1812 commercial and environmental chemicals, including 45 ER positive and negative reference chemicals. Among the reference chemicals, the network model correctly identified the agonists and antagonists with the exception of very weak compounds whose activity was outside the concentration range tested. The model agonist score also correlated with the expected potency class of the active reference chemicals. Of the 1812 chemicals evaluated, 111 (6.1%) were predicted to be strongly ER active in agonist or antagonist mode. This dataset and model were also used to begin a systematic investigation of assay interference. The most prominent cause of false-positive activity (activity in an assay that is likely not due to interaction of the chemical with ER) is cytotoxicity. The model provides the ability to prioritize a large set of important environmental chemicals with human exposure potential for additional in vivo endocrine testing. Finally, this model is generalizable to any molecular pathway for which there are multiple upstream and downstream assays available. PMID:26272952

ToxCast Phase I

EPA Pesticide Factsheets

Background: Chemical toxicity testing is being transformed by advances in biology and computer modeling, concerns over animal use and the thousands of environmental chemicals lacking toxicity data. EPA's ToxCast program aims to address these concerns by screening and prioritizing chemicals for potential human toxicity using in vitro assays and in silico approaches. Objectives: This project aims to evaluate the use of in vitro assays for understanding the types of molecular and pathway perturbations caused by environmental chemicals and to build initial prioritization models of in vivo toxicity. Methods: We tested 309 mostly pesticide active chemicals in 467 assays across 9 technologies, including high-throughput cell-free assays and cell-based assays in multiple human primary cells and cell lines, plus rat primary hepatocytes. Both individual and composite scores for effects on genes and pathways were analyzed. Results: Chemicals display a broad spectrum of activity at the molecular and pathway levels. Many expected interactions are seen, including endocrine and xenobiotic metabolism enzyme activity. Chemicals range in promiscuity across pathways, from no activity to affecting dozens of pathways. We find a statistically significant inverse association between the number of pathways perturbed by a chemical at low in vitro concentrations and the lowest in vivo dose at which a chemical causes toxicity. We also find associations between a small set in vitro ass

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

Young, B.C.; Musich, M.A.

A fixed-bed reactor system with continuous Hg{sup 0} analysis capabilities was used to evaluate commercial carbon sorbents for the removal of elemental mercury from simulated flue gas. The objectives of the program were to compare the sorbent effectiveness under identical test conditions and to identify the effects of various flue gas components on elemental mercury sorption. Sorbents tested included steam-activated lignite, chemically activated hardwood, chemically activated bituminous coal, iodated steam-activated coconut shell, and sulfur-impregnated steam-activated bituminous coal. The iodated carbon was the most effective sorbent, showing over 99% mercury removal according to U.S. Environmental Protection Agency (EPA) Method 101A. Datamore » indicate that adding O{sub 2} at 4 vol% reduced the effectiveness of the steam-activated lignite, chemically activated hardwood, and sulfur- impregnated steam-activated bituminous coal. Adding SO{sub 2} at 500 ppm improved the mercury removal of the sulfur-impregnated carbon. Further, the presence of HCl gas (at 50 ppm) produced an order of magnitude increase in mercury removal with the chemically activated and sulfur-impregnated bituminous coal-based carbons.« less

Droplet microfluidics with a nanoemulsion continuous phase.

PubMed

Gu, Tonghan; Yeap, Eunice W Q; Somasundar, Ambika; Chen, Ran; Hatton, T Alan; Khan, Saif A

2016-07-05

We present the first study of a novel, generalizable method that uses a water-in-oil nanoemulsion as the continuous phase to generate uniform aqueous micro-droplets in a capillary-based microfluidic system. We first study the droplet generation mechanism in this system and compare it to the more conventional case where a simple oil/solvent (with surfactant) is used as the continuous phase. Next, we present two versatile methods - adding demulsifying chemicals and heat treatment - to allow active online chemical interaction between the continuous and dispersed phases. These methods allow each generated micro-droplet to act as a well-mixed micro-reactor with walls that are 'permeable' to the nanoemulsion droplets and their contents. Finally, we demonstrate an application of this system in the fabrication of uniform hydrogel (alginate) micro-beads with control over particle properties such as size and swelling. Our work expands the toolbox of droplet-based microfluidics, enabling new opportunities and applications involving active colloidal continuous phases carrying chemical payloads, both in advanced materials synthesis and droplet-based screening and diagnostic methods.

Shape-Controllable Gold Nanoparticle-MoS2 Hybrids Prepared by Tuning Edge-Active Sites and Surface Structures of MoS2 via Temporally Shaped Femtosecond Pulses.

PubMed

Zuo, Pei; Jiang, Lan; Li, Xin; Li, Bo; Xu, Yongda; Shi, Xuesong; Ran, Peng; Ma, Tianbao; Li, Dawei; Qu, Liangti; Lu, Yongfeng; Grigoropoulos, Costas P

2017-03-01

Edge-active site control of MoS 2 is crucial for applications such as chemical catalysis, synthesis of functional composites, and biochemical sensing. This work presents a novel nonthermal method to simultaneously tune surface chemical (edge-active sites) and physical (surface periodic micro/nano structures) properties of MoS 2 using temporally shaped femtosecond pulses, through which shape-controlled gold nanoparticles are in situ and self-assembly grown on MoS 2 surfaces to form Au-MoS 2 hybrids. The edge-active sites with unbound sulfurs of laser-treated MoS 2 drive the reduction of gold nanoparticles, while the surface periodic structures of laser-treated MoS 2 assist the shape-controllable growth of gold nanoparticles. The proposed novel method highlights the broad application potential of MoS 2 ; for example, these Au-MoS 2 hybrids exhibit tunable and highly sensitive SERS activity with an enhancement factor up to 1.2 × 10 7 , indicating the marked potential of MoS 2 in future chemical and biological sensing applications.

Detection of ASC Speck Formation by Flow Cytometry and Chemical Cross-linking.

PubMed

Hoss, Florian; Rolfes, Verena; Davanso, Mariana R; Braga, Tarcio T; Franklin, Bernardo S

2018-01-01

Assembly of a relatively large protein aggregate or "speck" formed by the adaptor protein ASC is a common downstream step in the activation of most inflammasomes. This unique feature of ASC allows its visualization by several imaging techniques and constitutes a reliable and feasible readout for inflammasome activation in cells and tissues. We have previously described step-by-step protocols to generate immortalized cell lines stably expressing ASC fused to a fluorescent protein for measuring inflammasome activation by confocal microscopy, and immunofluorescence of endogenous ASC in primary cells. Here, we present two more methods to detect ASC speck formation: (1) Assessment of ASC speck formation by flow cytometry; and (2) Chemical cross-linking of ASC followed by immunoblotting. These methods allow for the discrimination of inflammasome-activated versus non-activated cells, the identification of lineage-specific inflammasome activation in complex cell mixtures, and sorting of inflammasome-activated cells for further analysis.

BIOLOGICALLY-BASED RAPID SCREENING METHODS FOR DIOXINS IN THE UNITED STATES

EPA Science Inventory

Because of the extensive cost, in personnel, time, equipment, and money to measure dioxin-like chemicals analytically, alternative technologies have been developed to measure the integrated sum of the activity of the dioxin-like chemicals.

Chemical composition of essential oils and in vitro antioxidant activity of fresh and dry leaves crude extracts of medicinal plant of Lactuca Sativa L. native to Sultanate of Oman.

PubMed

Al Nomaani, Rahma Said Salim; Hossain, Mohammad Amzad; Weli, Afaf Mohammed; Al-Riyami, Qasim; Al-Sabahi, Jamal Nasser

2013-05-01

To isolate and analyse the chemical composition in the essential oils and free radical scavenging activity of different crude extracts from the fresh and dry leaves of vegetable plants of Lactuca sativa L. (L. sativa). The essential oils and volatile chemical constituents were isolated from the fresh and dry leaves of L. sativa (lettuce) grown in Sultanate of Oman by hydro distillation method. The antioxidant activity of the crude extracts was carried out by well established free radical scavenging activity (DPPH) method. About 20 chemical compounds of different concentration representing 83.07% and 79.88% respectively were isolated and identified by gas chromatography-mass spectroscopy in the essential oils isolated from the fresh and dry leaves as α-pinene (5.11% and 4.05%), γ-cymene (2.07% and 1.92%), thymol (11.55% and 10.73%), durenol (52.00% and 49.79%), α-terpinene (1.66% and 1.34%), thymol acetate (0.99% and 0.67%), caryophyllene (2.11% and 1.98%), spathulenol (3.09% and 2.98%), camphene (4.11% and 3.65%), limonene (1.28% and 1.11%) representing these major chemical compounds. However, some other minor chemical constituents were also isolated and identified from the essential oil of lettuce including β-pinene, α-terpinolene, linalool, 4-terpineol, α-terpineol, o-methylthymol, L-alloaromadendrene and viridiflorene. The chemical constituents in the essential oils from the locally grown lettuce were identified in the following classes or groups of chemical compounds such as monoterpenes, sesquiterpenes volatile organic compounds and their oxygenated hydrocarbons. Therefore, the essential oils and the crude extracts from Omani vegetable species of lettuce are active candidates which would be used as antioxidant, antifungal or antimicrobial agents in new drugs preparation for therapy of infectious diseases.

Biochar as potential sustainable precursors for activated carbon production: Multiple applications in environmental protection and energy storage.

PubMed

Tan, Xiao-Fei; Liu, Shao-Bo; Liu, Yun-Guo; Gu, Yan-Ling; Zeng, Guang-Ming; Hu, Xin-Jiang; Wang, Xin; Liu, Shao-Heng; Jiang, Lu-Hua

2017-03-01

There is a growing interest of the scientific community on production of activated carbon using biochar as potential sustainable precursors pyrolyzed from biomass wastes. Physical activation and chemical activation are the main methods applied in the activation process. These methods could have significantly beneficial effects on biochar chemical/physical properties, which make it suitable for multiple applications including water pollution treatment, CO 2 capture, and energy storage. The feedstock with different compositions, pyrolysis conditions and activation parameters of biochar have significant influences on the properties of resultant activated carbon. Compared with traditional activated carbon, activated biochar appears to be a new potential cost-effective and environmentally-friendly carbon materials with great application prospect in many fields. This review not only summarizes information from the current analysis of activated biochar and their multiple applications for further optimization and understanding, but also offers new directions for development of activated biochar. Copyright © 2016 Elsevier Ltd. All rights reserved.

Micro optical fiber light source and sensor and method of fabrication thereof

DOEpatents

Kopelman, Raoul; Tan, Weihong; Shi, Zhong-You

1997-01-01

This invention relates generally to the development of and a method of fabricating a fiber optic micro-light source and sensor (50). An optical fiber micro-light source (50) is presented whose aperture is extremely small yet able to act as an intense light source. Light sources of this type have wide ranging applications, including use as micro-sensors (22) in NSOM. Micro-sensor light sources have excellent detection limits as well as photo stability, reversibility, and millisecond response times. Furthermore, a method for manufacturing a micro optical fiber light source is provided. It involves the photo-chemical attachment of an optically active material onto the end surface of an optical fiber cable which has been pulled to form an end with an extremely narrow aperture. More specifically, photopolymerization has been applied as a means to photo-chemically attach an optically active material (60). This process allows significant control of the size of the micro light source (50). Furthermore, photo-chemically attaching an optically active material (60) enables the implementation of the micro-light source in a variety of sensor applications.

Micro optical fiber light source and sensor and method of fabrication thereof

DOEpatents

Kopelman, Raoul; Tan, Weihong; Shi, Zhong-You

1994-01-01

This invention relates generally to the development of and a method of fabricating a micro optical fiber light source. An optical fiber micro-light source is presented whose aperture is extremely small yet able to act as an intense light source. Light sources of this type have wide ranging applications, including use as micro-sensors in NSOM. Micro-sensor light sources have excellent detection limits as well as photo stability, reversibility, and millisecond response times. Furthermore, a method for manufacturing a micro optical fiber light source is provided. It involves the photo-chemical attachment of an optically active material onto the end surface of an optical fiber cable which has been pulled to form an end with an extremely narrow aperture. More specifically, photopolymerization has been applied as a means to photo-chemically attach an optically active material. This process allows significant control of the size of the micro light source. Furthermore, photo-chemically attaching an optically active material enables the implementation of the micro-light source in a variety of sensor applications.

Micro optical fiber light source and sensor and method of fabrication thereof

DOEpatents

Kopelman, R.; Tan, W.; Shi, Z.Y.

1997-05-06

This invention relates generally to the development of and a method of fabricating a fiber optic micro-light source and sensor. An optical fiber micro-light source is presented whose aperture is extremely small yet able to act as an intense light source. Light sources of this type have wide ranging applications, including use as micro-sensors in NSOM. Micro-sensor light sources have excellent detection limits as well as photo stability, reversibility, and millisecond response times. Furthermore, a method for manufacturing a micro optical fiber light source is provided. It involves the photo-chemical attachment of an optically active material onto the end surface of an optical fiber cable which has been pulled to form an end with an extremely narrow aperture. More specifically, photopolymerization has been applied as a means to photo-chemically attach an optically active material. This process allows significant control of the size of the micro light source. Furthermore, photo-chemically attaching an optically active material enables the implementation of the micro-light source in a variety of sensor applications. 10 figs.

Micro optical fiber light source and sensor and method of fabrication thereof

DOEpatents

Kopelman, R.; Tan, W.; Shi, Z.Y.

1994-11-01

This invention relates generally to the development of and a method of fabricating a micro optical fiber light source. An optical fiber micro-light source is presented whose aperture is extremely small yet able to act as an intense light source. Light sources of this type have wide ranging applications, including use as micro-sensors in NSOM. Micro-sensor light sources have excellent detection limits as well as photo stability, reversibility, and millisecond response times. Furthermore, a method for manufacturing a micro optical fiber light source is provided. It involves the photo-chemical attachment of an optically active material onto the end surface of an optical fiber cable which has been pulled to form an end with an extremely narrow aperture. More specifically, photopolymerization has been applied as a means to photo-chemically attach an optically active material. This process allows significant control of the size of the micro light source. Furthermore, photo-chemically attaching an optically active material enables the implementation of the micro-light source in a variety of sensor applications. 4 figs.

Using ToxCast in vitro Assays in the Hierarchical Quantitative Structure-Activity Relationship (QSAR) Modeling for Predicting in vivo Toxicity of Chemicals

EPA Science Inventory

The goal of chemical toxicology research is utilizing short term bioassays and/or robust computational methods to predict in vivo toxicity endpoints for chemicals. The ToxCast program established at the US Environmental Protection Agency (EPA) is addressing this goal by using ca....

Granular Activated Carbon Performance Capability and Availability.

DTIC Science & Technology

1983-06-01

services were surveyed to determine availability of data and to develop a strategy for later computerized searches: * Chemical Abstracts; * Engineering ...Chemical Abstracts; * Engineering Abstracts; * Environmental Abstracts; * Selected Water Resources Abstracts; * Pollution Abstracts; and * the U.S...chemicals addressed, and scientific and engineering methods used. Publications were also reviewed for quality and consistency with the bulk of available data

Using Chemoinformatics, Bioinformatics, and Bioassay to Predict and Explain the Antibacterial Activity of Nonantibiotic Food and Drug Administration Drugs.

PubMed

Kahlous, Nour Aldin; Bawarish, Muhammad Al Mohdi; Sarhan, Muhammad Arabi; Küpper, Manfred; Hasaba, Ali; Rajab, Mazen

2017-04-01

Discovering of new and effective antibiotics is a major issue facing scientists today. Luckily, the development of computer science offers new methods to overcome this issue. In this study, a set of computer software was used to predict the antibacterial activity of nonantibiotic Food and Drug Administration (FDA)-approved drugs, and to explain their action by possible binding to well-known bacterial protein targets, along with testing their antibacterial activity against Gram-positive and Gram-negative bacteria. A three-dimensional virtual screening method that relies on chemical and shape similarity was applied using rapid overlay of chemical structures (ROCS) software to select candidate compounds from the FDA-approved drugs database that share similarity with 17 known antibiotics. Then, to check their antibacterial activity, disk diffusion test was applied on Staphylococcus aureus and Escherichia coli. Finally, a protein docking method was applied using HYBRID software to predict the binding of the active candidate to the target receptor of its similar antibiotic. Of the 1,991 drugs that were screened, 34 had been selected and among them 10 drugs showed antibacterial activity, whereby drotaverine and metoclopramide activities were without precedent reports. Furthermore, the docking process predicted that diclofenac, drotaverine, (S)-flurbiprofen, (S)-ibuprofen, and indomethacin could bind to the protein target of their similar antibiotics. Nevertheless, their antibacterial activities are weak compared with those of their similar antibiotics, which can be potentiated further by performing chemical modifications on their structure.

[Application of quantum-chemical methods to prediction of the carcinogenicity of chemical substances].

PubMed

Zholdikova, Z I; Kharchevnikova, N V

2006-01-01

A version of logical-combinatorial JSM type intelligent system was used to predict the presence and the degree of a carcinogenic effect. This version was based on combined description of chemical substances including both structural and numeric parameters. The new version allows for the fact that the toxicity and danger caused by chemical substances often depend on their biological activation in the organism. The authors substantiate classifying chemicals according to their carcinogenic activity, and illustrate the use of the system to predict the carcinogenicity of polycyclic aromatic hydrocarbons using a model of bioactivation via the formation of diolepoxides, and the carcinogenicity of halogenated alkanes using a model of bioactivation via oxidative dehalogenation. The paper defined the boundary level of an energetic parameter, the exceeding of which correlated with the inhibition of halogenated alkanes's metabolism and the absence of carcinogenic activity.

Applicability of DFT model in reactive distillation

NASA Astrophysics Data System (ADS)

Staszak, Maciej

2017-11-01

The density functional theory (DFT) applicability to reactive distillation is discussed. Brief modeling techniques description of distillation and rectification with chemical reaction is provided as a background for quantum method usage description. The equilibrium and nonequilibrium distillation models are described for that purpose. The DFT quantum theory is concisely described. The usage of DFT in the modeling of reactive distillation is described in two parts. One of the fundamental and very important component of distillation modeling is vapor-liquid equilibrium description for which the DFT quantum approach can be used. The representative DFT models, namely COSMO-RS (Conductor like Screening Model for Real Solvents), COSMOSPACE (COSMO Surface Pair Activity Coefficient) and COSMO-SAC (SAC - segment activity coefficient) approaches are described. The second part treats the way in which the chemical reaction is described by means of quantum DFT method. The intrinsic reaction coordinate (IRC) method is described which is used to find minimum energy path of substrates to products transition. The DFT is one of the methods which can be used for that purpose. The literature data examples are provided which proves that IRC method is applicable for chemical reaction kinetics description.

[Effects of different tillage methods on phospholipid fatty acids and enzyme activities in calcareous cinnamon soil].

PubMed

Pei, Xue-Xia; Dang, Jian-You; Zhang, Ding-Yi; Wang, Jiao-Ai; Zhang, Jing

2014-08-01

In order to study changes of physical and chemical characteristics and microbial activities in soil under different tillage methods, effects of four tillage methods, rotary tillage (RT), subsoil tillage (ST), conventional tillage (CT) with corn straw returned to soil, and rotary tillage with no corn straw returned to soil (CK), on phospholipid fatty acids (PLFA) characteristics and hydrolase enzymes activities in calcareous cinnamon soil were investigated. The results showed that soil hydrolase enzymes activities, nutrient contents, microbial diversity varied greatly with the different tillage methods. Returning corn straw to soil increased the kinds, amount of soil total PLFAs, bacteria PLFAs and actonomycetes PLFAs, while decreased the fungi PLFAs, indicating that fungi was more adaptable than bacteria to an infertile environment. ST and CT resulted in higher amounts of total PLFAs, which were 74.7% and 53.3% higher than that of CK, indicating they were more beneficial to the growth of plants. They could also improve soil physical and chemical properties, increase alk-phosphatase, protease and urease activities, which would provide a favorable soil condition for high and stable crop yields.

[Study on composition, antibiotic activity and antioxidant activity of volatile oils from uyghur medicine Althaea rosea].

PubMed

Munira, Abudukeremu; Muheta'er, Tu'erhong; Resalat, Yimin; Xia, Na

2015-04-01

Althaea rosea is a type of mallow plant. Its dry flowers are one of common herb in Uyghur medicines and recorded to have several efficacies such as external application for detumescence, moistening lung and arresting cough, sweating and relieving asthma, diminishing swelling and promoting eruption, soothing the nerves and strengthening heart. However, there are only fewer studies on effective components of A. rosea and no literature about its volatile oil and pharmacological activity. In this paper, the volatile oil of A. rosea was obtained by using the chemical distillation and extraction method. The individual chemical components were separated from the volatile oil and identified by the Gas Chromatograph-Mass Spectrometer technique (GC-MS). The antioxidant activity against free radicals was detected by the'ultraviolet and visible spectrophotometer method. The antibiotic activity was detected by the filter paper diffusion method. The experimental results showed nearly 70 compounds in the volatile oil, with complex chemical components. With a low content, most of the compounds were aromatic and aliphatic compounds and their derivatives. A. rosea had a better antibiotic activity for common microorganisms, with a wide antibacterial spectrum. According to the results, the volatile oil of A. rosea will have a good application value in medicine, food and cosmetic industries, which provided a scientific basis for the development of natural A. rosea resources.

Antioxidant activity evaluation and HPLC-photodiode array/MS polyphenols analysis of pomegranate juice from selected italian cultivars: A comparative study.

PubMed

Fanali, Chiara; Belluomo, Maria Giovanna; Cirilli, Marco; Cristofori, Valerio; Zecchini, Maurizio; Cacciola, Francesco; Russo, Marina; Muleo, Rosario; Dugo, Laura

2016-07-01

Chemical composition of pomegranate juice can vary due to cultivar, area of cultivation, ripening, climate, and other variables. This study investigates the polyphenolic composition and antioxidant activity of juices obtained from six old Italian pomegranate cultivars. Fruit accessions physicochemical characteristics were determined. Total polyphenols content (TPC), anthocyanin content (TAC) and proanthocyanidin content (TPAC) were measured in the juice samples. Phenolic bioactive molecules were analyzed by HPLC-photodiode array (PDA)/ESI-MS in all the pomegranate juices. In total, seven nonanthocyanidinic and six anthocyanidinic compounds were identified. The six anthocyanins were found in all juices although at different amounts. These results were correlated with antioxidant activity measured by three different chemical assays: 2,2 diphenyl-1-picrylhydrazyl (DPPH(•) ) scavenging activity assay, Trolox equivalent antioxidant capacity (TEAC) method and ferric reducing-antioxidant power (FRAP) assay. Pomegranate juices obtained by six different varieties show variable polyphenolic content and antioxidant activity. The antioxidant capacity methods used have shown variable sensitivity, supporting the hypothesis that different methods for the assessment of antioxidant capacity of food compounds are indeed necessary, due to complexity of sample composition and assay chemical mechanism and sensitivity. Juices from Italian pomegranate show good levels of polyphenols content and antioxidant activity making them potential candidates for employment in the food industry. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Secondary treatment of films of colloidal quantum dots for optoelectronics and devices produced thereby

DOEpatents

Semonin, Octavi Escala; Luther, Joseph M; Beard, Matthew C; Chen, Hsiang-Yu

2014-04-01

A method of forming an optoelectronic device. The method includes providing a deposition surface and contacting the deposition surface with a ligand exchange chemical and contacting the deposition surface with a quantum dot (QD) colloid. This initial process is repeated over one or more cycles to form an initial QD film on the deposition surface. The method further includes subsequently contacting the QD film with a secondary treatment chemical and optionally contacting the surface with additional QDs to form an enhanced QD layer exhibiting multiple exciton generation (MEG) upon absorption of high energy photons by the QD active layer. Devices having an enhanced QD active layer as described above are also disclosed.

Porous multi-component material for the capture and separation of species of interest

DOEpatents

Addleman, Raymond S.; Chouyyok, Wilaiwan; Li, Xiaohong S.; Cinson, Anthony D.; Gerasimenko, Aleksandr A

2016-06-21

A method and porous multi-component material for the capture, separation or chemical reaction of a species of interest is disclosed. The porous multi-component material includes a substrate and a composite thin film. The composite thin film is formed by combining a porous polymer with a nanostructured material. The nanostructured material may include a surface chemistry for the capture of chemicals or particles. The composite thin film is coupled to the support or device surface. The method and material provides a simple, fast, and chemically and physically benign way to integrate nanostructured materials into devices while preserving their chemical activity.

Using Iron to Treat Chlorohydrocarbon-Contaminated Soil

NASA Technical Reports Server (NTRS)

Hitchens, G. Duncan; Hodko, Dalibor; Kim, Heekyung; Rogers, Tom; Singh, Waheguru Pal; Giletto, Anthony; Cisar, Alan

2004-01-01

A method of in situ remediation of soil contaminated with chlorinated hydrocarbon solvents involves injection of nanometer-size iron particles. The present method exploits a combination of prompt chemical remediation followed by longer-term enhanced bioremediation and, optionally, is practiced in conjunction with the method of bioremediation described earlier. Newly injected iron particles chemically reduce chlorinated hydrocarbons upon contact. Thereafter, in the presence of groundwater, the particles slowly corrode via chemical reactions that effect sustained release of dissolved hydrogen. The hydrogen serves as an electron donor, increasing the metabolic activity of the anaerobic bacteria and thereby sustaining bioremediation at a rate higher than the natural rate.

Sustainable 'Greener' Methods for Chemical Transformations and Applications of Nano-Catalysts

EPA Science Inventory

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, such as the use of supported reagents, and greener reaction medium in aqueous or solvent-free conditions.1 Synthesis of heterocyclic compounds, coupling reactions, and name reac...

Developmental exposure to triclosan alters microbiota community structure and locomotor activity in larval zebrafish

EPA Science Inventory

Growing evidence indicates that host-associated microbiota modify the toxicokinetics and/or toxicodynamics of environmental chemicals; however, current risk assessment methods do not consider interactions between microbiota and chemical toxicity. We previously reported that micro...

Sample Collection Information Document for Chemical & Radiochemical Analytes – Companion to Selected Analytical Methods for Environmental Remediation and Recovery (SAM) 2012

EPA Pesticide Factsheets

Sample Collection Information Document is intended to provide sampling information to be used during site assessment, remediation and clearance activities following a chemical or radiological contamination incident.

Spatially resolved thermal desorption/ionization coupled with mass spectrometry

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

Jesse, Stephen; Van Berkel, Gary J; Ovchinnikova, Olga S

2013-02-26

A system and method for sub-micron analysis of a chemical composition of a specimen are described. The method includes providing a specimen for evaluation and a thermal desorption probe, thermally desorbing an analyte from a target site of said specimen using the thermally active tip to form a gaseous analyte, ionizing the gaseous analyte to form an ionized analyte, and analyzing a chemical composition of the ionized analyte. The thermally desorbing step can include heating said thermally active tip to above 200.degree. C., and positioning the target site and the thermally active tip such that the heating step forms themore » gaseous analyte. The thermal desorption probe can include a thermally active tip extending from a cantilever body and an apex of the thermally active tip can have a radius of 250 nm or less.« less

Synthesis and characterization of activated carbon from white lotus via single step chemical activation

NASA Astrophysics Data System (ADS)

Andas, Jeyashelly; Midon, Muhammad Dzulfiqar

2017-08-01

Highly porous activated carbon was successfully fabricated from the stalk of Nymphaea odorata via single step chemical activation. ZnCl2 was used as the chemical activating agent in the activation process. The raw material was preliminary characterized using Fourier Transform Infrared (FTIR), ultimate analysis (CHNS/O Analyzer) and Scanning Electron Microscope (SEM). The percentage yield, iodine number (IN) and the textural properties of the activated carbon were optimized under the influence of several synthesizing parameters such as impregnation ratio, activation temperature and activation time using ZnCl2. High IN (750.11 mg/g - 967.16 mg/g) was obtained from Sodium thiosulphate volumetric method and represents the porosity of the synthesized materials. Reduction in several functional groups was observed in the FTIR spectrum of the synthesized activated carbon. SEM analysis of the activated carbon verified the formation of highly porous surface compared to the raw Nymphaea odorata. This study provides a facile synthesis of activated carbon from waste natural resources at benign condition.

In Vitro Toxicity Assessment Technique for Volatile ...

EPA Pesticide Factsheets

The U.S. Environmental Protection Agency is tasked with evaluating the human health, environmental, and wildlife effects of over 80,000 chemicals registered for use in the environment and commerce. The challenge is that sparse chemical data exists; traditional toxicity testing methods are slow, costly, involve animal studies, and cannot keep up with a chemical registry that typically grows by at least 1000 chemicals every year. In recent years, High Throughput Screening (HTS) has been used in order to prioritize chemicals for traditional toxicity screening or to complement traditional toxicity studies. HTS is an in vitro approach of rapidly assaying a large number of chemicals for biochemical activity using robotics and automation. However, no method currently exists for screening volatile chemicals such as air pollutants in a HTS fashion. Additionally, significant uncertainty regarding in vitro to in in vivo extrapolation (IVIVE) remains. An approach to bridge the IVIVE gap and the current lack of ability to screen volatile chemicals in a HTS fashion is by using a probe molecule (PrM) technique. The proposed technique uses chemicals with empirical human pharmacokinetic data as PrMs to study toxicity of molecules with no known data for gas-phase analysis. We are currently studying the xenobiotic-metabolizing enzyme CYP2A6 using transfected BEAS-2B bronchial epithelial cell line. The CYP2A6 pathway activity is studied by the formation of cotinine from nicot

High-performance super capacitors based on activated anthracite with controlled porosity

NASA Astrophysics Data System (ADS)

Lee, Hyun-Chul; Byamba-Ochir, Narandalai; Shim, Wang-Geun; Balathanigaimani, M. S.; Moon, Hee

2015-02-01

Mongolian anthracite is chemically activated using potassium hydroxide as an activation agent to make activated carbon materials. Prior to the chemical activation, the chemical agent is introduced by two different methods as follows, (1) simple physical mixing, (2) impregnation. The physical properties such as specific surface area, pore volume, pore size distribution, and adsorption energy distribution are measured to assess them as carbon electrode materials for electric double-layer capacitors (EDLC). The surface functional groups and morphology are also characterized by X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) analyses respectively. The electrochemical results for the activated carbon electrodes in 3 M sulfuric acid electrolyte solution indicate that the activated Mongolian anthracite has relatively large specific capacitances in the range of 120-238 F g-1 and very high electrochemical stability, as they keep more than 98% of initial capacitances until 1000 charge/discharge cycles.

Chemical composition and antioxidant activity of Lippia alba essential oil obtained by supercritical CO2 and hydrodistillation

USDA-ARS?s Scientific Manuscript database

Lippia alba extracts from Mexico were obtained by hydrodistillation (HD) and supercritical fluid (SFE) extraction methods. The extracts were analyzed by gas chromatography using flame ionization and mass spectrometric detections. Antioxidant activity was tested by two methods (DPPH and ABTS) and tot...

Integrated Model of Chemical Perturbations of a Biological Pathway Using 18 In Vitro High-Throughput Screening Assays for the Estrogen Receptor.

PubMed

Judson, Richard S; Magpantay, Felicia Maria; Chickarmane, Vijay; Haskell, Cymra; Tania, Nessy; Taylor, Jean; Xia, Menghang; Huang, Ruili; Rotroff, Daniel M; Filer, Dayne L; Houck, Keith A; Martin, Matthew T; Sipes, Nisha; Richard, Ann M; Mansouri, Kamel; Setzer, R Woodrow; Knudsen, Thomas B; Crofton, Kevin M; Thomas, Russell S

2015-11-01

We demonstrate a computational network model that integrates 18 in vitro, high-throughput screening assays measuring estrogen receptor (ER) binding, dimerization, chromatin binding, transcriptional activation, and ER-dependent cell proliferation. The network model uses activity patterns across the in vitro assays to predict whether a chemical is an ER agonist or antagonist, or is otherwise influencing the assays through a manner dependent on the physics and chemistry of the technology platform ("assay interference"). The method is applied to a library of 1812 commercial and environmental chemicals, including 45 ER positive and negative reference chemicals. Among the reference chemicals, the network model correctly identified the agonists and antagonists with the exception of very weak compounds whose activity was outside the concentration range tested. The model agonist score also correlated with the expected potency class of the active reference chemicals. Of the 1812 chemicals evaluated, 111 (6.1%) were predicted to be strongly ER active in agonist or antagonist mode. This dataset and model were also used to begin a systematic investigation of assay interference. The most prominent cause of false-positive activity (activity in an assay that is likely not due to interaction of the chemical with ER) is cytotoxicity. The model provides the ability to prioritize a large set of important environmental chemicals with human exposure potential for additional in vivo endocrine testing. Finally, this model is generalizable to any molecular pathway for which there are multiple upstream and downstream assays available. Published by Oxford University Press on behalf of the Society of Toxicology 2015. This work is written by US Government employees and is in the public domain in the US.

Use of focused ultrasonication in activity-based profiling of deubiquitinating enzymes in tissue.

PubMed

Nanduri, Bindu; Shack, Leslie A; Rai, Aswathy N; Epperson, William B; Baumgartner, Wes; Schmidt, Ty B; Edelmann, Mariola J

2016-12-15

To develop a reproducible tissue lysis method that retains enzyme function for activity-based protein profiling, we compared four different methods to obtain protein extracts from bovine lung tissue: focused ultrasonication, standard sonication, mortar & pestle method, and homogenization combined with standard sonication. Focused ultrasonication and mortar & pestle methods were sufficiently effective for activity-based profiling of deubiquitinases in tissue, and focused ultrasonication also had the fastest processing time. We used focused-ultrasonicator for subsequent activity-based proteomic analysis of deubiquitinases to test the compatibility of this method in sample preparation for activity-based chemical proteomics. Copyright © 2016 Elsevier Inc. All rights reserved.

Scaffolding Students' Online Critiquing of Expert- and Peer-generated Molecular Models of Chemical Reactions

NASA Astrophysics Data System (ADS)

Chang, Hsin-Yi; Chang, Hsiang-Chi

2013-08-01

In this study, we developed online critiquing activities using an open-source computer learning environment. We investigated how well the activities scaffolded students to critique molecular models of chemical reactions made by scientists, peers, and a fictitious peer, and whether the activities enhanced the students' understanding of science models and chemical reactions. The activities were implemented in an eighth-grade class with 28 students in a public junior high school in southern Taiwan. The study employed mixed research methods. Data collected included pre- and post-instructional assessments, post-instructional interviews, and students' electronic written responses and oral discussions during the critiquing activities. The results indicated that these activities guided the students to produce overall quality critiques. Also, the students developed a more sophisticated understanding of chemical reactions and scientific models as a result of the intervention. Design considerations for effective model critiquing activities are discussed based on observational results, including the use of peer-generated artefacts for critiquing to promote motivation and collaboration, coupled with critiques of scientific models to enhance students' epistemological understanding of model purpose and communication.

Screening the ToxCast Phase 1 Chemical Library for Inhibition of Deiodinase Type 1 Activity.

PubMed

Hornung, Michael W; Korte, Joseph J; Olker, Jennifer H; Denny, Jeffrey S; Knutsen, Carsten; Hartig, Phillip C; Cardon, Mary C; Degitz, Sigmund J

2018-04-01

Thyroid hormone (TH) homeostasis is dependent upon coordination of multiple key events including iodide uptake, hormone synthesis, metabolism, and elimination, to maintain proper TH signaling. Deiodinase enzymes catalyze iodide release from THs to interconvert THs between active and inactive forms, and are integral to hormone metabolism. The activity of deiodinases has been identified as an important endpoint to include in the context of screening chemicals for TH disruption. To begin to address the potential for chemicals to inhibit these enzymes an adenovirus expression system was used to produce human deiodinase type 1 (DIO1) enzyme, established robust assay parameters for nonradioactive determination of iodide release by the Sandell-Kolthoff method, and employed a 96-well plate format for screening chemical libraries. An initial set of 18 chemicals was used to establish the assay, along with the known DIO1 inhibitor 6-propylthiouracil as a positive control. An additional 292 unique chemicals from the EPA's ToxCast phase 1_v2 chemical library were screened. Chemicals were initially screened at a single high concentration of 200 µM to identify potential DIO1 inhibitors. There were 50 chemicals, or 17% of the TCp1_v2 chemicals tested, that produced >20% inhibition of DIO1 activity. Eighteen of these inhibited DIO1 activity >50% and were further tested in concentration-response mode to determine IC50s. This work presents an initial effort toward identifying chemicals with potential for affecting THs via inhibition of deiodinases and sets the foundation for further testing of large chemical libraries against DIO1 and the other deiodinase enzymes involved in TH function.

Tox21 Enricher: Web-based Chemical/Biological Functional Annotation Analysis Tool Based on Tox21 Toxicity Screening Platform.

PubMed

Hur, Junguk; Danes, Larson; Hsieh, Jui-Hua; McGregor, Brett; Krout, Dakota; Auerbach, Scott

2018-05-01

The US Toxicology Testing in the 21st Century (Tox21) program was established to develop more efficient and human-relevant toxicity assessment methods. The Tox21 program screens >10,000 chemicals using quantitative high-throughput screening (qHTS) of assays that measure effects on toxicity pathways. To date, more than 70 assays have yielded >12 million concentration-response curves. The patterns of activity across assays can be used to define similarity between chemicals. Assuming chemicals with similar activity profiles have similar toxicological properties, we may infer toxicological properties based on its neighbourhood. One approach to inference is chemical/biological annotation enrichment analysis. Here, we present Tox21 Enricher, a web-based chemical annotation enrichment tool for the Tox21 toxicity screening platform. Tox21 Enricher identifies over-represented chemical/biological annotations among lists of chemicals (neighbourhoods), facilitating the identification of the toxicological properties and mechanisms in the chemical set. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

40 CFR 417.191 - Specialized definitions.

Code of Federal Regulations, 2010 CFR

2010-07-01

... methylene blue active substances amenable to measurement by the method described in “Methods for Chemical Analysis of Water and Wastes,” 1971, Environmental Protection Agency, Analytical Quality Control Laboratory...

10 CFR 851.21 - Hazard identification and assessment.

Code of Federal Regulations, 2013 CFR

2013-01-01

.... Procedures must include methods to: (1) Assess worker exposure to chemical, physical, biological, or safety workplace hazards through appropriate workplace monitoring; (2) Document assessment for chemical, physical... hazards; (6) Perform routine job activity-level hazard analyses; (7) Review site safety and health...

10 CFR 851.21 - Hazard identification and assessment.

Code of Federal Regulations, 2014 CFR

2014-01-01

.... Procedures must include methods to: (1) Assess worker exposure to chemical, physical, biological, or safety workplace hazards through appropriate workplace monitoring; (2) Document assessment for chemical, physical... hazards; (6) Perform routine job activity-level hazard analyses; (7) Review site safety and health...

ESTROGENIC ACTIVITY OF OCTYLPHENOL, NONYLPHENOL, BISPHENOL A AND METHOXYCHLOR IN RATS

EPA Science Inventory

Considerable attention has recently been focused on environmental chemicals that disrupt the reproductive system by altering steroid receptor function. Although numerous in vitro and in vivo methods have been shown to be useful approaches for identifying chemicals that can disrup...

Improvement of human cell line activation test (h-CLAT) using short-time exposure methods for prevention of false-negative results.

PubMed

Narita, Kazuto; Ishii, Yuuki; Vo, Phuc Thi Hong; Nakagawa, Fumiko; Ogata, Shinichi; Yamashita, Kunihiko; Kojima, Hajime; Itagaki, Hiroshi

2018-01-01

Recently, animal testing has been affected by increasing ethical, social, and political concerns regarding animal welfare. Several in vitro safety tests for evaluating skin sensitization, such as the human cell line activation test (h-CLAT), have been proposed. However, similar to other tests, the h-CLAT has produced false-negative results, including in tests for acid anhydride and water-insoluble chemicals. In a previous study, we demonstrated that the cause of false-negative results from phthalic anhydride was hydrolysis by an aqueous vehicle, with IL-8 release from THP-1 cells, and that short-time exposure to liquid paraffin (LP) dispersion medium could reduce false-negative results from acid anhydrides. In the present study, we modified the h-CLAT by applying this exposure method. We found that the modified h-CLAT is a promising method for reducing false-negative results obtained from acid anhydrides and chemicals with octanol-water partition coefficients (LogK ow ) greater than 3.5. Based on the outcomes from the present study, a combination of the original and the modified h-CLAT is suggested for reducing false-negative results. Notably, the combination method provided a sensitivity of 95% (overall chemicals) or 93% (chemicals with LogK ow > 2.0), and an accuracy of 88% (overall chemicals) or 81% (chemicals with LogK ow > 2.0). We found that the combined method is a promising evaluation scheme for reducing false-negative results seen in existing in vitro skin-sensitization tests. In the future, we expect a combination of original and modified h-CLAT to be applied in a newly developed in vitro test for evaluating skin sensitization.

Method of manipulating the chemical properties of water to improve the effectiveness of a desired chemical process

DOEpatents

Hawthorne, Steven B.; Miller, David J.; Yang, Yu; Lagadec, Arnaud Jean-Marie

1999-01-01

The method of the present invention is adapted to manipulate the chemical properties of water in order to improve the effectiveness of a desired chemical process. The method involves heating the water in the vessel to subcritical temperatures between 100.degree. to 374.degree. C. while maintaining sufficient pressure to the water to maintain the water in the liquid state. Various physiochemical properties of the water can be manipulated including polarity, solute solubility, surface tension, viscosity, and the disassociation constant. The method of the present invention has various uses including extracting organics from solids and semisolids such as soil, selectively extracting desired organics from nonaqueous liquids, selectively separating organics using sorbent phases, enhancing reactions by controlling the disassociation constant of water, cleaning waste water, and removing organics from water using activated carbon or other suitable sorbents.

Robust chemical and chemical-resistant material detection using hyper-spectral imager and a new bend interpolation and local scaling HSI sharpening method

NASA Astrophysics Data System (ADS)

Chen, Hai-Wen; McGurr, Michael; Brickhouse, Mark

2015-05-01

We present new results from our ongoing research activity for chemical threat detection using hyper-spectral imager (HSI) detection techniques by detecting nontraditional threat spectral signatures of agent usage, such as protective equipment, coatings, paints, spills, and stains that are worn by human or on trucks or other objects. We have applied several current state-of-the-art HSI target detection methods such as Matched Filter (MF), Adaptive Coherence Estimator (ACE), Constrained Energy Minimization (CEM), and Spectral Angle Mapper (SAM). We are interested in detecting several chemical related materials: (a) Tyvek clothing is chemical resistance and Tyvek coveralls are one-piece garments for protecting human body from harmful chemicals, and (b) ammonium salts from background could be representative of spills from scrubbers or related to other chemical activities. The HSI dataset that we used for detection covers a chemical test field with more than 50 different kinds of chemicals, protective materials, coatings, and paints. Among them, there are four different kinds of Tyvek material, three types of ammonium salts, and one yellow jugs. The imagery cube data were collected by a HSI sensor with a spectral range of 400-2,500nm. Preliminary testing results are promising, and very high probability of detection (Pd) and low probability of false detection are achieved with the usage of full spectral range (400- 2,500nm). In the second part of this paper, we present our newly developed HSI sharpening technique. A new Band Interpolation and Local Scaling (BILS) method has been developed to improve HSI spatial resolution by 4-16 times with a low-cost high-resolution pen-chromatic camera and a RGB camera. Preliminary results indicate that this new technique is promising.

Catalytic activity of platinum on ruthenium electrodes with modified (electro)chemical states.

PubMed

Park, Kyung-Won; Sung, Yung-Eun

2005-07-21

Using Pt on Ru thin-film electrodes with various (electro)chemical states designed by the sputtering method, the effect of Ru states on the catalytic activity of Pt was investigated. The chemical and electrochemical properties of Pt/Ru thin-film samples were confirmed by X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry. In addition, Pt nanoparticles on Ru metal or oxide for an actual fuel cell system showed an effect of Ru states on the catalytic activity of Pt in methanol electrooxidation. Finally, it was concluded that such an enhancement of methanol electrooxidation on the Pt is responsible for Ru metallic and/or oxidation sites compared to pure Pt without any Ru state.

Contamination and restoration of groundwater aquifers.

PubMed Central

Piver, W T

1993-01-01

Humans are exposed to chemicals in contaminated groundwaters that are used as sources of drinking water. Chemicals contaminate groundwater resources as a result of waste disposal methods for toxic chemicals, overuse of agricultural chemicals, and leakage of chemicals into the subsurface from buried tanks used to hold fluid chemicals and fuels. In the process, both the solid portions of the subsurface and the groundwaters that flow through these porous structures have become contaminated. Restoring these aquifers and minimizing human exposure to the parent chemicals and their degradation products will require the identification of suitable biomarkers of human exposure; better understandings of how exposure can be related to disease outcome; better understandings of mechanisms of transport of pollutants in the heterogeneous structures of the subsurface; and field testing and evaluation of methods proposed to restore and cleanup contaminated aquifers. In this review, progress in these many different but related activities is presented. PMID:8354172

Planetary quarantine

NASA Technical Reports Server (NTRS)

1971-01-01

Methods for presterilization cleaning or decontamination of spacecraft hardware to reduce microbial load, without harming materials or spacecraft components, are investigated. Three methods were considered: (1) chemicals in liquid form, relying on physical removal as well as bacterial or bacteriostatic action; (2) chemicals used in the gaseous phase, relying on bacterial activity; and (3) mechanical cleaning relying on physical removal of organisms. These methods were evaluated in terms of their effectiveness in microbial burden reduction and compatibility with spacecraft hardware. Results show chemical methods were effective against spore microorganisms but were harmful to spacecraft materials. Mechanical methods were also effective with the degree depending upon the type of instrument employed. Mechanical methods caused problems in handling the equipment, due to vacuum pressure damaging the very thin layered materials used for shielding, and the bristles used in the process caused streaks or abrasions on some spacecraft components.

Laser and biological methods of biomonitoring of surrounding waters

NASA Astrophysics Data System (ADS)

Posudin, Yuri I.

1994-02-01

Three main methods are proposed for the biomonitoring of chemicals in water medium: laser spectrofluorometry, which is based on the excitation and recording of the spectra of fluorescence; laser scattering, which is connected with measurement of the Doppler shifts of the scattered light from the motile cells; videomicrography, which provides the analysis of parameters of photomovement of motile cells via microscope and video system. Such chemicals as surface-active substances, heavy metals and pesticides were determined in water medium due to these methods.

Polyimides with attached chromophores for improved performance in electro-optical devices

NASA Astrophysics Data System (ADS)

Guenthner, Andrew J.; Wright, Michael E.; Fallis, Stephen; Lindsay, Geoffrey A.; Petteys, Brian J.; Yandek, Gregory R.; Zang, De-Yu; Sanghadasa, Mohan; Ashley, Paul R.

2006-08-01

A method of chemical synthesis that allows for the facile attachment of a wide variety of chemical compounds, including highly active nonlinear optical chromophores, to polyimides has been developed recently at the Naval Air Warfare Center, Weapons Division. The synthesis of these compounds is presented, along with a discussion of their relevant physical and chemical properties, alone and in comparison to equivalent guest/host materials. Examples of attached chromophores include the well-known Disperse Red 1, along with high-activity chromophores of more recent interest such as FTC and CLD. The synthesis of structures that contain both attached chromophores and chemical functionalities that enable thermal cross-linking of the polyimides is also discussed.

Discrete Fourier Transform-Based Multivariate Image Analysis: Application to Modeling of Aromatase Inhibitory Activity.

PubMed

Barigye, Stephen J; Freitas, Matheus P; Ausina, Priscila; Zancan, Patricia; Sola-Penna, Mauro; Castillo-Garit, Juan A

2018-02-12

We recently generalized the formerly alignment-dependent multivariate image analysis applied to quantitative structure-activity relationships (MIA-QSAR) method through the application of the discrete Fourier transform (DFT), allowing for its application to noncongruent and structurally diverse chemical compound data sets. Here we report the first practical application of this method in the screening of molecular entities of therapeutic interest, with human aromatase inhibitory activity as the case study. We developed an ensemble classification model based on the two-dimensional (2D) DFT MIA-QSAR descriptors, with which we screened the NCI Diversity Set V (1593 compounds) and obtained 34 chemical compounds with possible aromatase inhibitory activity. These compounds were docked into the aromatase active site, and the 10 most promising compounds were selected for in vitro experimental validation. Of these compounds, 7419 (nonsteroidal) and 89 201 (steroidal) demonstrated satisfactory antiproliferative and aromatase inhibitory activities. The obtained results suggest that the 2D-DFT MIA-QSAR method may be useful in ligand-based virtual screening of new molecular entities of therapeutic utility.

Soil Microbial Biomass, Basal Respiration and Enzyme Activity of Main Forest Types in the Qinling Mountains

PubMed Central

Cheng, Fei; Peng, Xiaobang; Zhao, Peng; Yuan, Jie; Zhong, Chonggao; Cheng, Yalong; Cui, Cui; Zhang, Shuoxin

2013-01-01

Different forest types exert essential impacts on soil physical-chemical characteristics by dominant tree species producing diverse litters and root exudates, thereby further regulating size and activity of soil microbial communities. However, the study accuracy is usually restricted by differences in climate, soil type and forest age. Our objective is to precisely quantify soil microbial biomass, basal respiration and enzyme activity of five natural secondary forest (NSF) types with the same stand age and soil type in a small climate region and to evaluate relationship between soil microbial and physical-chemical characters. We determined soil physical-chemical indices and used the chloroform fumigation-extraction method, alkali absorption method and titration or colorimetry to obtain the microbial data. Our results showed that soil physical-chemical characters remarkably differed among the NSFs. Microbial biomass carbon (Cmic) was the highest in wilson spruce soils, while microbial biomass nitrogen (Nmic) was the highest in sharptooth oak soils. Moreover, the highest basal respiration was found in the spruce soils, but mixed, Chinese pine and spruce stands exhibited a higher soil qCO2. The spruce soils had the highest Cmic/Nmic ratio, the greatest Nmic/TN and Cmic/Corg ratios were found in the oak soils. Additionally, the spruce soils had the maximum invertase activity and the minimum urease and catalase activities, but the maximum urease and catalase activities were found in the mixed stand. The Pearson correlation and principle component analyses revealed that the soils of spruce and oak stands obviously discriminated from other NSFs, whereas the others were similar. This suggested that the forest types affected soil microbial properties significantly due to differences in soil physical-chemical features. PMID:23840671

Verification of responses of Japanese medaka (Oryzias latipes) to anti-androgens, vinclozolin and flutamide, in short-term assays.

PubMed

Nakamura, Ataru; Takanobu, Hitomi; Tamura, Ikumi; Yamamuro, Masumi; Iguchi, Taisen; Tatarazako, Norihisa

2014-05-01

Various testing methods for the detection of the endocrine disruptive activities of chemicals have been developed in freshwater fish species. However, a few relatively easier specific methods for detecting anti-androgenic activities are available for fish. The aim of this study was to verify the papillary process in Japanese medaka (Oryzias latipes) as an indicator of the anti-androgenic activity of chemicals. Japanese medaka were exposed to two types of anti-androgenic compounds, vinclozolin and flutamide, using two short-term assays; one was conformed to the existing short-term reproduction assay using adult fish (adult test) and the other was a test based on the same methods but using juvenile fish at the beginning of exposure (juvenile test). Significant decreases in male papillary processes were observed in the juvenile test treated with the highest concentration of both antiandrogens (640 µg l(-1) vinclozolin and 1000 µg l(-1) flutamide); however, no significant effects were observed in the adult test. Consequently, our results indicate that papillary processes in Japanese medaka can be used as the end-point for screening the anti-androgenic activity of chemicals using juvenile fish for a specific period based on the existing short-term reproduction assay. Copyright © 2013 John Wiley & Sons, Ltd.

The Feasibility Study of Persulfate Oxidation to Regenerating of Spent Granular Activated Carbon

EPA Science Inventory

Chemical oxidation is a developing technology used to regenerate contaminant-spent GAC. Chemical regeneration of GAC represents a viable option to thermal regeneration methods that are energy intensive resulting in significant consumption of fossil fuels and production of greenho...

Greener Syntheses and Chemical Transformations: Sustainable Alternative Methods and Applications of Nano-Catalysts

EPA Science Inventory

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, such as the use of supported reagents, and greener reaction medium in aqueous or solvent-free conditions.1 The synthesis of heterocyclic compounds, coupling reactions, and a var...

PROTEOMICS IN ECOTOXICOLOGY: PROTEIN EXPRESSION PROFILING TO SCREEN CHEMICALS FOR ENDOCRINE ACTIVITY

EPA Science Inventory

Abstract for poster.

Current endocrine testing methods are animal intensive and lack the throughput necessary to screen large numbers of environmental chemicals for adverse effects. In this study, Matrix Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry...

Greener Syntheses and Chemical Transformations: Sustainable Alternative Methods and Applications of Nano-Catalysts. (Florence, Italy)

EPA Science Inventory

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, such as the use of supported reagents, and greener reaction medium in aqueous or solvent-free conditions. The synthesis of heterocyclic compounds, coupling reactions, and a vari...

Antioxidant properties, physico-chemical characteristics and proximate composition of five wild fruits of Manipur, India.

PubMed

Sharma, Ph Baleshwor; Handique, Pratap Jyoti; Devi, Huidrom Sunitibala

2015-02-01

Antioxidant properties, physico-chemical characteristics and proximate composition of five wild fruits viz., Garcinia pedunculata, Garcinia xanthochymus, Docynia indica, Rhus semialata and Averrhoa carambola grown in Manipur, India were presented in the current study. The order of the antioxidant activity and reducing power of the fruit samples was found as R. semialata > D. indica > G. xanthochymus > A. carambola > G. pedunculata. Good correlation coefficient (R(2) > 0.99) was found among the three methods applied to determine antioxidant activity. Total phenolic content was positively correlated (R(2) = 0.960) with the antioxidant activity however, total flavonoid content was not positively correlated with the antioxidant activity. Physico-chemical and proximate composition of these fruits is documented for the first time.

Chemical analysis and antioxidant activity in vitro of polysaccharides extracted from Boletus edulis.

PubMed

Zhang, Anqiang; Xiao, Nannan; He, Pengfei; Sun, Peilong

2011-12-01

Boletus edulis is a well-known delicious mushroom. In this study, three crude polysaccharides (BEPF30, BEPF60 and BEPF80) were isolated from the fruiting bodies of B. edulis with boiling water. Chemical and physical characteristics of the three crude polysaccharides were investigated by the combination of chemical and instrumental analysis methods. Their antioxidant activities were investigated in vitro systems including hydroxyl assay, superoxide radical assay, reducing power and chelating activity. Among these three polysaccharides, BEPF60 showed more significant reducing power and chelating activity; and highest inhibitory effects on superoxide radical and hydroxyl radical. These results indicated that polysaccharides extracted from B. edulis might be employed as ingredients in healthy and functional food to alleviate the oxidative stress. Copyright © 2011 Elsevier B.V. All rights reserved.

[Study on molecular recognition technology in active constituents extracted and isolated from Aconitum pendulum].

PubMed

Ma, Xue-Qin; Li, Guo-Shan; Fu, Xue-Yan; Ma, Jing-Zu

2011-03-01

To investigate CD molecular recognition technology applied in active constituents extracted and isolated from traditional Chinese medicine--Aconitum pendulum. The inclusion constant and form probability of the inclusion complex of Aconitum pendulum with p-CD was calculated by UV spectra method. The active constituents of Aconitum pendulum were extracted and isolated by molecular recognition technology. The inclusion complex was identified by UV. The chemical constituents of Aconitum pendulum and inclusion complex was determined by HPLC. The analgesic effects of inclusion complex was investigated by experiment of intraperitoneal injection of acetic acid in rats. The inclusion complex was identified and confirmed by UV spectra method, the chemical components of inclusion complex were simple, and the content of active constituents increased significantly, the analgesic effects of inclusion complex was well. The molecular recognition technology can be used for extracting and isolating active constituents of Aconitum pendulum, and the effects are obvious.

Comparison on Bactericidal and Cytotoxic Effect of Silver Nanoparticles Synthesized by Different Methods

NASA Astrophysics Data System (ADS)

Mala, R.; Celsia, A. S. Ruby; Malathi Devi, S.; Geerthika, S.

2017-08-01

Biologically synthesized silver nanoparticle are biocompatible for medical applications. The present work is aimed to synthesize silver nanoparticle using the fruit pulp of Tamarindusindica and to evaluate its antibacterial and anticancer activity against lung cancercell lines. Antibacterial activity was assessed by well diffusion method. Cytotoxicity was evaluated using MTT assay. GC-MS of fruit pulp extract showed the presence of levoglucosenone, n-hexadecanoic acid, 9,12-octadecadienoic acid etc. Antioxidant activity of the fruit pulp was determined by DPPH assay, hydrogen peroxide scavenging assay and lipid peroxidation. The size of biologically synthesized silver nanoparticle varied from 50 nm to 76 nm. It was 59 nm to 98 nm for chemically synthesized silver nanoparticle. Biologically synthesized silver nanoparticle showed 26 mm inhibition zone against E. coli and chemically synthesized silver nanoparticle showed 20 mm. Antioxidant activity of fruit extract by DPPH showed 84 % reduction. The IC 50 of biologically synthesized silver nanoparticle against lung cancer cell lines was 48 µg/ml. It was 95 µg/ml for chemically synthesized silver nanoparticle. The increased activity of biologically synthesized silver nanoparticle was due to its smaller size, stability and the bioactive compounds capping the silver nanoparticle extracted from the fruit extract.

Ethoxyresorufin-O-deethylase (EROD) activity in fish as a biomarker of chemical exposure

USGS Publications Warehouse

Whyte, J.J.; Jung, R.E.; Schmitt, C.J.; Tillitt, D.E.

2000-01-01

This review compiles and evaluates existing scientific information on the use, limitations, and procedural considerations for EROD activity (a catalytic measurement of cytochrome P4501A induction) as a biomarker in fish. A multitude of chemicals induce EROD activity in a variety of fish species, the most potent inducers being structural analogs of 2,3,7,8-tetracholordibenzo-p-dioxin. Although certain chemicals may inhibit EROD induction/activity, this interference is generally not a drawback to the use of EROD induction as a biomarker. The various methods of EROD analysis currently in use yield comparable results, particularly when data are expressed as relative rates of EROD activity. EROD induction in fish is well characterized, the most important modifying factors being fish species, reproductive status and age, all of which can be controlled through proper study design. Good candidate species for biomonitoring should have a wide range between basal and induced EROD activity (e.g., common carp, channel catfish, and mummichog). EROD activity has proven value as a biomarker in a number of field investigations of bleached kraft mill and industrial effluents, contaminated sediments, and chemical spills. Research on mechanisms of CYP1A-induced toxicity suggests that EROD activity may not only indicate chemical exposure, but also may also precede effects at various levels of biological organization. A current research need is the development of chemical exposure-response relationships for EROD activity in fish. In addition, routine reporting in the literature of EROD activity in standard positive and negative control material will enhance confidence in comparing results from different studies using this biomarker.

Novel selection methods for DNA-encoded chemical libraries

PubMed Central

Chan, Alix I.; McGregor, Lynn M.; Liu, David R.

2015-01-01

Driven by the need for new compounds to serve as biological probes and leads for therapeutic development and the growing accessibility of DNA technologies including high-throughput sequencing, many academic and industrial groups have begun to use DNA-encoded chemical libraries as a source of bioactive small molecules. In this review, we describe the technologies that have enabled the selection of compounds with desired activities from these libraries. These methods exploit the sensitivity of in vitro selection coupled with DNA amplification to overcome some of the limitations and costs associated with conventional screening methods. In addition, we highlight newer techniques with the potential to be applied to the high-throughput evaluation of DNA-encoded chemical libraries. PMID:25723146

Chemical free device fabrication of two dimensional van der Waals materials based transistors by using one-off stamping

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

Lee, Young Tack, E-mail: 023273@kist.re.kr, E-mail: stunalren@gmail.com; Choi, Won Kook; Materials and Life Science Research Division, Korea Institute of Science and Technology

We report on a chemical free one-off imprinting method to fabricate two dimensional (2D) van der Waals (vdWs) materials based transistors. Such one-off imprinting technique is the simplest and effective way to prevent unintentional chemical reaction or damage of 2D vdWs active channel during device fabrication process. 2D MoS{sub 2} nanosheets based transistors with a hexagonal-boron-nitride (h-BN) passivation layer, prepared by one-off imprinting, show negligible variations of transfer characteristics after chemical vapor deposition process. In addition, this method enables the fabrication of all 2D MoS{sub 2} transistors consisting of h-BN gate insulator, and graphene source/drain and gate electrodes without anymore » chemical damage.« less

Quantum chemical parameters in QSAR: what do I use when?

USGS Publications Warehouse

Hickey, James P.; Ostrander, Gary K.

1996-01-01

This chapter provides a brief overview of the numerous quantum chemical parameters that have been/are currently being used in quantitative structure activity relationships (QSAR), along with a representative bibliography. The parameters will be grouped according to their mechanistic interpretations, and representative biological and physical chemical applications will be mentioned. Parmater computation methods and the appropriate software are highlighted, as are sources for software.

[Chemical Constituents from Leaves of Acanthus ilicifolius and Their Anti-influenza Virus Activities].

PubMed

Chen, Yan-ping; Tan, Dao-peng; Zeng, Qi; Wang, Yu; Yan, Qi-xin; Zeng, Ling-jie

2015-03-01

To study the chemical constituents from the leaves of Acanthus ilicifolius. The compounds were isolated by silica and gel column chromatographic methods and identified by spectoscopic analysis. The anti-influenza virus activities of these compounds were obtained by measuring the neuraminidase activity of influenza virus. Five compounds were isolated and their structures were identified as blepharin(1), acteoside(2), isoverbascoside(3), daucosterol(4), and 3-O-β-D-glucopyranosyl-stigmasterol(5). All the compounds are isolated from the leaves of Acanthus ilicifolius for the first time, and compounds 1 ~ 3 exhibit the anti-influenza virus activities.

Analytical methods in environmental effects-directed investigations of effluents.

PubMed

Hewitt, L Mark; Marvin, Chris H

2005-05-01

Effluent discharges are released into aquatic environments as complex mixtures for which there is commonly either no knowledge of the toxic components or a lack of understanding of how known toxicants interact with other effluent components. Effects-directed investigations consist of chemical extraction and iterative fractionation steps directed by a biological endpoint that is designed to permit the identification or characterization of the chemical classes or compounds in a complex mixture responsible for the observed biological activity. Our review of the literature on effects-directed analyses of effluents for non-mutagenic as well as mutagenic endpoints showed that common extraction and concentration methods have been used. Since the mid-1980s, the methods have evolved from the use of XAD resins to C18 solid-phase extraction (SPE). Blue cotton, blue rayon, and blue chitin have been used specifically for investigations of mutagenic activity where polycyclic compounds were involved or suspected. After isolation, subsequent fractionations have been accomplished using SPE or a high-pressure liquid chromatography (HPLC) system commonly fitted with a C18 reverse-phase column. Substances in active fractions are characterized by gas chromatography/mass spectrometry (GC-MS) and/or other spectrometric techniques for identification. LC-MS methods have been developed for difficult-to-analyze polar substances identified from effects-directed studies, but the potential for LC-MS to identify unknown polar compounds has yet to be fully realized. Salmonella-based assays (some miniaturized) have been coupled with fractionation methods for most studies aimed at identifying mutagenic fractions and chemical classes in mixtures. Effects-directed investigations of mutagens have focused mostly on drinking water and sewage, whereas extensive investigations of non-mutagenic effects have also included runoff, pesticides, and pulp mill effluents. The success of effects-directed investigations should be based on a realistic initial objective of each project. Identification of chemical classes associated with the measured biological endpoint is frequently achievable; however, confirmation of individual compounds is much more difficult and not always a necessary goal of effects-directed chemical analysis.

Gas chromatographic-mass spectrometric determination of alkylphosphonic acids from aqueous samples by ion-pair solid-phase extraction on activated charcoal and methylation.

PubMed

Vijaya Saradhi, U V R; Prabhakar, S; Jagadeshwar Reddy, T; Murty, M R V S

2007-07-20

In the present paper, we report an improved ion-pair solid-phase extraction (IP-SPE) method for the analysis of alkylphosphonic acids, namely, methyl, ethyl and propylphosphonic acids, present in the aqueous sample. The aqueous sample was mixed with an ion-pair reagent, phenyltrimethylammonium hydroxide (PTMAH) and passed through activated charcoal SPE cartridge. The retained chemicals in the cartridge were extracted with methanol and analysed by gas chromatography-mass spectrometry (GC-MS) under the electron impact ionization (EI) mode. The analytes were converted to their methyl esters by pyrolytic methylation in the hot GC injection port. The recoveries of alkylphosphonic acids were above 95% and the minimum detection limits were as low as 10 ng/mL. The recovery of the test chemicals was tested with solvents, dichloromethane, n-hexane, ethyl acetate, acetone, acetonitrile and methanol. The chemicals could be efficiently extracted by the hydrophilic solvents. The method did not work at the highly acidic pH (when acidified with dilute HCl) but worked well from pH 4.0 to 14.0. The present method was also tested with other tetra-(methyl, ethyl, propyl and n-butyl)ammonium hydroxides. The test chemicals were not converted to their methyl and ethyl esters with tetramethyl and tetraethylammonium hydroxides, whereas they were converted to their corresponding propyl and n-butyl esters with tetrapropyl and tetra(n-butyl)ammonium hydroxides. The method was also applied to two highly cross-linked polymeric sorbents DSC-6S and Oasis HLB. The recovery of the chemicals on these sorbents was observed to be poor. Methylation using phenyltrimethylammonium hydroxide is non-hazardous and advantageous over methylation using diazomethane. The method was applied to the analysis of aqueous samples given in one of the official proficiency tests conducted by the Organization for the Prohibition of Chemical Weapons and all the spiked chemicals were identified as methyl esters.

Effect of drying methods (microwave vacuum, freeze, hot air and sun drying) on physical, chemical and nutritional attributes of five pepper (Capsicum annuum var. annuum) cultivars.

PubMed

Maurya, Vaibhav Kumar; Gothandam, Kodiveri Muthukaliannan; Ranjan, Vijay; Shakya, Amita; Pareek, Sunil

2018-07-01

A randomized block design experiment was performed to investigate the influence of drying on the physical, chemical and nutritional quality attributes of five prominent cultivars of India under sun drying (SD) (mean temperature 35.5 °C, average daily radiation 5.26 kW h m -2 and mean relative humidity 73.66% RH), hot air drying (HD) at 65 °C, microwave vacuum drying (MVD) (800 W, 5 kPa) and freeze drying (FD) (-50 °C, 5 kPa). Water activity, pH, total phenolic content (TPC), ascorbic acid (AA), capsaicin, β-carotene, color and Scoville heat unit were studied. TPC, AA, capsaicin content, β-carotene, color and water activity were significantly affected by the drying method. FD was observed to be most efficient in minimizing the loss of color, capsaicin and β-carotene. The hotness of analyzed samples decreased in the order 'Bird's Eye' > 'Sannam S4' > 'CO-4' > 'PLR-1' > 'PKM-1' among the studied cultivars, and FD > MVD > HD > SD among the drying methods. The FD method was observed to be the most efficient drying method for retaining capsaicin content over other drying methods (SD, HD, MVD), whereas MVD was found to be most efficient in minimizing the loss to nutritional attributes for all five pepper cultivars. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

Drug Transport and Pharmacokinetics for Chemical Engineers

ERIC Educational Resources Information Center

Simon, Laurent; Kanneganti, Kumud; Kim, Kwang Seok

2010-01-01

Experiments in continuous-stirred vessels were proposed to introduce methods in pharmacokinetics and drug transport to chemical engineering students. The activities can be incorporated into the curriculum to illustrate fundamentals learned in the classroom. An appreciation for the role of pharmacokinetics in drug discovery will also be gained…

Effects of Toluene, Acrolein and Vinyl Chloride on Motor Activity of Drosophila Melanogaster

EPA Science Inventory

The data generated by current high-throughput assays for chemical toxicity require information to link effects at molecular targets to adverse outcomes in whole animals. In addition, more efficient methods for testing volatile chemicals are needed. Here we begin to address these ...

Sustainable Applications of Nano-Catalysts and Alternative Methods in the Greener Synthesis and Transformations of Chemical

EPA Science Inventory

The presentation summarizes our sustainable chemical synthesis activity involving benign alternatives, such as the use of supported reagents, and greener reaction medium in aqueous or solvent-free conditions.1 The synthesis of heterocyclic compounds, coupling reactions, and a var...

Comparison of different methods for extraction of Cinnamomi ramulus: yield, chemical composition and in vitro antiviral activities.

PubMed

Zhou, Jing; Yuan, Xiurong; Li, Ling; Zhang, Tong; Wang, Bing

2017-12-01

Hydrodistillation (HD), supercritical fluid extraction (SFE) and reflux extraction (RE) were applied to obtain Cinnamomi ramulus extracts. The yields, chemical compositions and antiviral activities of the extracts were investigated. Extracts were analysed using gas chromatography-mass spectrometry and the antiviral activities were evaluated using cytopathic effect inhibition assay. HD, SFE and RE afforded 0.376, 1.227 and 5.914% yields, respectively. Cinnamaldehyde (CA), SFE and ethanol extracts exhibited antiviral activities against herpes simplex virus type 1. Moreover, CA and other three extracts had inhibition efficacy against respiratory syncytial virus. The most efficient antiviral activities were obtained with SFE.

Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules.

PubMed

Takeda, Shunichi; Kaneko, Hiromasa; Funatsu, Kimito

2016-10-24

To discover drug compounds in chemical space containing an enormous number of compounds, a structure generator is required to produce virtual drug-like chemical structures. The de novo design algorithm for exploring chemical space (DAECS) visualizes the activity distribution on a two-dimensional plane corresponding to chemical space and generates structures in a target area on a plane selected by the user. In this study, we modify the DAECS to enable the user to select a target area to consider properties other than activity and improve the diversity of the generated structures by visualizing the drug-likeness distribution and the activity distribution, generating structures by substructure-based structural changes, including addition, deletion, and substitution of substructures, as well as the slight structural changes used in the DAECS. Through case studies using ligand data for the human adrenergic alpha2A receptor and the human histamine H1 receptor, the modified DAECS can generate high diversity drug-like structures, and the usefulness of the modification of the DAECS is verified.

COREPA-M: NEW MULTI-DIMENSIONAL FUNCTIONALITY OF THE COREPA METHOD

EPA Science Inventory

The COmmon REactivity PAttern (COREPA) method is a recently developed pattern recognition technique accounting for conformational flexibility of chemicals in 3-D quantitative structure-activity relationships (QSARs). The method is based on the assumption that non-congeneric chemi...

DESIGN MANUAL: PHOSPHORUS REMOVAL

EPA Science Inventory

This manual summarizes process design information for the best developed methods for removing phosphorus from wastewater. his manual discusses several proven phosphorus removal methods, including phosphorus removal obtainable through biological activity as well as chemical precip...

Enhanced HTS hit selection via a local hit rate analysis.

PubMed

Posner, Bruce A; Xi, Hualin; Mills, James E J

2009-10-01

The postprocessing of high-throughput screening (HTS) results is complicated by the occurrence of false positives (inactive compounds misidentified as active by the primary screen) and false negatives (active compounds misidentified as inactive by the primary screen). An activity cutoff is frequently used to select "active" compounds from HTS data; however, this approach is insensitive to both false positives and false negatives. An alternative method that can minimize the occurrence of these artifacts will increase the efficiency of hit selection and therefore lead discovery. In this work, rather than merely using the activity of a given compound, we look at the presence and absence of activity among all compounds in its "chemical space neighborhood" to give a degree of confidence in its activity. We demonstrate that this local hit rate (LHR) analysis method outperforms hit selection based on ranking by primary screen activity values across ten diverse high throughput screens, spanning both cell-based and biochemical assay formats of varying biology and robustness. On average, the local hit rate analysis method was approximately 2.3-fold and approximately 1.3-fold more effective in identifying active compounds and active chemical series, respectively, than selection based on primary activity alone. Moreover, when applied to finding false negatives, this method was 2.3-fold better than ranking by primary activity alone. In most cases, novel hit series were identified that would have otherwise been missed. Additional uses of and observations regarding this HTS analysis approach are also discussed.

Removal of р-nitrophenol from aqueous solution by magnetically modified activated carbon

NASA Astrophysics Data System (ADS)

Han, Shuai; Zhao, Feng; Sun, Jian; Wang, Bin; Wei, Rongyan; Yan, Shiqiang

2013-09-01

Activated carbon was modified with γ-Fe2O3 nanoparticles, using the chemical co-precipitation technique and the carboxylic acid vapor treatment technique. Two magnetic composites were characterized and compared by Fourier Transform Infrared spectroscopy, X-ray diffractometry, vibrating sample magnetometry and nitrogen adsorption-desorption. Then the two materials were used to remove p-nitrophenol in water. The equilibrium data revealed that the Langmuir isotherm was better in fitting the experiment result than the Freundlich isotherm, and the sorption capacity of the nanocomposite made by the chemical co-precipitation technique was higher than that of the other one. We suggest that the chemical co-precipitation technique is a more efficient and practical method to produce magnetically modified activated carbon.

Comparison of different methods for extraction from Tetraclinis articulata: yield, chemical composition and antioxidant activity.

PubMed

Herzi, Nejia; Bouajila, Jalloul; Camy, Séverine; Romdhane, Mehrez; Condoret, Jean-Stéphane

2013-12-15

In the present study, three techniques of extraction: hydrodistillation (HD), solvent extraction (conventional 'Soxhlet' technique) and an innovative technique, i.e., the supercritical fluid extraction (SFE), were applied to ground Tetraclinis articulata leaves and compared for extraction duration, extraction yield, and chemical composition of the extracts as well as their antioxidant activities. The extracts were analyzed by GC-FID and GC-MS. The antioxidant activity was measured using two methods: ABTS(•+) and DPPH(•). The yield obtained using HD, SFE, hexane and ethanol Soxhlet extractions were found to be 0.6, 1.6, 40.4 and 21.2-27.4 g/kg respectively. An original result of this study is that the best antioxidant activity was obtained with an SFE extract (41 mg/L). The SFE method offers some noteworthy advantages over traditional alternatives, such as shorter extraction times, low environmental impact, and a clean, non-thermally-degraded final product. Also, a good correlation between the phenolic contents and the antioxidant activity was observed with extracts obtained by SFE at 9 MPa. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effects of extraction methods on the yield, chemical structure and anti-tumor activity of polysaccharides from Cordyceps gunnii mycelia.

PubMed

Zhu, Zhen-Yuan; Dong, Fengying; Liu, Xiaocui; Lv, Qian; YingYang; Liu, Fei; Chen, Ling; Wang, Tiantian; Wang, Zheng; Zhang, Yongmin

2016-04-20

This study was to investigate the effects of different extraction methods on the yield, chemical structure and antitumor activity of polysaccharides from Cordyceps gunnii (C. gunnii) mycelia. Five extraction methods were used to extract crude polysaccharides (CPS), which include room-temperature water extraction (RWE), hot-water extraction (HWE), microwave-assisted extraction (MAE), ultrasound-assisted extraction (UAE) and cellulase-assisted extraction (CAE). Then Sephadex G-100 was used for purification of CPS. As a result, the antitumor activities of CPS and PPS on S180 cells were evaluated. Five CPS and purified polysaccharides (PPS) were obtained. The yield of CPS by microwave-assisted extraction (CPSMAE) was the highest and its anti-tumor activity was the best and its macromolecular polysaccharide (3000-1000kDa) ratio was the largest. The PPS had the same monosaccharide composition, but their obvious difference was in the antitumor activity and the physicochemical characteristics, such as intrinsic viscosity, specific rotation, scanning electron microscopy and circular dichroism spectra. Copyright © 2015 Elsevier Ltd. All rights reserved.

Methods used to characterize the chemical composition and biological activity of environmental waters throughout the United States, 2012-14

USGS Publications Warehouse

Romanok, Kristin M.; Reilly, Timothy J.; Barber, Larry B.; Boone, J. Scott; Buxton, Herbert T.; Foreman, William T.; Furlong, Edward T.; Hladik, Michelle; Iwanowicz, Luke R.; Journey, Celeste A.; Kolpin, Dana W.; Kuivila, Kathryn; Loftin, Keith A.; Mills, Marc A.; Meyer, Michael T.; Orlando, James L.; Smalling, Kelly L.; Villeneuve, Daniel L.; Bradley, Paul M.

2017-03-22

A vast array of chemical compounds are in wide commercial use in the United States, and the potential ecological and human-health effect of exposure to chemical mixtures has been identified as a high priority in environment health science. Awareness of the potential effects of low-level chemical exposures is rising. The U.S. Geological Survey, in cooperation with the U.S. Environmental Protection Agency, conducted a study in which samples were collected from 38 streams in 25 States to provide an overview of contaminants found in stream water across the Nation. Additionally, biological screening assays were used to help determine any potential ecological and human-health effects of these chemical mixtures and to prioritize target chemicals for future toxicological studies. This report describes the site locations and the sampling and analytical methods and quality-assurance procedures used in the study.

In vitro screening for potential chemical inhibitors of ...

EPA Pesticide Factsheets

Control of thyroid hormone (TH) signaling in vertebrates is dependent upon multiple key events including iodide uptake, hormone synthesis, metabolism and elimination, to maintain proper homeostasis of the hormones. Deiodinase enzymes interconvert THs between less active and more active forms via release of iodide from the substrate hormones. The activity of deiodinases has been identified as an important endpoint to include in the context of screening chemicals for thyroid hormone disruption. To address the lack of data regarding the potential for chemicals to inhibit these enzymes a research effort was initially focused on human deiodinase type 1 (D1). We utilized an adenovirus expression system for production of D1 enzyme, established robust assay parameters for non-radioactive determination of iodide release by the Sandell-Kolthoff method, and employed a 96-well plate format for screening chemical libraries. An initial set of 19 chemicals was used to establish the assay. Included in this set was the known D1 inhibitor 6-propylthiouracil (used as a positive control). Over 1800 unique chemicals primarily from the EPA’s ToxCast phase 1_v2, phase 2, and e1K chemical libraries were tested in the screening assay. Chemicals were initially screened at a single high concentration of 200 µM to identify potential D1 inhibitors. The majority of the chemicals did not inhibit D1 activity in this initial screen as defined as a response of less than 20% inhibition c

Decontamination formulation with sorbent additive

DOEpatents

Tucker; Mark D. , Comstock; Robert H.

2007-10-16

A decontamination formulation and method of making that neutralizes the adverse health effects of both chemical and biological compounds, especially chemical warfare (CW) and biological warfare (BW) agents, and toxic industrial chemicals. The formulation provides solubilizing compounds that serve to effectively render the chemical and biological compounds, particularly CW and BW compounds, susceptible to attack, and at least one reactive compound that serves to attack (and detoxify or kill) the compound. The formulation includes at least one solubilizing agent, a reactive compound, a bleaching activator, a sorbent additive, and water. The highly adsorbent, water-soluble sorbent additive (e.g., sorbitol or mannitol) is used to "dry out" one or more liquid ingredients, such as the liquid bleaching activator (e.g., propylene glycol diacetate or glycerol diacetate) and convert the activator into a dry, free-flowing powder that has an extended shelf life, and is more convenient to handle and mix in the field.

Fabrication, characterization and applications of iron selenide

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

Hussain, Raja Azadar, E-mail: hussainazadar@yahoo.com; Badshah, Amin; Lal, Bhajan

This review article presents fabrication of FeSe by solid state reactions, solution chemistry routes, chemical vapor deposition, spray pyrolysis and chemical vapor transport. Different properties and applications such as crystal structure and phase transition, band structure, spectroscopy, superconductivity, photocatalytic activity, electrochemical sensing, and fuel cell activity of FeSe have been discussed. - Graphical abstract: Iron selenide can be synthesized by solid state reactions, chemical vapor deposition, solution chemistry routes, chemical vapor transport and spray pyrolysis. - Highlights: • Different fabrication methods of iron selenide (FeSe) have been reviewed. • Crystal structure, band structure and spectroscopy of FeSe have been discussed.more » • Superconducting, catalytic and fuel cell application of FeSe have been presented.« less

Synthesis, characterization and biological studies of copper oxide nanostructures

NASA Astrophysics Data System (ADS)

Jillani, Saquf; Jelani, Mohsan; Hassan, Najam Ul; Ahmad, Shahbaz; Hafeez, Muhammad

2018-04-01

The development of synthetic methods has been broadly accepted as an area of fundamental importance to the understanding and application of nanoscale materials. It allows the individual to modulate basic parameters such as morphology, particle size, size distributions, and composition. Several methods have been developed to synthesize CuO nanostructures with diverse morphologies, sizes, and dimensions using different chemical and physical based approaches. In this work, CuO nanostructures have been synthesized by aqueous precipitation method and simple chemical deposition method. The characterization of these products has been carried out by the x-ray Diffraction (XRD), Scanning Electron Microscope (SEM), Fourier Transform Infrared (FTIR) and UV–vis spectroscopy. Biological activity such as antibacterial nature of synthesized CuO is also explored. XRD peaks analysis revealed the monoclinic crystalline phase of copper oxide nanostructures. While the rod-like and particle-like morphologies have been observed in SEM results. FTIR spectra have confirmed the formation of CuO nanoparticles by exhibiting its characteristic peaks corresponding to 494 cm‑1 and 604 cm‑1. The energy band gap of the as-prepared CuO nanostructures determined from UV–vis spectra is found to be 2.18 eV and 2.0 eV for precipitation and chemically deposited samples respectively. The antibacterial activity results described that the synthesized CuO nanoparticles showed better activity against Staphylococcus aureus. The investigated results suggested the synthesis of highly stable CuO nanoparticles with significant antibacterial activities.

Endocrine-disrupting chemicals and oil and natural gas operations: Potential environmental contamination and recommendations to assess complex environmental mixtures

USGS Publications Warehouse

Kassotis, Christopher D.; Tillitt, Donald E.; Lin, Chung-Ho; McElroy, Jane A.; Nagel, Susan C.

2016-01-01

Background: Hydraulic fracturing technologies, developed over the last 65 years, have only recently been combined with horizontal drilling to unlock oil and gas reserves previously deemed inaccessible. While these technologies have dramatically increased domestic oil and natural gas production, they have also raised concerns for the potential contamination of local water supplies with the approximately 1,000 chemicals used throughout the process, including many known or suspected endocrine-disrupting chemicals.Objectives: We discuss the need for an endocrine component to health assessments for drilling-dense regions in the context of hormonal and anti-hormonal activities for chemicals used.Methods: We discuss the literature on 1) surface and ground water contamination by oil and gas extraction operations, and 2) potential human exposure, particularly in context of the total hormonal and anti-hormonal activities present in surface and ground water from natural and anthropogenic sources, with initial analytical results and critical knowledge gaps discussed.Discussion: In light of the potential for environmental release of oil and gas chemicals that can disrupt hormone receptor systems, we recommend methods for assessing complex hormonally active environmental mixtures.Conclusions: We describe a need for an endocrine-centric component for overall health assessments and provide supporting information that using this may help explain reported adverse health trends as well as help develop recommendations for environmental impact assessments and monitoring programs.

Chemical Alias: An Engaging Way to Examine Nomenclature

ERIC Educational Resources Information Center

Kurushkin, Mikhail; Mikhaylenko, Maria

2015-01-01

An educational card game, "Chemical Alias," has been developed as an alternative method of reviewing students' knowledge of nomenclature. In contrast to conventional tests, this highly competitive activity is a fun and effective way to examine and reinforce nomenclature. The students play in pairs, using Clark's famous spiral arrangement…

Developmental Exposure to Valproate or Ethanol Alters Locomotor Activity and Retino-Tectal Projection Area in Zebrafish Embryos

EPA Science Inventory

Given the minimal developmental neurotoxicity data available for the large number of new and existing chemicals, there is a critical need for alternative methods to identify and prioritize chemicals for further testing. We outline a developmental neurotoxicity screening approach ...

Discovering Chemical Aromaticity Using Fragrant Plants

ERIC Educational Resources Information Center

Schneider, Tanya L.

2010-01-01

Introductory organic chemistry is often perceived as inaccessible by students. This article describes a method used to link organic chemistry to everyday experience, asking students to explore whether fragrant molecules are also aromatic in the chemical sense. Students were engaged in this activity, excited about their results, and performed well…

Prediction of Transport Properties of Permeants through Polymer Films. A Simple Gravimetric Experiment.

ERIC Educational Resources Information Center

Britton, L. N.; And Others

1988-01-01

Considers the applicability of the simple emersion/weight-gain method for predicting diffusion coefficients, solubilities, and permeation rates of chemicals in polymers that do not undergo physical and chemical deterioration. Presents the theoretical background, procedures and typical results related to this activity. (CW)

Sensitivity of neuroprogenitor cells to chemical-induced apoptosis using a multiplexed assay suitable for high-throughput screening*

EPA Science Inventory

AbstractHigh-throughput methods are useful for rapidly screening large numbers of chemicals for biological activity, including the perturbation of pathways that may lead to adverse cellular effects. In vitro assays for the key events of neurodevelopment, including apoptosis, may ...

Natural plant chemicals: source of industrial and medicinal materials

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

Balandrin, M.F.; Klocke, J.A.; Wurtele, E.S.

1985-01-01

Many higher plants produce economically important organic compounds such as oils, resins, tannins, natural rubber, gums, waxes, dyes, flavors and fragrances, pharmaceuticals, and pesticides. However, most species of higher plants have never been described, much less surveyed for chemical or biologically active constituents, and new sources of commercially valuable materials remain to be discovered. Advances in biotechnology, particularly methods for culturing plants cells and tissues, should provide new means for the commercial processing of even rare plants and the chemicals they produce. These new technologies will extend and enhance the usefulness of plants as renewable resources of valuable chemicals. Inmore » the future, biologically active plant-derived chemicals can be expected to play an increasingly significant role in the commercial development of new products for regulating plant growth and for insect and weed control. 65 references.« less

Identification of chemical modulators of the constitutive activated receptor (CAR) in a gene expression compendium

PubMed Central

Oshida, Keiyu; Vasani, Naresh; Jones, Carlton; Moore, Tanya; Hester, Susan; Nesnow, Stephen; Auerbach, Scott; Geter, David R.; Aleksunes, Lauren M.; Thomas, Russell S.; Applegate, Dawn; Klaassen, Curtis D.; Corton, J. Christopher

2015-01-01

The nuclear receptor family member constitutive activated receptor (CAR) is activated by structurally diverse drugs and environmentally-relevant chemicals leading to transcriptional regulation of genes involved in xenobiotic metabolism and transport. Chronic activation of CAR increases liver cancer incidence in rodents, whereas suppression of CAR can lead to steatosis and insulin insensitivity. Here, analytical methods were developed to screen for chemical treatments in a gene expression compendium that lead to alteration of CAR activity. A gene expression biomarker signature of 83 CAR-dependent genes was identified using microarray profiles from the livers of wild-type and CAR-null mice after exposure to three structurally-diverse CAR activators (CITCO, phenobarbital, TCPOBOP). A rank-based algorithm (Running Fisher’s algorithm (p-value ≤ 10-4)) was used to evaluate the similarity between the CAR biomarker signature and a test set of 28 and 32 comparisons positive or negative, respectively, for CAR activation; the test resulted in a balanced accuracy of 97%. The biomarker signature was used to identify chemicals that activate or suppress CAR in an annotated mouse liver/primary hepatocyte gene expression database of ~1850 comparisons. CAR was activated by 1) activators of the aryl hydrocarbon receptor (AhR) in wild-type but not AhR-null mice, 2) pregnane X receptor (PXR) activators in wild-type and to lesser extents in PXR-null mice, and 3) activators of PPARα in wild-type and PPARα-null mice. CAR was consistently activated by five conazole fungicides and four perfluorinated compounds. Comparison of effects in wild-type and CAR-null mice showed that the fungicide propiconazole increased liver weight and hepatocyte proliferation in a CAR-dependent manner, whereas the perfluorinated compound perfluorooctanoic acid (PFOA) increased these endpoints in a CAR-independent manner. A number of compounds suppressed CAR coincident with increases in markers of inflammation including acetaminophen, concanavalin A, lipopolysaccharide, and 300 nm silica particles. In conclusion, we have shown that a CAR biomarker signature coupled with a rank-based similarity method accurately predicts CAR activation. This analytical approach, when applied to a gene expression compendium, increased the universe of known chemicals that directly or indirectly activate CAR, highlighting the promiscuous nature of CAR activation and signaling through activation of other xenobiotic-activated receptors. PMID:25949234

[Studies on chemical constituents of Illicium simonsii].

PubMed

Shang, Xiao-Ya; Guo, Miao-Ru; Zhao, Cong-Wei; Li, Shuai

2008-11-01

To study the chemical constituents from the active fractions against HIV in vitro, a crude ethanolic extract of Illicium simonsii. The compounds were isolated with column chromatography methods. MS and NMR spectroscopic methods were used to determine the structures of the compounds. Seven compounds were isolated from the active fractions against HIV in vitro of the 90% ethanol extract and their structures were elucidated as (+)-catechin (1), (-)-epicatechin (2), (+)-catechin 3-O-alpha-L-rhamnopyranoside (3), kaempferol 3-O-alpha-L-rhamnopyranoside (4), quercetin 3-O-alpha-L-rhamnopyranoside (5), erigeside C (6) and daucosterol (7). Seven compounds were isolated from this plant for the first time, but none of them exhibited active against HIV in vitro. Compounds 3 and 6 were isolated from this genus for the first time.

Sesterterpenes as tubulin tyrosine ligase inhibitors. First insight of structure-activity relationships and discovery of new lead.

PubMed

Dal Piaz, Fabrizio; Vassallo, Antonio; Lepore, Laura; Tosco, Alessandra; Bader, Ammar; De Tommasi, Nunziatina

2009-06-25

Twenty-four new sesterterpenes, compounds 1-24, were isolated from the aerial parts of Salvia dominica. Their structures were elucidated by 1D and 2D NMR experiments as well as ESIMS analysis and chemical methods. The evaluation of the biological activity of Salvia dominica sesterterpenes by means of a panel of chemical and biological approaches, including chemical proteomics, surface plasmon resonance (SPR) measurements, and biochemical assays were realized. Obtained results showed that 18 out of the 24 sesterterpene lactones isolated from Salvia dominica interact with tubulin-tyrosine ligase (TTL) an enzyme involved in the tyrosination cycle of the C-terminal of tubulin, and inhibit TTL activity in cancer cells. Besides, results of our studies provided an activity/structure relationship that can be used to design effective TTL inhibitors.

Strategies for emission reduction of air pollutants produced from a chemical plant.

PubMed

Lee, Byeong-Kyu; Cho, Sung-Woong

2003-01-01

Various air pollution control (APC) techniques were employed in order to reduce emissions of air pollutants produced from chemical plants, which have many different chemical production facilities. For an emission reduction of acid gases, this study employed a method to improve solubility of pollutants by decreasing the operating temperature of the scrubbers, increasing the surface area for effective contact of gas and liquid, and modifying processes in the acid scrubbers. To reduce emission of both amines and acid gases, pollutant gas components were first separated, then condensation and/or acid scrubbing, depending on the chemical and physical properties of pollutant components, were used. To reduce emission of solvents, condensation and activated carbon adsorption were employed. To reduce emission of a mixture gases containing acid gases and solvents, the mixed gases were passed into the first condenser, the acid scrubber, the second condenser, and the activated carbon adsorption tower in sequence. As a strategy to reduce emission of pollutants at the source, this study also employed the simple pollution prevention concept of modification of the previously operating APC control device. Finally, air emissions of pollutants produced from the chemical plants were much more reduced by applying proper APC methods, depending upon the types (physical or chemical properties) and the specific emission situations of pollutants.

Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behavior of Organic Pollutants

NASA Astrophysics Data System (ADS)

Gramatica, Paola

This chapter surveys the QSAR modeling approaches (developed by the author's research group) for the validated prediction of environmental properties of organic pollutants. Various chemometric methods, based on different theoretical molecular descriptors, have been applied: explorative techniques (such as PCA for ranking, SOM for similarity analysis), modeling approaches by multiple-linear regression (MLR, in particular OLS), and classification methods (mainly k-NN, CART, CP-ANN). The focus of this review is on the main topics of environmental chemistry and ecotoxicology, related to the physico-chemical properties, the reactivity, and biological activity of chemicals of high environmental concern. Thus, the review deals with atmospheric degradation reactions of VOCs by tropospheric oxidants, persistence and long-range transport of POPs, sorption behavior of pesticides (Koc and leaching), bioconcentration, toxicity (acute aquatic toxicity, mutagenicity of PAHs, estrogen binding activity for endocrine disruptors compounds (EDCs)), and finally persistent bioaccumulative and toxic (PBT) behavior for the screening and prioritization of organic pollutants. Common to all the proposed models is the attention paid to model validation for predictive ability (not only internal, but also external for chemicals not participating in the model development) and checking of the chemical domain of applicability. Adherence to such a policy, requested also by the OECD principles, ensures the production of reliable predicted data, useful also in the new European regulation of chemicals, REACH.

Sampling the structure and chemical order in assemblies of ferromagnetic nanoparticles by nuclear magnetic resonance

PubMed Central

Liu, Yuefeng; Luo, Jingjie; Shin, Yooleemi; Moldovan, Simona; Ersen, Ovidiu; Hébraud, Anne; Schlatter, Guy; Pham-Huu, Cuong; Meny, Christian

2016-01-01

Assemblies of nanoparticles are studied in many research fields from physics to medicine. However, as it is often difficult to produce mono-dispersed particles, investigating the key parameters enhancing their efficiency is blurred by wide size distributions. Indeed, near-field methods analyse a part of the sample that might not be representative of the full size distribution and macroscopic methods give average information including all particle sizes. Here, we introduce temperature differential ferromagnetic nuclear resonance spectra that allow sampling the crystallographic structure, the chemical composition and the chemical order of non-interacting ferromagnetic nanoparticles for specific size ranges within their size distribution. The method is applied to cobalt nanoparticles for catalysis and allows extracting the size effect from the crystallographic structure effect on their catalytic activity. It also allows sampling of the chemical composition and chemical order within the size distribution of alloyed nanoparticles and can thus be useful in many research fields. PMID:27156575

Covalent Chemical 5'-Functionalization of RNA with Diazo Reagents.

PubMed

Gampe, Christian M; Hollis-Symynkywicz, Micah; Zécri, Frédéric

2016-08-22

Functionalization of RNA at the 5'-terminus is important for analytical and therapeutic purposes. Currently, these RNAs are synthesized de novo starting with a chemically functionalized 5'-nucleotide, which is incorporated into RNA using chemical synthesis or biochemical techniques. Methods for direct chemical modification of native RNA would provide an attractive alternative but are currently underexplored. Herein, we report that diazo compounds can be used to selectively alkylate the 5'-phosphate of ribo(oligo)nucleotides to give RNA labelled through a native phosphate ester bond. We applied this method to functionalize oligonucleotides with biotin and an orthosteric inhibitor of the eukaryotic initiation factor 4E (eIF4E), an enzyme involved in mRNA recognition. The modified RNA binds to eIF4E, demonstrating the utility of this labelling technique to modulate biological activity of RNA. This method complements existing techniques and may be used to chemically introduce a broad range of functional handles at the 5'-end of RNA. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemical Composition and Biological Investigations of Eryngium triquetrum Essential Oil from Algeria.

PubMed

Medbouhi, Ali; Merad, Nadjiya; Khadir, Abdelmounaim; Bendahou, Mourad; Djabou, Nassim; Costa, Jean; Muselli, Alain

2018-01-01

The chemical composition, antibacterial and antioxidant activities of the essential oil obtained from Eryngium triquetrum from Algeria were studied. The chemical composition of sample oils from 25 locations was investigated using GC-FID and GC/MS. Twenty-four components representing always more than 87% were identified in essential oils from total aerial parts of plants, stems, flowers and roots. Falcarinol is highly dominant in the essential oil from the roots (95.5%). The relative abundance of falcarinol in the aerial parts correlates with the phenological stages of the plant. Aerial parts of E. triquetrum produce an essential oil dominated by falcarinol during the early flowering stage, and then there is a decrease in falcarinol and rebalancing of octanal during the flowering stage. To our knowledge, the present study is the first report of the chemical composition of E. triquetrum essential oil. Evaluation of the antibacterial activity by means of the paper disc diffusion method and minimum inhibitory concentration assays, showed a moderate efficiency of E. triquetrum essential oil. Using the DPPH method, the interesting antioxidant activity of E. triquetrum essential oil was established. These activities could be attributed to the dominance of falcarinol. The outcome of our literature search on the occurrence of falcarinol in essential oils suggests that E. triquetrum from Algeria could be considered as a possible source of natural falcarinol. © 2018 Wiley-VHCA AG, Zurich, Switzerland.

k0-INAA for determining chemical elements in bird feathers

NASA Astrophysics Data System (ADS)

França, Elvis J.; Fernandes, Elisabete A. N.; Fonseca, Felipe Y.; Antunes, Alexsander Z.; Bardini Junior, Claudiney; Bacchi, Márcio A.; Rodrigues, Vanessa S.; Cavalca, Isabel P. O.

2010-10-01

The k0-method instrumental neutron activation analysis ( k0-INAA) was employed for determining chemical elements in bird feathers. A collection was obtained taking into account several bird species from wet ecosystems in diverse regions of Brazil. For comparison reason, feathers were actively sampled in a riparian forest from the Marins Stream, Piracicaba, São Paulo State, using mist nets specific for capturing birds. Biological certified reference materials were used for assessing the quality of analytical procedure. Quantification of chemical elements was performed using the k0-INAA Quantu Software. Sixteen chemical elements, including macro and micronutrients, and trace elements, have been quantified in feathers, in which analytical uncertainties varied from 2% to 40% depending on the chemical element mass fraction. Results indicated high mass fractions of Br (max=7.9 mg kg -1), Co (max=0.47 mg kg -1), Cr (max=68 mg kg -1), Hg (max=2.79 mg kg -1), Sb (max=0.20 mg kg -1), Se (max=1.3 mg kg -1) and Zn (max=192 mg kg -1) in bird feathers, probably associated with the degree of pollution of the areas evaluated. In order to corroborate the use of k0-INAA results in biomonitoring studies using avian community, different factor analysis methods were used to check chemical element source apportionment and locality clustering based on feather chemical composition.

Can currently available non-animal methods detect pre and pro-haptens relevant for skin sensitization?

PubMed

Patlewicz, Grace; Casati, Silvia; Basketter, David A; Asturiol, David; Roberts, David W; Lepoittevin, Jean-Pierre; Worth, Andrew P; Aschberger, Karin

2016-12-01

Predictive testing to characterize substances for their skin sensitization potential has historically been based on animal tests such as the Local Lymph Node Assay (LLNA). In recent years, regulations in the cosmetics and chemicals sectors have provided strong impetus to develop non-animal alternatives. Three test methods have undergone OECD validation: the direct peptide reactivity assay (DPRA), the KeratinoSens™ and the human Cell Line Activation Test (h-CLAT). Whilst these methods perform relatively well in predicting LLNA results, a concern raised is their ability to predict chemicals that need activation to be sensitizing (pre- or pro-haptens). This current study reviewed an EURL ECVAM dataset of 127 substances for which information was available in the LLNA and three non-animal test methods. Twenty eight of the sensitizers needed to be activated, with the majority being pre-haptens. These were correctly identified by 1 or more of the test methods. Six substances were categorized exclusively as pro-haptens, but were correctly identified by at least one of the cell-based assays. The analysis here showed that skin metabolism was not likely to be a major consideration for assessing sensitization potential and that sensitizers requiring activation could be identified correctly using one or more of the current non-animal methods. Published by Elsevier Inc.

Methods to enable the design of bioactive small molecules targeting RNA

PubMed Central

Disney, Matthew D.; Yildirim, Ilyas; Childs-Disney, Jessica L.

2014-01-01

RNA is an immensely important target for small molecule therapeutics or chemical probes of function. However, methods that identify, annotate, and optimize RNA-small molecule interactions that could enable the design of compounds that modulate RNA function are in their infancies. This review describes recent approaches that have been developed to understand and optimize RNA motif-small molecule interactions, including Structure-Activity Relationships Through Sequencing (StARTS), quantitative structure-activity relationships (QSAR), chemical similarity searching, structure-based design and docking, and molecular dynamics (MD) simulations. Case studies described include the design of small molecules targeting RNA expansions, the bacterial A-site, viral RNAs, and telomerase RNA. These approaches can be combined to afford a synergistic method to exploit the myriad of RNA targets in the transcriptome. PMID:24357181

Methods to enable the design of bioactive small molecules targeting RNA.

PubMed

Disney, Matthew D; Yildirim, Ilyas; Childs-Disney, Jessica L

2014-02-21

RNA is an immensely important target for small molecule therapeutics or chemical probes of function. However, methods that identify, annotate, and optimize RNA-small molecule interactions that could enable the design of compounds that modulate RNA function are in their infancies. This review describes recent approaches that have been developed to understand and optimize RNA motif-small molecule interactions, including structure-activity relationships through sequencing (StARTS), quantitative structure-activity relationships (QSAR), chemical similarity searching, structure-based design and docking, and molecular dynamics (MD) simulations. Case studies described include the design of small molecules targeting RNA expansions, the bacterial A-site, viral RNAs, and telomerase RNA. These approaches can be combined to afford a synergistic method to exploit the myriad of RNA targets in the transcriptome.

A novel computational method to simulate non-enzymatic self-replication. [Abstract only

NASA Technical Reports Server (NTRS)

Navarro-Gonzalez, Rafael; Reggia, James A.; Wu, Jayoung; Chou, Hui-Hsien

1994-01-01

Non-enzymatic, template-directed synthesis of oligonucleotides has been extensively studied in the laboratory as a model to understand the kind of chemical processes that might have contributed to the origin of life on Earth. Several oligonucleotides have been shown to catalyze the synthesis of their complements from activated mononucleotides; however, a restricted number of them have been found to self-replicate. Recently we developed an efficient modified cellular automata method that supports the study of self-replicating oligonucleotides. With this method the oligonucleotide molecules are represented as active cells imbedded in a two-dimensional array of inactive cells symbolizing the environment. Random movements and probability-governed chemical reactions occurring in a cellular space can effectively simulate the experimental behavior observed in self-directed replication of oligonucleotides.

Novel selection methods for DNA-encoded chemical libraries.

PubMed

Chan, Alix I; McGregor, Lynn M; Liu, David R

2015-06-01

Driven by the need for new compounds to serve as biological probes and leads for therapeutic development and the growing accessibility of DNA technologies including high-throughput sequencing, many academic and industrial groups have begun to use DNA-encoded chemical libraries as a source of bioactive small molecules. In this review, we describe the technologies that have enabled the selection of compounds with desired activities from these libraries. These methods exploit the sensitivity of in vitro selection coupled with DNA amplification to overcome some of the limitations and costs associated with conventional screening methods. In addition, we highlight newer techniques with the potential to be applied to the high-throughput evaluation of DNA-encoded chemical libraries. Copyright © 2015 Elsevier Ltd. All rights reserved.

Use of nuclear receptor luciferase-based bioassays to detect endocrine active chemicals in a biosolids-biochar amended soil.

PubMed

Anderson, Carolyn G; Joshi, Geetika; Bair, Daniel A; Oriol, Charlotte; He, Guochun; Parikh, Sanjai J; Denison, Michael S; Scow, Kate M

2017-08-01

Biosolids are a potentially valuable source of carbon and nutrients for agricultural soils; however, potential unintended impacts on human health and the environment must be considered. Virtually all biosolids contain trace amounts endocrine-disrupting chemicals derived from human use of pharmaceuticals and personal care products (PPCPs). One potential way to reduce the bioavailability of PPCPs is to co-apply biosolids with biochar to soil, because biochar's chemical (e.g., aromaticity) and physical properties (e.g., surface area) give it a high affinity to bind many organic chemicals in the environment. We developed a soil-specific extraction method and utilized a luciferase-based bioassay (CALUX) to detect endocrine active chemicals in a biosolids-biochar co-amendment soil greenhouse study. Both biochar (walnut shell, 900 °C) and biosolids had positive impacts on carrot and lettuce biomass accumulation over our study period. However, the walnut shell biochar stimulated aryl hydrocarbon receptor activity, suggesting the presence of potential endocrine active chemicals in the biochar. Since the biochar rate tested (100 t ha -1 ) is above the average agronomic rate (10-20 t ha -1 ), endocrine effects would not be expected in most environmental applications. The effect of high temperature biochars on endocrine system pathways must be explored further, using both quantitative analytical tools to identify potential endocrine active chemicals and highly sensitive bioanalytical assays such as CALUX to measure the resulting biological activity of such compounds. Copyright © 2017 Elsevier Ltd. All rights reserved.

Incorporating ToxCast and Tox21 Datasets to Rank Biological Activity of Chemicals at Superfund Sites in North Carolina

PubMed Central

Tilley, Sloane K.; Reif, David M.; Fry, Rebecca C.

2017-01-01

Background The Superfund program of the Environmental Protection Agency (EPA) was established in 1980 to address public health concerns posed by toxic substances released into the environment in the United States. Forty-two of the 1328 hazardous waste sites that remain on the Superfund National Priority List are located in the state of North Carolina. Methods We set out to develop a database that contained information on both the prevalence and biological activity of chemicals present at Superfund sites in North Carolina. A chemical characterization tool, the Toxicological Priority Index (ToxPi), was used to rank the biological activity of these chemicals based on their predicted bioavailability, documented associations with biological pathways, and activity in in vitro assays of the ToxCast and Tox21 programs. Results The ten most prevalent chemicals found at North Carolina Superfund sites were chromium, trichloroethene, lead, tetrachloroethene, arsenic, benzene, manganese, 1,2-dichloroethane, nickel, and barium. For all chemicals found at North Carolina Superfund sites, ToxPi analysis was used to rank their biological activity. Through this data integration, residual pesticides and organic solvents were identified to be some of the most highly-ranking predicted bioactive chemicals. This study provides a novel methodology for creating state or regional databases of Superfund sites. Conclusions These data represent a novel integrated profile of the most prevalent chemicals at North Carolina Superfund sites. This information, and the associated methodology, is useful to toxicologists, risk assessors, and the communities living in close proximity to these sites. PMID:28153528

Integrative Approaches for Predicting in vivo Effects of Chemicals from their Structural Descriptors and the Results of Short-term Biological Assays

PubMed Central

Low, Yen S.; Sedykh, Alexander; Rusyn, Ivan; Tropsha, Alexander

2017-01-01

Cheminformatics approaches such as Quantitative Structure Activity Relationship (QSAR) modeling have been used traditionally for predicting chemical toxicity. In recent years, high throughput biological assays have been increasingly employed to elucidate mechanisms of chemical toxicity and predict toxic effects of chemicals in vivo. The data generated in such assays can be considered as biological descriptors of chemicals that can be combined with molecular descriptors and employed in QSAR modeling to improve the accuracy of toxicity prediction. In this review, we discuss several approaches for integrating chemical and biological data for predicting biological effects of chemicals in vivo and compare their performance across several data sets. We conclude that while no method consistently shows superior performance, the integrative approaches rank consistently among the best yet offer enriched interpretation of models over those built with either chemical or biological data alone. We discuss the outlook for such interdisciplinary methods and offer recommendations to further improve the accuracy and interpretability of computational models that predict chemical toxicity. PMID:24805064

Unique battery with a multi-functional, physicochemically active membrane separator/electrolyte-electrode monolith and a method making the same

DOEpatents

Gerald, II, Rex E; Ruscic, Katarina J; Sears, Devin N; Smith, Luis J; Klinger, Robert J; Rathke, Jerome W

2013-11-26

The invention relates to a unique battery having a physicochemically active membrane separator/electrolyte-electrode monolith and method of making the same. The Applicant's invented battery employs a physicochemically active membrane separator/electrolyte-electrode that acts as a separator, electrolyte, and electrode, within the same monolithic structure. The chemical composition, physical arrangement of molecules, and physical geometry of the pores play a role in the sequestration and conduction of ions. In one preferred embodiment, ions are transported via the ion-hoping mechanism where the oxygens of the Al.sub.2O.sub.3 wall are available for positive ion coordination (i.e. Li.sup.+). This active membrane-electrode composite can be adjusted to a desired level of ion conductivity by manipulating the chemical composition and structure of the pore wall to either increase or decrease ion conduction.

Unique battery with an active membrane separator having uniform physico-chemically functionalized ion channels and a method making the same

DOEpatents

Gerald, II, Rex E.; Ruscic, Katarina J [Chicago, IL; Sears, Devin N [Spruce Grove, CA; Smith, Luis J [Natick, MA; Klingler, Robert J [Glenview, IL; Rathke, Jerome W [Homer Glen, IL

2012-02-21

The invention relates to a unique battery having an active, porous membrane and method of making the same. More specifically the invention relates to a sealed battery system having a porous, metal oxide membrane with uniform, physicochemically functionalized ion channels capable of adjustable ionic interaction. The physicochemically-active porous membrane purports dual functions: an electronic insulator (separator) and a unidirectional ion-transporter (electrolyte). The electrochemical cell membrane is activated for the transport of ions by contiguous ion coordination sites on the interior two-dimensional surfaces of the trans-membrane unidirectional pores. The membrane material is designed to have physicochemical interaction with ions. Control of the extent of the interactions between the ions and the interior pore walls of the membrane and other materials, chemicals, or structures contained within the pores provides adjustability of the ionic conductivity of the membrane.

Unique battery with a multi-functional, physicochemically active membrane separator/electrolyte-electrode monolith and a method making the same

DOEpatents

Gerald II, Rex E.; Ruscic, Katarina J.; Sears, Devin N.; Smith, Luis J.; Klingler, Robert J.; Rathke, Jerome W.

2012-07-24

The invention relates to a unique battery having a physicochemically active membrane separator/electrolyte-electrode monolith and method of making the same. The Applicant's invented battery employs a physicochemically active membrane separator/electrolyte-electrode that acts as a separator, electrolyte, and electrode, within the same monolithic structure. The chemical composition, physical arrangement of molecules, and physical geometry of the pores play a role in the sequestration and conduction of ions. In one preferred embodiment, ions are transported via the ion-hoping mechanism where the oxygens of the Al₂O₃ wall are available for positive ion coordination (i.e. Li⁺). This active membrane-electrode composite can be adjusted to a desired level of ion conductivity by manipulating the chemical composition and structure of the pore wall to either increase or decrease ion conduction.

An exposure:activity profiling method for interpreting high-throughput screening data for estrogenic activity--proof of concept.

PubMed

Becker, Richard A; Friedman, Katie Paul; Simon, Ted W; Marty, M Sue; Patlewicz, Grace; Rowlands, J Craig

2015-04-01

Rapid high throughput in vitro screening (HTS) assays are now available for characterizing dose-responses in assays that have been selected for their sensitivity in detecting estrogen-related endpoints. For example, EPA's ToxCast™ program recently released endocrine assay results for more than 1800 substances and the interagency Tox21 consortium is in the process of releasing data for approximately 10,000 chemicals. But such activity measurements alone fall short for the purposes of priority setting or screening because the relevant exposure context is not considered. Here, we extend the method of exposure:activity profiling by calculating the exposure:activity ratios (EARs) using human exposure estimates and AC50 values for a range of chemicals tested in a suite of seven estrogenic assays in ToxCast™ and Tox21. To provide additional context, relative estrogenic exposure:activity quotients (REEAQ) were derived by comparing chemical-specific EARs to the EAR of the ubiquitous dietary phytoestrogen, genistein (GEN). Although the activity of a substance in HTS-endocrine assays is not a measure of health hazard or risk, understanding how such a dose compares to human exposures provides a valuable additional metric that can be used in decision-making; substances with small EARs and REEAQs would indicate low priority for further endocrine screening or testing. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

Study of novel mechano-chemical activation process of red mud to optimize nitrate removal from water.

PubMed

Alighardashi, A; Gharibi, H R; Raygan, Sh; Akbarzadeh, A

2016-01-01

Red mud (RM) is the industrial waste of alumina production and causes serious environmental risks. In this paper, a novel activation procedure for RM (mechano-chemical processing) is proposed in order to improve the nitrate adsorption from water. High-energy milling and acidification were selected as mechanical and chemical activation methods, respectively. Synthesized samples of adsorbent were produced considering two parameters of activation: acid concentrations and acidification time in two selected milling times. Optimization of the activation process was based on nitrate removal from a stock solution. Experimental data were analyzed with two-way analysis of variance and Kruskal-Wallis methods to verify and discover the accuracy and probable errors. Best conditions (acceptable removal percentage > 75) were 17.6% w/w for acid concentrate and 19.9 minutes for acidification time in 8 hours for milling time. A direct relationship between increase in nitrate removal and increasing the acid concentration and acidification time was observed. The adsorption isotherms were studied and compared with other nitrate adsorbents. Characterization tests (X-ray fluorescence, X-ray diffraction, Fourier transform infrared spectrophotometry, dynamic light scattering, surface area analysis and scanning electron microscopy) were conducted for both raw and activated adsorbents. Results showed noticeable superiority in characteristics after activation: higher specific area and porosity, lower particle size and lower agglomeration in structure.

Fiber optic detector and method for using same for detecting chemical species

DOEpatents

Baylor, Lewis C.; Buchanan, Bruce R.

1995-01-01

An optical sensing device for uranyl and other substances, a method for making an optical sensing device and a method for chemically binding uranyl and other indicators to glass, quartz, cellulose and similar substrates. The indicator, such as arsenazo III, is immobilized on the substrate using a chemical binding process. The immobilized arsenazo III causes uranyl from a fluid sample to bind irreversibly to the substrate at its active sites, thus causing absorption of a portion of light transmitted through the substrate. Determination of the amount of light absorbed, using conventional means, yields the concentration of uranyl present in the sample fluid. The binding of uranyl on the substrate can be reversed by subsequent exposure of the substrate to a solution of 2,6-pyridinedicarboxylic acid. The chemical binding process is suitable for similarly binding other indicators, such as bromocresol green.

Genome scale enzyme–metabolite and drug–target interaction predictions using the signature molecular descriptor

DOE PAGES

Faulon, Jean-Loup; Misra, Milind; Martin, Shawn; ...

2007-11-23

Motivation: Identifying protein enzymatic or pharmacological activities are important areas of research in biology and chemistry. Biological and chemical databases are increasingly being populated with linkages between protein sequences and chemical structures. Additionally, there is now sufficient information to apply machine-learning techniques to predict interactions between chemicals and proteins at a genome scale. Current machine-learning techniques use as input either protein sequences and structures or chemical information. We propose here a method to infer protein–chemical interactions using heterogeneous input consisting of both protein sequence and chemical information. Results: Our method relies on expressing proteins and chemicals with a common cheminformaticsmore » representation. We demonstrate our approach by predicting whether proteins can catalyze reactions not present in training sets. We also predict whether a given drug can bind a target, in the absence of prior binding information for that drug and target. Lastly, such predictions cannot be made with current machine-learning techniques requiring binding information for individual reactions or individual targets.« less

Paint for detection of radiological or chemical agents

DOEpatents

Farmer, Joseph C [Tracy, CA; Brunk, James L [Martinez, CA; Day, Sumner Daniel [Danville, CA

2010-08-24

A paint that warns of radiological or chemical substances comprising a paint operatively connected to the surface, an indicator material carried by the paint that provides an indication of the radiological or chemical substances, and a thermo-activation material carried by the paint. In one embodiment, a method of warning of radiological or chemical substances comprising the steps of painting a surface with an indicator material, and monitoring the surface for indications of the radiological or chemical substances. In another embodiment, a paint is operatively connected to a vehicle and an indicator material is carried by the paint that provides an indication of the radiological or chemical substances.

Direct covalent attachment of small peptide antigens to enzyme-linked immunosorbent assay plates using radiation and carbodiimide activation.

PubMed

Dagenais, P; Desprez, B; Albert, J; Escher, E

1994-10-01

Direct adsorption of small peptide antigens to unaltered, commercially available polystyrene surfaces may be too weak to permit suitable assay by ELISA. We therefore developed a simple method for the covalent attachment of small, potentially single epitope antigens to polystyrene surfaces. Chemical activation of polystyrene plates with carbodiimide considerably improves the total and covalent attachment of radioactive octapeptides. The covalent attachment was demonstrated by washing with hot detergent. A 3.5 Mrad gamma-irradiation of plates also increases total binding, particularly in combination with chemical activation. The covalent attachment presumably occurs through formation and chemical activation of carboxylate functions on the polystyrene surface which form amide bonds with peptides. ELISA test was performed with CGRP and successive smaller CGRP fragments. Covalent attachment of C-terminal peptide fragments as detection antigens allows optimal recognition and sensitivity even for hexapeptides, while decapeptide antigens were already poorly recognized using a conventional antigen plating technique. Repetitive detergent washes and/or prolonged storage of plates with covalently bound antigens did not reduce their ELISA sensitivity. The method with storage and reutilization capacities that we present here will be useful for the development of preplated antibody screening test.

Proposing alerts for pre and pro-haptens (QSAR2016) ...

EPA Pesticide Factsheets

Predictive testing to identify and characterise substances for their skin sensitisation potential has historically been based on animal tests such as the Local Lymph Node Assay (LLNA). In recent years, regulations in the cosmetics and chemicals sectors has provided a strong impetus to develop and evaluate non-animal alternative methods. The 3 test methods that have undergone extensive development and validation are the direct peptide reactivity assay (DPRA), the KeratinoSensTM and the human Cell Line Activation Test (h-CLAT). Whilst these methods have been shown to perform relatively well in predicting LLNA results (accuracy ~ 80%), a particular concern that has been raised is their ability to predict chemicals that need to be activated to act as sensitisers (either abiotically on the skin (pre-hapten) or metabolically in the skin (pro-hapten)). This study reviewed an EURL ECVAM dataset containing 271 substances for which information was available in the LLNA and for one or more of the three non-animal test methods. The chemical structures of the substances were inspected and each assigned to a reaction mechanistic domain. Fifty-three substances were expected to require activation. Plausible reaction pathways were considered for each of the substances from which three structural alerts were hypothesised: autoxidation to hydroperoxides, aromatic ortho and para-diamino or di phenol derivatives, and aromatic meta-diamino/hydroxy derivatives. For each alert, the av

Paint removal activities in the US Navy

NASA Astrophysics Data System (ADS)

Kozol, Joseph

1993-03-01

Use of methylene chloride and phenol based chemical strippers for aircraft paint removal generates large quantities of hazardous waste and creates health and safety problems for operating personnel. This paper presents an overview of the U.S. Navy's activities in the investigation and implementation of alternate paint stripping methods which will minimize or eliminate hazardous waste and provide a safe operating environment. Alternate paint removal methods under investigation by the Navy at the present time include use of non-hazardous chemical paint removers, xenon flashlamp/CO2 pellets, lasers and plastic media. Plastic media blasting represents a mature technology in current usage for aircraft paint stripping and is being investigated for determination of its effects on Navy composite aircraft configurations.

Chemical composition and antioxidant activity of phenolic compounds and essential oils from Calamintha nepeta L.

PubMed

Khodja, Nabyla Khaled; Boulekbache, Lila; Chegdani, Fatima; Dahmani, Karima; Bennis, Faiza; Madani, Khodir

2018-05-24

Background Essential oils, infusion and decoction extracts of Calamintha nepeta L. were evaluated for their bioactive substances (polyphenols and essential oils) and antioxidant activities. Methods The amounts of phenolic compounds were determined by colorimetric assays and identified by high performance and liquid chromatography coupled with ultraviolet detector (HPLC-UV) method. The chemical composition of essential oils was determined by gas-chromatography coupled with mass spectrometry (GC/MS) method. For the evaluation of the antioxidant activity of essential oils and extracts, two different assays (reducing power and DPPH radical scavenging activity) were used. Results Infusion extract presented the highest phenolic content, followed by the decoction one, while the lowest amount was observed in essential oils. The amount of flavonoids of the decocted extract was higher than that of the infused one. The phenolic profile of C. nepeta infusion and decoction extracts revealed the presence of 28 and 13 peaks, respectively. Four phenolics compounds were identified in infusion (gallic acid (GA), rosmarinic acid (RA), caffeine (C) and caffeic acid (CA)) and two were identified in decoction (GA and RA). The chemical composition of essential oils revealed the presence of 29 compounds, accounting for the 99.7% of the total oils. Major compounds of essential oil (EO) were trans-menthone (50.06%) and pulegone (33.46%). Infusion and decoction extracts revealed an interesting antioxidant activity which correlates positively with their total phenolic contents. Conclusions These results showed that Calamintha nepeta could be considered as a valuable source of phenolics and essential oils with potent antioxidant activity.

Development and validation of NIR-chemometric methods for chemical and pharmaceutical characterization of meloxicam tablets.

PubMed

Tomuta, Ioan; Iovanov, Rares; Bodoki, Ede; Vonica, Loredana

2014-04-01

Near-Infrared (NIR) spectroscopy is an important component of a Process Analytical Technology (PAT) toolbox and is a key technology for enabling the rapid analysis of pharmaceutical tablets. The aim of this research work was to develop and validate NIR-chemometric methods not only for the determination of active pharmaceutical ingredients content but also pharmaceutical properties (crushing strength, disintegration time) of meloxicam tablets. The development of the method for active content assay was performed on samples corresponding to 80%, 90%, 100%, 110% and 120% of meloxicam content and the development of the methods for pharmaceutical characterization was performed on samples prepared at seven different compression forces (ranging from 7 to 45 kN) using NIR transmission spectra of intact tablets and PLS as a regression method. The results show that the developed methods have good trueness, precision and accuracy and are appropriate for direct active content assay in tablets (ranging from 12 to 18 mg/tablet) and also for predicting crushing strength and disintegration time of intact meloxicam tablets. The comparative data show that the proposed methods are in good agreement with the reference methods currently used for the characterization of meloxicam tablets (HPLC-UV methods for the assay and European Pharmacopeia methods for determining the crushing strength and disintegration time). The results show the possibility to predict both chemical properties (active content) and physical/pharmaceutical properties (crushing strength and disintegration time) directly, without any sample preparation, from the same NIR transmission spectrum of meloxicam tablets.

Biosensor discovery of thyroxine transport disrupting chemicals

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

Marchesini, Gerardo R.; Meimaridou, Anastasia; Haasnoot, Willem

2008-10-01

Ubiquitous chemicals may interfere with the thyroid system that is essential in the development and physiology of vertebrates. We applied a surface plasmon resonance (SPR) biosensor-based screening method for the fast screening of chemicals with thyroxine (T4) transport disrupting activity. Two inhibition assays using the main thyroid hormone transport proteins, T4 binding globulin (TBG) and transthyretin (TTR), in combination with a T4-coated biosensor chip were optimized and automated for screening chemical libraries. The transport protein-based biosensor assays were rapid, high throughput and bioeffect-related. A library of 62 chemicals including the natural hormones, polychlorinated biphenyls (PCBs), polybrominated diphenylethers (PBDEs) and metabolites,more » halogenated bisphenol A (BPA), halogenated phenols, pharmaceuticals, pesticides and other potential environmentally relevant chemicals was tested with the two assays. We discovered ten new active compounds with moderate to high affinity for TBG with the TBG assay. Strikingly, the most potent binding was observed with hydroxylated metabolites of the brominated diphenyl ethers (BDEs) BDE 47, BDE 49 and BDE 99, that are commonly found in human plasma. The TTR assay confirmed the activity of previously identified hydroxylated metabolites of PCBs and PBDEs, halogenated BPA and genistein. These results show that the hydroxylated metabolites of the ubiquitous PBDEs not only target the T4 transport at the TTR level, but also, and to a great extent, at the TBG level where most of the T4 in humans is circulating. The optimized SPR biosensor-based transport protein assay is a suitable method for high throughput screening of large libraries for potential thyroid hormone disrupting compounds.« less

A Novel Two-Step Hierarchial Quantitative Structure-Activity Relationship Modeling Workflow for Predicting Acute Toxicity of Chemicals in Rodents

EPA Science Inventory

Background: Accurate prediction of in vivo toxicity from in vitro testing is a challenging problem. Large public–private consortia have been formed with the goal of improving chemical safety assessment by the means of high-throughput screening. Methods and results: A database co...

Understanding Chemical Reaction Kinetics and Equilibrium with Interlocking Building Blocks

ERIC Educational Resources Information Center

Cloonan, Carrie A.; Nichol, Carolyn A.; Hutchinson, John S.

2011-01-01

Chemical reaction kinetics and equilibrium are essential core concepts of chemistry but are challenging topics for many students, both at the high school and undergraduate university level. Visualization at the molecular level is valuable to aid understanding of reaction kinetics and equilibrium. This activity provides a discovery-based method to…

Selection of appropriate training and validation set chemicals for modelling dermal permeability by U-optimal design.

PubMed

Xu, G; Hughes-Oliver, J M; Brooks, J D; Yeatts, J L; Baynes, R E

2013-01-01

Quantitative structure-activity relationship (QSAR) models are being used increasingly in skin permeation studies. The main idea of QSAR modelling is to quantify the relationship between biological activities and chemical properties, and thus to predict the activity of chemical solutes. As a key step, the selection of a representative and structurally diverse training set is critical to the prediction power of a QSAR model. Early QSAR models selected training sets in a subjective way and solutes in the training set were relatively homogenous. More recently, statistical methods such as D-optimal design or space-filling design have been applied but such methods are not always ideal. This paper describes a comprehensive procedure to select training sets from a large candidate set of 4534 solutes. A newly proposed 'Baynes' rule', which is a modification of Lipinski's 'rule of five', was used to screen out solutes that were not qualified for the study. U-optimality was used as the selection criterion. A principal component analysis showed that the selected training set was representative of the chemical space. Gas chromatograph amenability was verified. A model built using the training set was shown to have greater predictive power than a model built using a previous dataset [1].

Use of bioassays for testing soils and/or sediments contaminated by mining activities

NASA Astrophysics Data System (ADS)

Pérez-Sirvent, C.; Martínez-Sánchez, M. J.; García-Lorenzo, M. L.; Molina, J.

2009-04-01

Ecotoxicity tests measure the bioavailability of the contaminants and the effects of the chemically not measured toxic compounds on the members of the soil community. Therefore, ecotoxicological testing may be a useful approach for assessing the toxicity as a complement to chemical analysis. They are solid phase tests based on terrestrial methods and tests performed on water extracts using aquatic test protocols. The extent and degree of heavy metal contamination around mines may vary depending on geochemical characteristics, the mineralization of tailings, physico-chemical conditions and the processes used to extract metals. Portman Bay was subject to mining from the time of the Roman Empire to 1991 when the activity ceased. Since 1957, the wastes from mining operations were discharged directly into the sea. These wastes mainly consisted of clay, quartz, siderite, magnetite, remains of sphalerite, pyrite and galena and residues of the chemical reagents used in floatation. In our study two methods of environmental toxicological tests were compared and applied to sediments of the Portman Bay (SE, Spain): the standardized toxicological test based on inhibition of luminescence employing Microtox

Method of making electrodes for electrochemical cell

DOEpatents

Kaun, Thomas D.; Kilsdonk, Dennis J.

1983-01-01

A method of making an electrode for an electrochemical cell in which particulate electrode-active material is mixed with a liquid organic carrier chemically inert with respect to the electrode-active material, mixing the liquid carrier to form an extrudable slurry. The liquid carrier is present in an amount of from about 10 to about 50 percent by volume of the slurry, and then the carrier is removed from the slurry leaving the electrode-active material.

STUDIES ON THE CHEMICAL NATURE OF THE SUBSTANCE INDUCING TRANSFORMATION OF PNEUMOCOCCAL TYPES

PubMed Central

Avery, Oswald T.; MacLeod, Colin M.; McCarty, Maclyn

1944-01-01

1. From Type III pneumococci a biologically active fraction has been isolated in highly purified form which in exceedingly minute amounts is capable under appropriate cultural conditions of inducing the transformation of unencapsulated R variants of Pneumococcus Type II into fully encapsulated cells of the same specific type as that of the heat-killed microorganisms from which the inducing material was recovered. 2. Methods for the isolation and purification of the active transforming material are described. 3. The data obtained by chemical, enzymatic, and serological analyses together with the results of preliminary studies by electrophoresis, ultracentrifugation, and ultraviolet spectroscopy indicate that, within the limits of the methods, the active fraction contains no demonstrable protein, unbound lipid, or serologically reactive polysaccharide and consists principally, if not solely, of a highly polymerized, viscous form of desoxyribonucleic acid. 4. Evidence is presented that the chemically induced alterations in cellular structure and function are predictable, type-specific, and transmissible in series. The various hypotheses that have been advanced concerning the nature of these changes are reviewed. PMID:19871359

Surface engineering on CeO2 nanorods by chemical redox etching and their enhanced catalytic activity for CO oxidation

NASA Astrophysics Data System (ADS)

Gao, Wei; Zhang, Zhiyun; Li, Jing; Ma, Yuanyuan; Qu, Yongquan

2015-07-01

Controllable surface properties of nanocerias are desired for various catalytic processes. There is a lack of efficient approaches to adjust the surface properties of ceria to date. Herein, a redox chemical etching method was developed to controllably engineer the surface properties of ceria nanorods. Ascorbic acid and hydrogen peroxide were used to perform the redox chemical etching process, resulting in a rough surface and/or pores on the surface of ceria nanorods. Increasing the etching cycles induced a steady increase of the specific surface area, oxygen vacancies and surface Ce3+ fractions. As a result, the etched nanorods delivered enhanced catalytic activity for CO oxidation, compared to the non-etched ceria nanorods. Our method provides a novel and facile approach to continuously adjust the surface properties of ceria for practical applications.Controllable surface properties of nanocerias are desired for various catalytic processes. There is a lack of efficient approaches to adjust the surface properties of ceria to date. Herein, a redox chemical etching method was developed to controllably engineer the surface properties of ceria nanorods. Ascorbic acid and hydrogen peroxide were used to perform the redox chemical etching process, resulting in a rough surface and/or pores on the surface of ceria nanorods. Increasing the etching cycles induced a steady increase of the specific surface area, oxygen vacancies and surface Ce3+ fractions. As a result, the etched nanorods delivered enhanced catalytic activity for CO oxidation, compared to the non-etched ceria nanorods. Our method provides a novel and facile approach to continuously adjust the surface properties of ceria for practical applications. Electronic supplementary information (ESI) available: Diameter distributions of as-prepared and etched samples, optical images, specific catalytic data of CO oxidation and comparison of CO oxidation. See DOI: 10.1039/c5nr01846c

Chemical modification, antioxidant and α-amylase inhibitory activities of corn silk polysaccharides.

PubMed

Chen, Shuhan; Chen, Haixia; Tian, Jingge; Wang, Yanwei; Xing, Lisha; Wang, Jia

2013-10-15

Water-soluble corn silk polysaccharides (CSPS) were chemically modified to obtain their sulfated, acetylated and carboxymethylated derivatives. Chemical characterization and bioactivities of CSPS and its derivatives were comparatively investigated by chemical methods, gas chromatography, gel filtration chromatography, scanning electron microscope, infrared spectroscopy and circular dichroism spectroscopy, scavenging DPPH free radical assay, scavenging hydroxyl radical assay, ferric reducing power assay, lipid peroxidation inhibition assay and α-amylase activity inhibitory assay, respectively. Among the three derivatives, carboxylmethylated polysaccharide (C-CSPS) demonstrated higher solubility, narrower molecular weight distribution, lower intrinsic viscosity, a hyperbranched conformation, significantly higher antioxidant and α-amylase inhibitory abilities compared with the native polysaccharide and other derivatives. C-CSPS might be used as a novel nutraceutical agent for human consumption. Copyright © 2013 Elsevier Ltd. All rights reserved.

Method and apparatus for enhanced detection of toxic agents

DOEpatents

Greenbaum, Elias [Knoxville, TN; Rodriguez, Jr., Miguel; Wu, Jie Jayne [Knoxville, TN; Qi, Hairong [Knoxville, TN

2012-06-12

A water quality analyzer for real-time detection according to the invention comprises a biased AC electro-osmosis (ACEO) cell for receiving a fluid to be analyzed having a plurality photosynthetic organisms therein, and concentrating the plurality photosynthetic organisms into at least one concentrated region. A photodetector is provided for obtaining a measured photosynthetic activity of the plurality of photosynthetic organisms in the concentrated region, wherein chemical, biological or radiological agents reduce a nominal photosynthetic activity of the photosynthetic organisms. An electronics package analyzes the measured photosynthetic activity to indicate a presence of the chemical, biological or radiological agents in the fluid.

An analysis of the influence of production conditions on the development of the microporous structure of the activated carbon fibres using the LBET method

NASA Astrophysics Data System (ADS)

Kwiatkowski, Mirosław

2017-12-01

The paper presents the results of the research on the application of the new analytical models of multilayer adsorption on heterogeneous surfaces with the unique fast multivariant identification procedure, together called LBET method, as a tool for analysing the microporous structure of the activated carbon fibres obtained from polyacrylonitrile by chemical activation using potassium and sodium hydroxides. The novel LBET method was employed particularly to evaluate the impact of the used activator and the hydroxide to polyacrylonitrile ratio on the obtained microporous structure of the activated carbon fibres.

Planetary Quarantine Activities

NASA Technical Reports Server (NTRS)

1972-01-01

The activities of the Planetary Quarantine Department at Sandia Laboratories during the period April 1965 through June 1972 are summarized. Included are the rationale, the methods, and the results of modeling and experimentation used in dry heat, radiation, thermoradiation, and chemical sterilization studies. Publications describing these activities and accounts of closely related research are also furnished.

Unconventional Pretreatment of Lignocellulose with Low-Temperature Plasma.

PubMed

Vanneste, Jens; Ennaert, Thijs; Vanhulsel, Annick; Sels, Bert

2017-01-10

Lignocellulose represents a potential supply of sustainable feedstock for the production of biofuels and chemicals. There is, however, an important cost and efficiency challenge associated with the conversion of such lignocellulosics. Because its structure is complex and not prone to undergo chemical reactions very easily, chemical and mechanical pretreatments are usually necessary to be able to refine them into the compositional building blocks (carbohydrates and lignin) from which value-added platform molecules, such as glucose, ethylene glycol, 5-hydroxymethylfurfural, and levulinic acid, and biofuels, such as bioderived naphtha, kerosene, and diesel fractions, will be produced. Conventional (wet) methods are usually polluting, aggressive, and highly energy consuming, so any alternative activation procedure of the lignocellulose is highly recommended and anticipated in recent and future biomass research. Lignocellulosic plasma activation has emerged as an interesting (dry) treatment technique. In the long run, in particular, in times of fairly accessible renewable electricity, plasma may be considered as an alternative to conventional pretreatment methods, but current knowledge is too little and examples too few to guarantee that statement. This review therefore highlights recent knowledge, advancements, and shortcomings in the field of plasma treatment of cellulose and lignocellulose with regard to the (structural and chemical) effects and impact on the future of pretreatment methods. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chemical composition and antibacterial activity of methanolic extract and essential oil of Iranian Teucrium polium against some of phytobacteria.

PubMed

Purnavab, S; Ketabchi, S; Rowshan, V

2015-01-01

The antibacterial activity of essential oil and methanolic extract of Teucrium polium was determined against Pseudomonas aeruginosa, Pantoea agglomerans, Brenneria nigrifluens, Rhizobium radiobacter, Rhizobium vitis, Streptomyces scabies, Ralstonia solanacearum, Xanthomonas campestris and Pectobacterium cartovorum by disc diffusion method. Minimum inhibitory concentration and minimum bactericidal concentration were determined by using the serial dilution method. Chemical composition of essential oil and methanolic extract was determined by GC-MS and HPLC. α-Pinene (25.769%) and myrcene (12.507) were of the highest percentage in T. polium essential oil, and sinapic acid (15.553 mg/g) and eugenol (6.805 mg/g) were the major compounds in the methanolic extract. Our results indicate that both methanolic extract and essential oil did not show antibacterial activity against P. aeruginosa. Also the essential oil did not show antibacterial activity against P. cartovorum. In general, both methanolic extract and essential oil showed the same antibacterial activity against R. solanacearum, P. agglomerans, B. nigrifluens and S. scabies.

Method and apparatus for actively controlling a micro-scale flexural plate wave device

DOEpatents

Dohner, Jeffrey L.

2001-01-01

An actively controlled flexural plate wave device provides a micro-scale pump. A method of actively controlling a flexural plate wave device produces traveling waves in the device by coordinating the interaction of a magnetic field with actively controlled currents. An actively-controlled flexural plate wave device can be placed in a fluid channel and adapted for use as a micro-scale fluid pump to cool or drive micro-scale systems, for example, micro-chips, micro-electrical-mechanical devices, micro-fluid circuits, or micro-scale chemical analysis devices.

Prediction of cancer cell sensitivity to natural products based on genomic and chemical properties.

PubMed

Yue, Zhenyu; Zhang, Wenna; Lu, Yongming; Yang, Qiaoyue; Ding, Qiuying; Xia, Junfeng; Chen, Yan

2015-01-01

Natural products play a significant role in cancer chemotherapy. They are likely to provide many lead structures, which can be used as templates for the construction of novel drugs with enhanced antitumor activity. Traditional research approaches studied structure-activity relationship of natural products and obtained key structural properties, such as chemical bond or group, with the purpose of ascertaining their effect on a single cell line or a single tissue type. Here, for the first time, we develop a machine learning method to comprehensively predict natural products responses against a panel of cancer cell lines based on both the gene expression and the chemical properties of natural products. The results on two datasets, training set and independent test set, show that this proposed method yields significantly better prediction accuracy. In addition, we also demonstrate the predictive power of our proposed method by modeling the cancer cell sensitivity to two natural products, Curcumin and Resveratrol, which indicate that our method can effectively predict the response of cancer cell lines to these two natural products. Taken together, the method will facilitate the identification of natural products as cancer therapies and the development of precision medicine by linking the features of patient genomes to natural product sensitivity.

Role of direct bioautographic method for detection of antistaphylococcal activity of essential oils.

PubMed

Horváth, Györgyi; Jámbor, Noémi; Kocsis, Erika; Böszörményi, Andrea; Lemberkovics, Eva; Héthelyi, Eva; Kovács, Krisztina; Kocsis, Béla

2011-09-01

The aim of the present study was the chemical characterization of some traditionally used and therapeutically relevant essential oils (thyme, eucalyptus, cinnamon bark, clove, and tea tree) and the optimized microbiological investigation of the effect of these oils on clinical isolates of methicillin-resistant Staphylococcus aureus (MRSA) and methicillin-susceptible S. aureus (MSSA). The chemical composition of the oils was analyzed by TLC, and controlled by gas chromatography (GC) and gas chromatography/mass spectrometry (GC/MS). The antibacterial effect was investigated using a TLC-bioautographic method. Antibacterial activity of thyme, clove and cinnamon oils, as well as their main components (thymol, carvacrol, eugenol, and cinnamic aldehyde) was observed against all the bacterial strains used in this study. The essential oils of eucalyptus and tea tree showed weak activity in the bioautographic system. On the whole, the antibacterial activity of the essential oils could be related to their most abundant components, but the effect of the minor components should also be taken into consideration. Direct bioautography is more cost-effective and better in comparison with traditional microbiological laboratory methods (e.g. disc-diffusion, agar-plate technique).

QSAR modeling for predicting mutagenic toxicity of diverse chemicals for regulatory purposes.

PubMed

Basant, Nikita; Gupta, Shikha

2017-06-01

The safety assessment process of chemicals requires information on their mutagenic potential. The experimental determination of mutagenicity of a large number of chemicals is tedious and time and cost intensive, thus compelling for alternative methods. We have established local and global QSAR models for discriminating low and high mutagenic compounds and predicting their mutagenic activity in a quantitative manner in Salmonella typhimurium (TA) bacterial strains (TA98 and TA100). The decision treeboost (DTB)-based classification QSAR models discriminated among two categories with accuracies of >96% and the regression QSAR models precisely predicted the mutagenic activity of diverse chemicals yielding high correlations (R 2 ) between the experimental and model-predicted values in the respective training (>0.96) and test (>0.94) sets. The test set root mean squared error (RMSE) and mean absolute error (MAE) values emphasized the usefulness of the developed models for predicting new compounds. Relevant structural features of diverse chemicals that were responsible and influence the mutagenic activity were identified. The applicability domains of the developed models were defined. The developed models can be used as tools for screening new chemicals for their mutagenicity assessment for regulatory purpose.

Developments in hydrogenation technology for fine-chemical and pharmaceutical applications.

PubMed

Machado, R M; Heier, K R; Broekhuis, R R

2001-11-01

The continuous innovation in hydrogenation technology is testimony to its growing importance in the manufacture of specialty and fine chemicals. New developments in equipment, process intensification and catalysis represent major themes that have undergone recent advances. Developments in chiral catalysis, methods to support and fix homogeneous catalysts, novel reactor and mixing technology, high-throughput screening, supercritical processing, spectroscopic and electrochemical online process monitoring, monolithic and structured catalysts, and sonochemical activation methods illustrate the scope and breadth of evolving technology applied to hydrogenation.

Screening of the chemical composition and bioactivity of Waldheimia glabra (Decne.) Regel essential oil.

PubMed

Manzo, Alessandra; Musso, Loana; Panseri, Sara; Iriti, Marcello; Dallavalle, Sabrina; Catalano, Enrico; Scarì, Giorgio; Giorgi, Annamaria

2016-07-01

This research aimed at improving knowledge as to the chemical composition and the antibacterial and anti-cancer activities of the essential oil of Waldheimia glabra, a wild plant from the Himalayan Mountains. The results obtained by GC-MS showed that spathulenol, 9-tetradecenol, thujopsene, α-thujone, santolina alcohol and terpinen-4-ol were the main constituents of Waldheimia glabra essential oil. These results were confirmed by HS-SPME GC-MS analysis that also reported high amounts of artemisia alcohol and camphor. Disc diffusion assay suggested a mild antibacterial activity against both Escherichia coli and Staphylococcus aureus. Finally, a dose-response correlation was observed between Waldhemia glabra essential oil concentration and viability of human breast adenocarcinoma cells MDA-MB-231 and MCF-7. Together with the GC-MS method, HS-SPME GC-MS proved to be a reliable technique to characterise the chemical composition of essential oil obtained from aromatic plants. Further studies will focus on W. glabra phytochemicals and their biological activity, in order to support traditional uses of the plant. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

Nuclear and analytical methods for investigation of high quality wines

NASA Astrophysics Data System (ADS)

Tonev, D.; Geleva, E.; Grigorov, T.; Goutev, N.; Protohristov, H.; Stoyanov, Ch; Bashev, V.; Tringovska, I.; Kostova, D.

2018-05-01

Nuclear and analytical methods can help to determine the year of production – vintage and the geographical provenance of high quality wines. A complex analytical investigation of Melnik fine wines from “Artarkata” vineyards, Vinogradi village near Melnik in Southwest Bulgaria using different methods and equipment were performed. Nuclear methods, based on measured gamma-ray activity of 137Cs and specific activity of 3H can be used to determine the year of wine production. The specific activity of 137Cs was measured in wines from different vintages using Low-Background High-Resolution Gamma-Spectrometry. Tritium measurements in wine samples were carried out by using a low level liquid scintillation counting in a Packard Tri-Carb 2770 TR/SL liquid scintillation analyzer. The identification of the origin of wines using their chemical fingerprints is of great interest for wine consumers and producers. Determination of 16 chemical elements in samples from soil, wine stems, wine leaves and fine wine from the type Shiroka Melnishka, which are grown in typical Melnik vineyard was made, using Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES).

Paint removal activities in Germany

NASA Astrophysics Data System (ADS)

Holbein, R.; Arnolds-Mayer, G.

1993-03-01

To replace paint removing chemicals containing chlorinated hydrocarbons several alternative paint stripping methods have been developed or are under study in Germany: high pressure water stripping; plastic media blasting; use of alcalic and acid activated softeners; CO2 pellet blasting; and laser application.

CHARACTERIZATION OF HAZARDOUS WASTE SITES, A METHODS MANUAL. VOLUME 2. AVAILABLE SAMPLING METHODS (SECOND EDITION)

EPA Science Inventory

Investigations at hazardous waste sites and sites of chemical spills often require on-site measurements and sampling activities to assess the type and extent of contamination. This document is a compilation of sampling methods and materials suitable to address most needs that ari...

Novel enzymatic method for assaying Lp-PLA2 in serum.

PubMed

Yamaura, Saki; Sakasegawa, Shin-Ichi; Koguma, Emisa; Ueda, Shigeru; Kayamori, Yuzo; Sugimori, Daisuke; Karasawa, Ken

2018-06-01

Measurement of lipoprotein-associated phospholipase A 2 (Lp-PLA 2 ) can be used as an adjunct to traditional cardiovascular risk factors for identifying individuals at higher risk of cardiovascular events. This can be performed by quantification of the protein concentration using an ELISA platform or by measuring Lp-PLA 2 activity using platelet-activating factor (PAF) analog as substrate. Here, an enzymatic Lp-PLA 2 activity assay method using 1-O-Hexadecyl-2-acetyl-rac-glycero-3-phosphocholine (rac C 16 PAF) was developed. The newly revealed substrate specificity of lysoplasmalogen-specific phospholipase D (lysophospholipase D (LysoPLD)) was exploited. Lp-PLA 2 hydrolyzes 1-O-Hexadecyl-2-acetyl-sn-glycero-3-phosphocholine (C 16 PAF) to 1-O-Hexadecyl-2-hydroxy-sn-glycero-3-phosphocholine (LysoPAF). LysoPLD acted on LysoPAF, and the hydrolytically released choline was detected by choline oxidase. Regression analysis of Lp-PLA 2 activity measured by the enzymatic Lp-PLA 2 activity assay vs. two chemical Lp-PLA 2 activity assays, i.e. LpPLA 2 FS and PLAC® test, and ELISA, gave the following correlation coefficients: 0.990, 0.893 and 0.785, respectively (n = 30). Advantages of this enzymatic Lp-PLA 2 activity assay compared with chemical Lp-PLA 2 methods include the following; (i) only requires two reagents enabling a simple two-point linear calibration method with one calibrator (ii) no need for inhibitors of esterase-like activity in serum. Copyright © 2018 Elsevier B.V. All rights reserved.

Chemical glycosylation of cytochrome c improves physical and chemical protein stability.

PubMed

Delgado, Yamixa; Morales-Cruz, Moraima; Hernández-Román, José; Martínez, Yashira; Griebenow, Kai

2014-08-06

Cytochrome c (Cyt c) is an apoptosis-initiating protein when released into the cytoplasm of eukaryotic cells and therefore a possible cancer drug candidate. Although proteins have been increasingly important as pharmaceutical agents, their chemical and physical instability during production, storage, and delivery remains a problem. Chemical glycosylation has been devised as a method to increase protein stability and thus enhance their long-lasting bioavailability. Three different molecular weight glycans (lactose and two dextrans with 1 kD and 10 kD) were chemically coupled to surface exposed Cyt c lysine (Lys) residues using succinimidyl chemistry via amide bonds. Five neo-glycoconjugates were synthesized, Lac4-Cyt-c, Lac9-Cyt-c, Dex5(10kD)-Cyt-c, Dex8(10kD)-Cyt-c, and Dex3(1kD)-Cyt-c. Subsequently, we investigated glycoconjugate structure, activity, and stability. Circular dichroism (CD) spectra demonstrated that Cyt c glycosylation did not cause significant changes to the secondary structure, while high glycosylation levels caused some minor tertiary structure perturbations. Functionality of the Cyt c glycoconjugates was determined by performing cell-free caspase 3 and caspase 9 induction assays and by measuring the peroxidase-like pseudo enzyme activity. The glycoconjugates showed ≥94% residual enzyme activity and 86 ± 3 to 95 ± 1% relative caspase 3 activation compared to non-modified Cyt c. Caspase 9 activation by the glycoconjugates was with 92 ± 7% to 96 ± 4% within the error the same as the caspase 3 activation. There were no major changes in Cyt c activity upon glycosylation. Incubation of Dex3(1 kD)-Cyt c with mercaptoethanol caused significant loss in the tertiary structure and a drop in caspase 3 and 9 activation to only 24 ± 8% and 26 ± 6%, respectively. This demonstrates that tertiary structure intactness of Cyt c was essential for apoptosis induction. Furthermore, glycosylation protected Cyt c from detrimental effects by some stresses (i.e., elevated temperature and humidity) and from proteolytic degradation. In addition, non-modified Cyt c was more susceptible to denaturation by a water-organic solvent interface than its glycoconjugates, important for the formulation in polymers. The results demonstrate that chemical glycosylation is a potentially valuable method to increase Cyt c stability during formulation and storage and potentially during its application after administration.

Porous properties of activated carbons from waste newspaper prepared by chemical and physical activation.

PubMed

Okada, Kiyoshi; Yamamoto, Nobuo; Kameshima, Yoshikazu; Yasumori, Atsuo

2003-06-01

Activated carbons were prepared from old newspaper and paper prepared from simulated paper sludge by chemical activation using various alkali carbonates and hydroxides as activating reagents and also by physical activation using steam. In the chemical activation, the influence of oxidation, carbonization, and activation on the porous properties of the resulting activated carbons was investigated. The specific surface areas (S(BET)) of the activated carbons prepared by single-step activation (direct activation without oxidation and carbonization) were higher than those resulting from two-step activation (oxidation-activation and carbonization-activation) and three-step activation (oxidation-carbonization-activation) methods. The S(BET) values were strongly dependent on the activating reagents and the activating conditions, being >1000 m(2)/g using K(2)CO(3), Rb(2)CO(3), Cs(2)CO(3), and KOH as activating reagents but <1000 m(2)/g using Li(2)CO(3), Na(2)CO(3), and NaOH. These differences in S(BET) values are suggested to be related to the ionic radii of the alkalis used as activating reagents. The microstructures of the higher S(BET) samples show a complete loss of fiber shape but those of the lower S(BET) samples maintain the shape. In the physical activation, the porous properties of the activated carbons prepared by the single-step method were examined as a function of the production conditions such as activation temperature, activation time, steam concentration, and flow rate of the carrier gas. The maximum S(BET) and total pore volume (V(P)) were 1086 m(2)/g and 1.01 ml/g, obtained by activation at 850 degrees C for 2 h, flowing 20 mol% of steam in nitrogen gas at 0.5 l/min. A correlation was found between S(BET) and the yield of the product, the maximum S(BET) value corresponding to a product yield of about 10%. This result is suggested to result from competition between pore formation and surface erosion. Compared with chemically activated carbons using K(2)CO(3), the porous properties of the physically activated carbons have lower S(BET) and V(P) values because of the smaller size and lower volume of their micropores. On the other hand, they retain the original fiber shape and the paper sheet morphology after activation.

Aerial vehicle with paint for detection of radiological and chemical warfare agents

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

Farmer, Joseph C.; Brunk, James L.; Day, S. Daniel

A paint that warns of radiological or chemical substances comprising a paint operatively connected to the surface, an indicator material carried by the paint that provides an indication of the radiological or chemical substances, and a thermo-activation material carried by the paint. In one embodiment, a method of warning of radiological or chemical substances comprising the steps of painting a surface with an indicator material, and monitoring the surface for indications of the radiological or chemical substances. In another embodiment, a paint is operatively connected to a vehicle and an indicator material is carried by the paint that provides anmore » indication of the radiological or chemical substances.« less

Expanding the Bioactive Chemical Space of Anthrabenzoxocinones through Engineering the Highly Promiscuous Biosynthetic Modification Steps.

PubMed

Mei, Xianyi; Yan, Xiaoli; Zhang, Hui; Yu, Mingjia; Shen, Guangqing; Zhou, Linjun; Deng, Zixin; Lei, Chun; Qu, Xudong

2018-01-19

Anthrabenzoxocinones (ABXs) including (-)-ABXs and (+)-ABXs are a group of bacterial FabF-specific inhibitors with potent antimicrobial activity of resistant strains. Optimization of their chemical structures is a promising method to develop potent antibiotics. Through biosynthetic investigation, we herein identified and characterized two highly promiscuous enzymes involved in the (-)-ABX structural modification. The promiscuous halogenase and methyltransferase can respectively introduce halogen-modifications into various positions of the ABX scaffolds and methylation to highly diverse substrates. Manipulation of their activity in both of the (-)-ABXs and (+)-ABXs biosyntheses led to the generation of 14 novel ABX analogues of both enantiomers. Bioactivity assessment revealed that a few of the analogues showed significantly improved antimicrobial activity, with the C3-hydroxyl and chlorine substitutions critical for their activity. This study enormously expands the bioactive chemical space of the ABX family and FabF-specific inhibitors. The disclosed broad-selective biosynthetic machineries and structure-activity relationship provide a solid basis for further generation of potent antimicrobial agents.

Unlocking the Sporicidal Potential of Ethanol: Induced Sporicidal Activity of Ethanol against Clostridium difficile and Bacillus Spores under Altered Physical and Chemical Conditions

PubMed Central

Nerandzic, Michelle M.; Sunkesula, Venkata C. K.; C., Thriveen Sankar; Setlow, Peter; Donskey, Curtis J.

2015-01-01

Background Due to their efficacy and convenience, alcohol-based hand sanitizers have been widely adopted as the primary method of hand hygiene in healthcare settings. However, alcohols lack activity against bacterial spores produced by pathogens such as Clostridium difficile and Bacillus anthracis. We hypothesized that sporicidal activity could be induced in alcohols through alteration of physical or chemical conditions that have been shown to degrade or allow penetration of spore coats. Principal Findings Acidification, alkalinization, and heating of ethanol induced rapid sporicidal activity against C. difficile, and to a lesser extent Bacillus thuringiensis and Bacillus subtilis. The sporicidal activity of acidified ethanol was enhanced by increasing ionic strength and mild elevations in temperature. On skin, sporicidal ethanol formulations were as effective as soap and water hand washing in reducing levels of C. difficile spores. Conclusions These findings demonstrate that novel ethanol-based sporicidal hand hygiene formulations can be developed through alteration of physical and chemical conditions. PMID:26177038

40 CFR 63.8105 - What definitions apply to this subpart?

Code of Federal Regulations, 2010 CFR

2010-07-01

... component is synthesized by chemical reaction or separation activity and then transferred to another vessel... using an engineering assessment as discussed in § 63.1257(d)(2)(ii), test data using Method 18 of 40 CFR... individual unit of equipment used for the purpose of recovering chemicals for fuel value (i.e., net positive...

Modeling Biotransformation Using In Vitro Data on Parent-Metabolite Pairs within the ToxCast Phase I Chemical Set

EPA Science Inventory

A major focus in toxicology research is the development of new in vitro methods to predict in vivo chemical toxicity. Within the EPA ToxCast program, a broad range of in vitro biochemical and cellular assays have been deployed to profile the biological activity of 320 Phase I che...

PEROXISOME-PROLIFERATOR ACTIVATED RECEPTORS AS A MACROMOLECULAR TARGET FOR CHEMICAL TOXICITY: MODELS OF THE INTERACTIONS OF PPARS WITH PERFLUORINATED ORGANIC COMPOUNDS-S

EPA Science Inventory

Many toxicological processes may be studied using the same paradigms as used in this study. As a result, methods applied here may have a far reaching effect for evaluating the risk of this and other classes of chemicals and other macromolecular targets.

A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

ERIC Educational Resources Information Center

Vargas, Francisco M.

2014-01-01

The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

Crossed Molecular Beam Studies and Dynamics of Decomposition of Chemically Activated Radicals

DOE R&D Accomplishments Database

Lee, Y. T.

1973-09-01

The power of the crossed molecular beams method in the investigation of the dynamics of chemical reactions lies mainly in the direct observation of the consequences of single collisions of well controlled reactant molecules. The primary experimental observations which provide information on reaction dynamics are the measurements of angular and velocity distributions of reaction products.

Chemical Structure-Biological Activity Models for Pharmacophores’ 3D-Interactions

PubMed Central

Putz, Mihai V.; Duda-Seiman, Corina; Duda-Seiman, Daniel; Putz, Ana-Maria; Alexandrescu, Iulia; Mernea, Maria; Avram, Speranta

2016-01-01

Within medicinal chemistry nowadays, the so-called pharmaco-dynamics seeks for qualitative (for understanding) and quantitative (for predicting) mechanisms/models by which given chemical structure or series of congeners actively act on biological sites either by focused interaction/therapy or by diffuse/hazardous influence. To this aim, the present review exposes three of the fertile directions in approaching the biological activity by chemical structural causes: the special computing trace of the algebraic structure-activity relationship (SPECTRAL-SAR) offering the full analytical counterpart for multi-variate computational regression, the minimal topological difference (MTD) as the revived precursor for comparative molecular field analyses (CoMFA) and comparative molecular similarity indices analysis (CoMSIA); all of these methods and algorithms were presented, discussed and exemplified on relevant chemical medicinal systems as proton pump inhibitors belonging to the 4-indolyl,2-guanidinothiazole class of derivatives blocking the acid secretion from parietal cells in the stomach, the 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)thymine congeners’ (HEPT ligands) antiviral activity against Human Immunodeficiency Virus of first type (HIV-1) and new pharmacophores in treating severe genetic disorders (like depression and psychosis), respectively, all involving 3D pharmacophore interactions. PMID:27399692

Evaluation of different drying temperatures on physico-chemical and antioxidant properties of water-soluble tomato powders and on their use in pork patties.

PubMed

Kim, Hyeong Sang; Chin, Koo Bok

2016-02-01

Tomato and tomato products provide various antioxidant activities, which could be changed by the processing method. This study was performed to evaluate the antioxidant activity of water-soluble tomato powder (WSTP) as affected by different oven temperatures (60, 80 and 100°C), and to evaluate the physico-chemical properties and antioxidative activities of pork patties containing these powders. The contents of total phenolic compounds of WSTP ranged from 22.2 to 69.6 g kg(-1) dry matter. The antioxidant activities increased significantly with increasing drying temperatures (P < 0.05). The physico-chemical properties of pork patties containing tomato powders were also evaluated. WSTP at 100°C showed the highest redness value compared to those dried at 60 and 80°C. Lipid oxidation of pork patties was retarded by 7 days with the addition of WSTP. In particular, pork patties containing WSTP showed antimicrobial activity at 14 days of refrigerated storage, regardless of drying temperatures. WSTP, especially prepared at 100°C, could be used as a natural antioxidant and antimicrobial agent in meat products. © 2015 Society of Chemical Industry.

Chemical features of Ganoderma polysaccharides with antioxidant, antitumor and antimicrobial activities.

PubMed

Ferreira, Isabel C F R; Heleno, Sandrina A; Reis, Filipa S; Stojkovic, Dejan; Queiroz, Maria João R P; Vasconcelos, M Helena; Sokovic, Marina

2015-06-01

Ganoderma genus comprises one of the most commonly studied species worldwide, Ganoderma lucidum. However, other Ganoderma species have been also reported as important sources of bioactive compounds. Polysaccharides are important contributors to the medicinal properties reported for Ganoderma species, as demonstrated by the numerous publications, including reviews, on this matter. Yet, what are the chemical features of Ganoderma polysaccharides that have bioactivity? In the present manuscript, the chemical features of Ganoderma polysaccharides with reported antioxidant, antitumor and antimicrobial activities (the most studied worldwide) are analyzed in detail. The composition of sugars (homo- versus hetero-glucans and other polysaccharides), type of glycosidic linkages, branching patterns, and linkage to proteins are discussed. Methods for extraction, isolation and identification are evaluated and, finally, the bioactivity of polysaccharidic extracts and purified compounds are discussed. The integration of data allows deduction of structure-activity relationships and gives clues to the chemical aspects involved in Ganoderma bioactivity. Copyright © 2014 Elsevier Ltd. All rights reserved.

Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances.

PubMed Central

Cronin, Mark T D; Walker, John D; Jaworska, Joanna S; Comber, Michael H I; Watts, Christopher D; Worth, Andrew P

2003-01-01

This article is a review of the use, by regulatory agencies and authorities, of quantitative structure-activity relationships (QSARs) to predict ecologic effects and environmental fate of chemicals. For many years, the U.S. Environmental Protection Agency has been the most prominent regulatory agency using QSARs to predict the ecologic effects and environmental fate of chemicals. However, as increasing numbers of standard QSAR methods are developed and validated to predict ecologic effects and environmental fate of chemicals, it is anticipated that more regulatory agencies and authorities will find them to be acceptable alternatives to chemical testing. PMID:12896861

Modeling chemical reactions for drug design.

PubMed

Gasteiger, Johann

2007-01-01

Chemical reactions are involved at many stages of the drug design process. This starts with the analysis of biochemical pathways that are controlled by enzymes that might be downregulated in certain diseases. In the lead discovery and lead optimization process compounds have to be synthesized in order to test them for their biological activity. And finally, the metabolism of a drug has to be established. A better understanding of chemical reactions could strongly help in making the drug design process more efficient. We have developed methods for quantifying the concepts an organic chemist is using in rationalizing reaction mechanisms. These methods allow a comprehensive modeling of chemical reactivity and thus are applicable to a wide variety of chemical reactions, from gas phase reactions to biochemical pathways. They are empirical in nature and therefore allow the rapid processing of large sets of structures and reactions. We will show here how methods have been developed for the prediction of acidity values and of the regioselectivity in organic reactions, for designing the synthesis of organic molecules and of combinatorial libraries, and for furthering our understanding of enzyme-catalyzed reactions and of the metabolism of drugs.

Alternative Derivations of the Statistical Mechanical Distribution Laws

PubMed Central

Wall, Frederick T.

1971-01-01

A new approach is presented for the derivation of statistical mechanical distribution laws. The derivations are accomplished by minimizing the Helmholtz free energy under constant temperature and volume, instead of maximizing the entropy under constant energy and volume. An alternative method involves stipulating equality of chemical potential, or equality of activity, for particles in different energy levels. This approach leads to a general statement of distribution laws applicable to all systems for which thermodynamic probabilities can be written. The methods also avoid use of the calculus of variations, Lagrangian multipliers, and Stirling's approximation for the factorial. The results are applied specifically to Boltzmann, Fermi-Dirac, and Bose-Einstein statistics. The special significance of chemical potential and activity is discussed for microscopic systems. PMID:16578712

Alternative derivations of the statistical mechanical distribution laws.

PubMed

Wall, F T

1971-08-01

A new approach is presented for the derivation of statistical mechanical distribution laws. The derivations are accomplished by minimizing the Helmholtz free energy under constant temperature and volume, instead of maximizing the entropy under constant energy and volume. An alternative method involves stipulating equality of chemical potential, or equality of activity, for particles in different energy levels. This approach leads to a general statement of distribution laws applicable to all systems for which thermodynamic probabilities can be written. The methods also avoid use of the calculus of variations, Lagrangian multipliers, and Stirling's approximation for the factorial. The results are applied specifically to Boltzmann, Fermi-Dirac, and Bose-Einstein statistics. The special significance of chemical potential and activity is discussed for microscopic systems.

Grape stalks biomass as raw material for activated carbon production: synthesis, characterization and adsorption ability

NASA Astrophysics Data System (ADS)

Hashemi Shahraki, Zahra; Sharififard, Hakimeh; Lashanizadegan, Asghar

2018-05-01

In order to produce activated carbon from grape stalks, this biomass was activated chemically with KOH. Identification methods including FTIR, BET, SEM, Boehm titration and pHzpc measurement were applied to characterize the produced carbon. The adsorption ability of produced activated carbon toward cadmium removal from aqueous solution was evaluated by using Central Composite Design methodology and the effects of process parameters were analysed, as well as, the optimum processing conditions were determined using statistical methods. In order to characterize the equilibrium behaviour of adsorption process, the equilibrium data were analysed by Langmuir, Freundlich, and R-D isotherm models. Results indicated that the adsorption process is a monolayer process and the adsorption capacity of prepared activated carbon was 140.84 mg L‑1. Analysis of kinetics data showed that the pseudo-second-order and Elovich models were well fitted with the kinetics results and this suggests the domination of chemical adsorption. The regenerability results showed that the prepared activated carbon has a reasonable adsorption capacity toward cadmium after five adsorption/desorption cycles.

Current limitations and recommendations to improve testing for the environmental assessment of endocrine active substances

USGS Publications Warehouse

Coady, Katherine K.; Biever, Ronald C.; Denslow, Nancy D.; Gross, Melanie; Guiney, Patrick D.; Holbech, Henrik; Karouna-Renier, Natalie K.; Katsiadaki, Ioanna; Krueger, Hank; Levine, Steven L.; Maack, Gerd; Williams, Mike; Wolf, Jeffrey C.; Ankley, Gerald T.

2017-01-01

In the present study, existing regulatory frameworks and test systems for assessing potential endocrine active chemicals are described, and associated challenges are discussed, along with proposed approaches to address these challenges. Regulatory frameworks vary somewhat across geographies, but all basically evaluate whether a chemical possesses endocrine activity and whether this activity can result in adverse outcomes either to humans or to the environment. Current test systems include in silico, in vitro, and in vivo techniques focused on detecting potential endocrine activity, and in vivo tests that collect apical data to detect possible adverse effects. These test systems are currently designed to robustly assess endocrine activity and/or adverse effects in the estrogen, androgen, and thyroid hormone signaling pathways; however, there are some limitations of current test systems for evaluating endocrine hazard and risk. These limitations include a lack of certainty regarding: 1) adequately sensitive species and life stages; 2) mechanistic endpoints that are diagnostic for endocrine pathways of concern; and 3) the linkage between mechanistic responses and apical, adverse outcomes. Furthermore, some existing test methods are resource intensive with regard to time, cost, and use of animals. However, based on recent experiences, there are opportunities to improve approaches to and guidance for existing test methods and to reduce uncertainty. For example, in vitro high-throughput screening could be used to prioritize chemicals for testing and provide insights as to the most appropriate assays for characterizing hazard and risk. Other recommendations include adding endpoints for elucidating connections between mechanistic effects and adverse outcomes, identifying potentially sensitive taxa for which test methods currently do not exist, and addressing key endocrine pathways of possible concern in addition to those associated with estrogen, androgen, and thyroid signaling. 

Review of laboratory-based terrestrial bioaccumulation assessment approaches for organic chemicals: Current status and future possibilities.

PubMed

Hoke, Robert; Huggett, Duane; Brasfield, Sandra; Brown, Becky; Embry, Michelle; Fairbrother, Anne; Kivi, Michelle; Paumen, Miriam Leon; Prosser, Ryan; Salvito, Dan; Scroggins, Rick

2016-01-01

In the last decade, interest has been renewed in approaches for the assessment of the bioaccumulation potential of chemicals, principally driven by the need to evaluate large numbers of chemicals as part of new chemical legislation, while reducing vertebrate test organism use called for in animal welfare legislation. This renewed interest has inspired research activities and advances in bioaccumulation science for neutral organic chemicals in aquatic environments. In January 2013, ILSI Health and Environmental Sciences Institute convened experts to identify the state of the science and existing shortcomings in terrestrial bioaccumulation assessment of neutral organic chemicals. Potential modifications to existing laboratory methods were identified, including areas in which new laboratory approaches or test methods could be developed to address terrestrial bioaccumulation. The utility of "non-ecotoxicity" data (e.g., mammalian laboratory data) was also discussed. The highlights of the workshop discussions are presented along with potential modifications in laboratory approaches and new test guidelines that could be used for assessing the bioaccumulation of chemicals in terrestrial organisms. © 2015 SETAC.

Use of a Battery of Chemical and Ecotoxicological Methods for the Assessment of the Efficacy of Wastewater Treatment Processes to Remove Estrogenic Potency

PubMed Central

Beresford, Nicola; Baynes, Alice; Kanda, Rakesh; Mills, Matthew R.; Arias-Salazar, Karla; Collins, Terrence J.; Jobling, Susan

2016-01-01

Endocrine Disrupting Compounds pose a substantial risk to the aquatic environment. Ethinylestradiol (EE2) and estrone (E1) have recently been included in a watch list of environmental pollutants under the European Water Framework Directive. Municipal wastewater treatment plants are major contributors to the estrogenic potency of surface waters. Much of the estrogenic potency of wastewater treatment plant (WWTP) effluents can be attributed to the discharge of steroid estrogens including estradiol (E2), EE2 and E1 due to incomplete removal of these substances at the treatment plant. An evaluation of the efficacy of wastewater treatment processes requires the quantitative determination of individual substances most often undertaken using chemical analysis methods. Most frequently used methods include Gas Chromatography-Mass Spectrometry (GCMS/MS) or Liquid Chromatography-Mass Spectrometry (LCMS/MS) using multiple reaction monitoring (MRM). Although very useful for regulatory purposes, targeted chemical analysis can only provide data on the compounds (and specific metabolites) monitored. Ecotoxicology methods additionally ensure that any by-products produced or unknown estrogenic compounds present are also assessed via measurement of their biological activity. A number of in vitro bioassays including the Yeast Estrogen Screen (YES) are available to measure the estrogenic activity of wastewater samples. Chemical analysis in conjunction with in vivo and in vitro bioassays provides a useful toolbox for assessment of the efficacy and suitability of wastewater treatment processes with respect to estrogenic endocrine disrupting compounds. This paper utilizes a battery of chemical and ecotoxicology tests to assess conventional, advanced and emerging wastewater treatment processes in laboratory and field studies. PMID:27684328

Endocrine-Disrupting Chemicals and Oil and Natural Gas Operations: Potential Environmental Contamination and Recommendations to Assess Complex Environmental Mixtures

PubMed Central

Kassotis, Christopher D.; Tillitt, Donald E.; Lin, Chung-Ho; McElroy, Jane A.; Nagel, Susan C.

2015-01-01

Background Hydraulic fracturing technologies, developed over the last 65 years, have only recently been combined with horizontal drilling to unlock oil and gas reserves previously deemed inaccessible. Although these technologies have dramatically increased domestic oil and natural gas production, they have also raised concerns for the potential contamination of local water supplies with the approximately 1,000 chemicals that are used throughout the process, including many known or suspected endocrine-disrupting chemicals. Objectives We discuss the need for an endocrine component to health assessments for drilling-dense regions in the context of hormonal and antihormonal activities for chemicals used. Methods We discuss the literature on a) surface and groundwater contamination by oil and gas extraction operations, and b) potential human exposure, particularly in the context of the total hormonal and antihormonal activities present in surface and groundwater from natural and anthropogenic sources; we also discuss initial analytical results and critical knowledge gaps. Discussion In light of the potential for environmental release of oil and gas chemicals that can disrupt hormone receptor systems, we recommend methods for assessing complex hormonally active environmental mixtures. Conclusions We describe a need for an endocrine-centric component for overall health assessments and provide information supporting the idea that using such a component will help explain reported adverse health trends as well as help develop recommendations for environmental impact assessments and monitoring programs. Citation Kassotis CD, Tillitt DE, Lin CH, McElroy JA, Nagel SC. 2016. Endocrine-disrupting chemicals and oil and natural gas operations: potential environmental contamination and recommendations to assess complex environmental mixtures. Environ Health Perspect 124:256–264; http://dx.doi.org/10.1289/ehp.1409535 PMID:26311476

Stresslets Induced by Active Swimmers.

PubMed

Lauga, Eric; Michelin, Sébastien

2016-09-30

Active particles disturb the fluid around them as force dipoles, or stresslets, which govern their collective dynamics. Unlike swimming speeds, the stresslets of active particles are rarely determined due to the lack of a suitable theoretical framework for arbitrary geometry. We propose a general method, based on the reciprocal theorem of Stokes flows, to compute stresslets as integrals of the velocities on the particle's surface, which we illustrate for spheroidal chemically active particles. Our method will allow tuning the stresslet of artificial swimmers and tailoring their collective motion in complex environments.

Chemical Composition and Antibacterial Activity of Essential Oils of Tagetes minuta (Asteraceae) against Selected Plant Pathogenic Bacteria

PubMed Central

Wagacha, John M.; Dossaji, Saifuddin F.

2016-01-01

The objective of this study was to determine the chemical composition and antibacterial activity of essential oils (EOs) of Tagetes minuta against three phytopathogenic bacteria Pseudomonas savastanoi pv. phaseolicola, Xanthomonas axonopodis pv. phaseoli, and Xanthomonas axonopodis pv. manihotis. The essential oils were extracted using steam distillation method in a modified Clevenger-type apparatus while antibacterial activity of the EOs was evaluated by disc diffusion method. Gas chromatography coupled to mass spectrometry (GC/MS) was used for analysis of the chemical profile of the EOs. Twenty compounds corresponding to 96% of the total essential oils were identified with 70% and 30% of the identified components being monoterpenes and sesquiterpenes, respectively. The essential oils of T. minuta revealed promising antibacterial activities against the test pathogens with Pseudomonas savastanoi pv. phaseolicola being the most susceptible with mean inhibition zone diameters of 41.83 and 44.83 mm after 24 and 48 hours, respectively. The minimum inhibitory concentrations and minimum bactericidal concentrations of the EOs on the test bacteria were in the ranges of 24–48 mg/mL and 95–190 mg/mL, respectively. These findings provide a scientific basis for the use of T. minuta essential oils as a botanical pesticide for management of phytopathogenic bacteria. PMID:27721831

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

PubMed Central

Mansouri, Kamel; Abdelaziz, Ahmed; Rybacka, Aleksandra; Roncaglioni, Alessandra; Tropsha, Alexander; Varnek, Alexandre; Zakharov, Alexey; Worth, Andrew; Richard, Ann M.; Grulke, Christopher M.; Trisciuzzi, Daniela; Fourches, Denis; Horvath, Dragos; Benfenati, Emilio; Muratov, Eugene; Wedebye, Eva Bay; Grisoni, Francesca; Mangiatordi, Giuseppe F.; Incisivo, Giuseppina M.; Hong, Huixiao; Ng, Hui W.; Tetko, Igor V.; Balabin, Ilya; Kancherla, Jayaram; Shen, Jie; Burton, Julien; Nicklaus, Marc; Cassotti, Matteo; Nikolov, Nikolai G.; Nicolotti, Orazio; Andersson, Patrik L.; Zang, Qingda; Politi, Regina; Beger, Richard D.; Todeschini, Roberto; Huang, Ruili; Farag, Sherif; Rosenberg, Sine A.; Slavov, Svetoslav; Hu, Xin; Judson, Richard S.

2016-01-01

Background: Humans are exposed to thousands of man-made chemicals in the environment. Some chemicals mimic natural endocrine hormones and, thus, have the potential to be endocrine disruptors. Most of these chemicals have never been tested for their ability to interact with the estrogen receptor (ER). Risk assessors need tools to prioritize chemicals for evaluation in costly in vivo tests, for instance, within the U.S. EPA Endocrine Disruptor Screening Program. Objectives: We describe a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity Prediction Project) and demonstrate the efficacy of using predictive computational models trained on high-throughput screening data to evaluate thousands of chemicals for ER-related activity and prioritize them for further testing. Methods: CERAPP combined multiple models developed in collaboration with 17 groups in the United States and Europe to predict ER activity of a common set of 32,464 chemical structures. Quantitative structure–activity relationship models and docking approaches were employed, mostly using a common training set of 1,677 chemical structures provided by the U.S. EPA, to build a total of 40 categorical and 8 continuous models for binding, agonist, and antagonist ER activity. All predictions were evaluated on a set of 7,522 chemicals curated from the literature. To overcome the limitations of single models, a consensus was built by weighting models on scores based on their evaluated accuracies. Results: Individual model scores ranged from 0.69 to 0.85, showing high prediction reliabilities. Out of the 32,464 chemicals, the consensus model predicted 4,001 chemicals (12.3%) as high priority actives and 6,742 potential actives (20.8%) to be considered for further testing. Conclusion: This project demonstrated the possibility to screen large libraries of chemicals using a consensus of different in silico approaches. This concept will be applied in future projects related to other end points. Citation: Mansouri K, Abdelaziz A, Rybacka A, Roncaglioni A, Tropsha A, Varnek A, Zakharov A, Worth A, Richard AM, Grulke CM, Trisciuzzi D, Fourches D, Horvath D, Benfenati E, Muratov E, Wedebye EB, Grisoni F, Mangiatordi GF, Incisivo GM, Hong H, Ng HW, Tetko IV, Balabin I, Kancherla J, Shen J, Burton J, Nicklaus M, Cassotti M, Nikolov NG, Nicolotti O, Andersson PL, Zang Q, Politi R, Beger RD, Todeschini R, Huang R, Farag S, Rosenberg SA, Slavov S, Hu X, Judson RS. 2016. CERAPP: Collaborative Estrogen Receptor Activity Prediction Project. Environ Health Perspect 124:1023–1033; http://dx.doi.org/10.1289/ehp.1510267 PMID:26908244

Macro-fingerprint analysis-through-separation of licorice based on FT-IR and 2DCOS-IR

NASA Astrophysics Data System (ADS)

Wang, Yang; Wang, Ping; Xu, Changhua; Yang, Yan; Li, Jin; Chen, Tao; Li, Zheng; Cui, Weili; Zhou, Qun; Sun, Suqin; Li, Huifen

2014-07-01

In this paper, a step-by-step analysis-through-separation method under the navigation of multi-step IR macro-fingerprint (FT-IR integrated with second derivative IR (SD-IR) and 2DCOS-IR) was developed for comprehensively characterizing the hierarchical chemical fingerprints of licorice from entirety to single active components. Subsequently, the chemical profile variation rules of three parts (flavonoids, saponins and saccharides) in the separation process were holistically revealed and the number of matching peaks and correlation coefficients with standards of pure compounds was increasing along the extracting directions. The findings were supported by UPLC results and a verification experiment of aqueous separation process. It has been demonstrated that the developed multi-step IR macro-fingerprint analysis-through-separation approach could be a rapid, effective and integrated method not only for objectively providing comprehensive chemical characterization of licorice and all its separated parts, but also for rapidly revealing the global enrichment trend of the active components in licorice separation process.

A novel method for measuring polymer-water partition coefficients.

PubMed

Zhu, Tengyi; Jafvert, Chad T; Fu, Dafang; Hu, Yue

2015-11-01

Low density polyethylene (LDPE) often is used as the sorbent material in passive sampling devices to estimate the average temporal chemical concentration in water bodies or sediment pore water. To calculate water phase chemical concentrations from LDPE concentrations accurately, it is necessary to know the LDPE-water partition coefficients (KPE-w) of the chemicals of interest. However, even moderately hydrophobic chemicals have large KPE-w values, making direct measurement experimentally difficult. In this study we evaluated a simple three phase system from which KPE-w can be determined easily and accurately. In the method, chemical equilibrium distribution between LDPE and a surfactant micelle pseudo-phase is measured, with the ratio of these concentrations equal to the LDPE-micelle partition coefficient (KPE-mic). By employing sufficient mass of polymer and surfactant (Brij 30), the mass of chemical in the water phase remains negligible, albeit in equilibrium. In parallel, the micelle-water partition coefficient (Kmic-w) is determined experimentally. KPE-w is the product of KPE-mic and Kmic-w. The method was applied to measure values of KPE-w for 17 polycyclic aromatic hydrocarbons, 37 polychlorinated biphenyls, and 9 polybrominated diphenylethers. These values were compared to literature values. Mass fraction-based chemical activity coefficients (γ) were determined in each phase and showed that for each chemical, the micelles and LDPE had nearly identical affinity. Copyright © 2014 Elsevier Ltd. All rights reserved.

Chemical repair activity of free radical scavenger edaravone: reduction reactions with dGMP hydroxyl radical adducts and suppression of base lesions and AP sites on irradiated plasmid DNA

PubMed Central

Hata, Kuniki; Urushibara, Ayumi; Yamashita, Shinichi; Lin, Mingzhang; Muroya, Yusa; Shikazono, Naoya; Yokoya, Akinari; Fu, Haiying; Katsumura, Yosuke

2015-01-01

Reactions of edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one) with deoxyguanosine monophosphate (dGMP) hydroxyl radical adducts were investigated by pulse radiolysis technique. Edaravone was found to reduce the dGMP hydroxyl radical adducts through electron transfer reactions. The rate constants of the reactions were greater than 4 × 108 dm3 mol−1 s−1 and similar to those of the reactions of ascorbic acid, which is a representative antioxidant. Yields of single-strand breaks, base lesions, and abasic sites produced in pUC18 plasmid DNA by gamma ray irradiation in the presence of low concentrations (10–1000 μmol dm−3) of edaravone were also quantified, and the chemical repair activity of edaravone was estimated by a method recently developed by the authors. By comparing suppression efficiencies to the induction of each DNA lesion, it was found that base lesions and abasic sites were suppressed by the chemical repair activity of edaravone, although the suppression of single-strand breaks was not very effective. This phenomenon was attributed to the chemical repair activity of edaravone toward base lesions and abasic sites. However, the chemical repair activity of edaravone for base lesions was lower than that of ascorbic acid. PMID:25212600

Profiling 976 ToxCast Chemicals across 331 Enzymatic and Receptor Signaling Assays

PubMed Central

2013-01-01

Understanding potential health risks is a significant challenge due to the large numbers of diverse chemicals with poorly characterized exposures and mechanisms of toxicities. The present study analyzes 976 chemicals (including failed pharmaceuticals, alternative plasticizers, food additives, and pesticides) in Phases I and II of the U.S. EPA’s ToxCast project across 331 cell-free enzymatic and ligand-binding high-throughput screening (HTS) assays. Half-maximal activity concentrations (AC50) were identified for 729 chemicals in 256 assays (7,135 chemical–assay pairs). Some of the most commonly affected assays were CYPs (CYP2C9 and CYP2C19), transporters (mitochondrial TSPO, norepinephrine, and dopaminergic), and GPCRs (aminergic). Heavy metals, surfactants, and dithiocarbamate fungicides showed promiscuous but distinctly different patterns of activity, whereas many of the pharmaceutical compounds showed promiscuous activity across GPCRs. Literature analysis confirmed >50% of the activities for the most potent chemical–assay pairs (54) but also revealed 10 missed interactions. Twenty-two chemicals with known estrogenic activity were correctly identified for the majority (77%), missing only the weaker interactions. In many cases, novel findings for previously unreported chemical–target combinations clustered with known chemical–target interactions. Results from this large inventory of chemical–biological interactions can inform read-across methods as well as link potential targets to molecular initiating events in adverse outcome pathways for diverse toxicities. PMID:23611293

Silicone passive equilibrium samplers as 'chemometers' in eels and sediments of a Swedish lake.

PubMed

Jahnke, Annika; Mayer, Philipp; McLachlan, Michael S; Wickström, Håkan; Gilbert, Dorothea; MacLeod, Matthew

2014-03-01

Passive equilibrium samplers deployed in two or more media of a system and allowed to come to equilibrium can be viewed as 'chemometers' that reflect the difference in chemical activities of contaminants between the media. We applied silicone-based equilibrium samplers to measure relative chemical activities of seven 'indicator' polychlorinated biphenyls (PCBs) and hexachlorobenzene in eels and sediments from a Swedish lake. Chemical concentrations in eels and sediments were also measured using exhaustive extraction methods. Lipid-normalized concentrations in eels were higher than organic carbon-normalized concentrations in sediments, with biota-sediment accumulation factors (BSAFs) of five PCBs ranging from 2.7 to 12.7. In contrast, chemical activities of the same pollutants inferred by passive sampling were 3.5 to 31.3 times lower in eels than in sediments. The apparent contradiction between BSAFs and activity ratios is consistent with the sorptive capacity of lipids exceeding that of sediment organic carbon from this ecosystem by up to 50-fold. Factors that may contribute to the elevated activity in sediments are discussed, including slower response of sediments than water to reduced emissions, sediment diagenesis and sorption to phytoplankton. The 'chemometer' approach has the potential to become a powerful tool to study the thermodynamic controls on persistent organic chemicals in the environment and should be extended to other environmental compartments.

Chemical composition and antibacterial activity of selected essential oils and some of their main compounds.

PubMed

Wanner, Juergen; Schmidt, Erich; Bail, Stefanie; Jirovetz, Leopold; Buchbauer, Gerhard; Gochev, Velizar; Girova, Tanya; Atanasova, Teodora; Stoyanova, Albena

2010-09-01

The chemical composition of essential oils of cabreuva (Myrocarpus fastigiatus Allemao, Fabaceae) from Brazil, cedarwood (Juniperus ashei, Cupressaceae) from Texas, Juniper berries (Juniperus communis L., Cupressaceae) and myrrh (Commiphora myrrha (Nees) Engl., Burseraceae) were analyzed using GC/FID and GC/MS. The antimicrobial activity of these essential oils and some of their main compounds were tested against eleven different strains of Gram-positive and Gram-negative bacteria by using agar diffusion and agar serial dilution methods. Animal and plant pathogens, food poisoning and spoilage bacteria were selected. The volatile oils exhibited considerable inhibitory effects against all tested organisms, except Pseudomonas, using both test methods. Higher activity was observed against Gram-positive strains in comparison with Gram-negative bacteria. Cabreuva oil from Brazil showed similar results, but in comparison with the other oils tested, only when higher concentrations of oil were used.

Method and apparatus for enhanced detection of toxic agents

DOEpatents

Greenbaum, Elias; Rodriguez, Jr., Miguel; Wu, Jie Jayne; Qi, Hairong

2013-10-01

A biosensor based detection of toxins includes enhancing a fluorescence signal by concentrating a plurality of photosynthetic organisms in a fluid into a concentrated region using biased AC electro-osmosis. A measured photosynthetic activity of the photosynthetic organisms is obtained in the concentrated region, where chemical, biological or radiological agents reduce a nominal photosynthetic activity of the photosynthetic organisms. A presence of the chemical, biological and/or radiological agents or precursors thereof, is determined in the fluid based on the measured photosynthetic activity of the concentrated plurality of photosynthetic organisms. A lab-on-a-chip system is used for the concentrating step. The presence of agents is determined from feature vectors, obtained from processing a time dependent signal using amplitude statistics and/or time-frequency analysis, relative to a control signal. A linear discriminant method including support vector machine classification (SVM) is used to identify the agents.

QSAR Methods.

PubMed

Gini, Giuseppina

2016-01-01

In this chapter, we introduce the basis of computational chemistry and discuss how computational methods have been extended to some biological properties and toxicology, in particular. Since about 20 years, chemical experimentation is more and more replaced by modeling and virtual experimentation, using a large core of mathematics, chemistry, physics, and algorithms. Then we see how animal experiments, aimed at providing a standardized result about a biological property, can be mimicked by new in silico methods. Our emphasis here is on toxicology and on predicting properties through chemical structures. Two main streams of such models are available: models that consider the whole molecular structure to predict a value, namely QSAR (Quantitative Structure Activity Relationships), and models that find relevant substructures to predict a class, namely SAR. The term in silico discovery is applied to chemical design, to computational toxicology, and to drug discovery. We discuss how the experimental practice in biological science is moving more and more toward modeling and simulation. Such virtual experiments confirm hypotheses, provide data for regulation, and help in designing new chemicals.

In vivo imaging of endogenous enzyme activities using luminescent 1,2-dioxetane compounds.

PubMed

Tseng, Jen-Chieh; Kung, Andrew L

2015-06-24

Here we present a non-invasive imaging method for visualizing endogenous enzyme activities in living animals. This optical imaging method is based on an energy transfer principle termed chemically initiated electron exchange luminescence (CIEEL). The light energy is provided by enzymatic activation of metastable 1,2-dioxetane substrates, whose protective groups are removed by hydrolytic enzymes such as β-galactosidase and alkaline phosphatase. In the presence of a nearby fluorescent recipient, the chemical energy within the activated substrate is then transferred via formation of a charge-transfer complex with the fluorophore, a mechanism closely related to glow stick chemistry. Efficient CIEEL energy transfer requires close proximity between the trigger enzyme and the fluorescent recipient. Using cells stained with fluorescent dialkylcarbocyanines as the energy recipients, we demonstrated CIEEL imaging of cellular β-galactosidase or alkaline phosphatase activity. In living animals, we used a similar approach to non-invasively image alkaline phosphatase activity in the peritoneal cavity. In this report, we provide proof-of-concept for CIEEL imaging of in vivo enzymatic activity. In addition, we demonstrate the use of CIEEL energy transfer for visualizing elevated alkaline phosphatase activity associated with tissue inflammation in living animals.

Catalytic upgrading of butyric acid towards fine chemicals and biofuels

PubMed Central

Matsakas, Leonidas; Christakopoulos, Paul; Rova, Ulrika

2016-01-01

Fermentation-based production of butyric acid is robust and efficient. Modern catalytic technologies make it possible to convert butyric acid to important fine chemicals and biofuels. Here, current chemocatalytic and biocatalytic conversion methods are reviewed with a focus on upgrading butyric acid to 1-butanol or butyl-butyrate. Supported Ruthenium- and Platinum-based catalyst and lipase exhibit important activities which can pave the way for more sustainable process concepts for the production of green fuels and chemicals. PMID:26994015

Catalytic upgrading of butyric acid towards fine chemicals and biofuels.

PubMed

Sjöblom, Magnus; Matsakas, Leonidas; Christakopoulos, Paul; Rova, Ulrika

2016-04-01

Fermentation-based production of butyric acid is robust and efficient. Modern catalytic technologies make it possible to convert butyric acid to important fine chemicals and biofuels. Here, current chemocatalytic and biocatalytic conversion methods are reviewed with a focus on upgrading butyric acid to 1-butanol or butyl-butyrate. Supported Ruthenium- and Platinum-based catalyst and lipase exhibit important activities which can pave the way for more sustainable process concepts for the production of green fuels and chemicals. © FEMS 2016.

Chemical composition, antioxidant and antibacterial activities of essential oils from leaves and flowers of Eugenia klotzschiana Berg (Myrtaceae).

PubMed

Carneiro, Nárgella S; Alves, Cassia C F; Alves, José M; Egea, Mariana B; Martins, Carlos H G; Silva, Thayná S; Bretanha, Lizandra C; Balleste, Maira P; Micke, Gustavo A; Silveira, Eduardo V; Miranda, Mayker L D

2017-01-01

Many essential oils (EOs) of different plant species possess interesting antimicrobial effects on buccal bacteria and antioxidant properties. Eugenia klotzschiana Berg (pêra-do-cerrado, in Portuguese) is a species of Myrtaceae with restricted distribution in the Cerrado. The essential oils were extracted through the hydrodistillation technique using a modified Clevenger apparatus (2 hours) and chemically characterized by GC-MS. The major compounds were α-copaene (10.6 %) found in oil from leaves in natura, β-bisabolene (17.4 %) in the essential oil from dry leaves and α-(E)-bergamotene (29.9 %) in oil from flowers. The antioxidant activity of essential oils showed similarities in both methods under analysis (DPPH and ABTS˙+) and the results suggested moderate to high antioxidant activity. The antibacterial activity was evaluated by determining minimum inhibitory concentrations (MICs), using the microdilution method. MIC values below 400 µg/mL were obtained against Streptococcus salivarius (200 µg/mL), S. mutans (50 µg/mL), S. mitis (200 µg/mL) and Prevotella nigrescens (50 µg/mL). This is the first report of the chemical composition and antibacterial and antioxidant activities of the essential oils of E. klotzschiana. These results suggest that E. klotzschiana, a Brazilian plant, provide initial evidence of a new and alternative source of substances with medicinal interest.

The Ex Vivo Eye Irritation Test as an alternative test method for serious eye damage/eye irritation.

PubMed

Spöler, Felix; Kray, Oya; Kray, Stefan; Panfil, Claudia; Schrage, Norbert F

2015-07-01

Ocular irritation testing is a common requirement for the classification, labelling and packaging of chemicals (substances and mixtures). The in vivo Draize rabbit eye test (OECD Test Guideline 405) is considered to be the regulatory reference method for the classification of chemicals according to their potential to induce eye injury. In the Draize test, chemicals are applied to rabbit eyes in vivo, and changes are monitored over time. If no damage is observed, the chemical is not categorised. Otherwise, the classification depends on the severity and reversibility of the damage. Alternative test methods have to be designed to match the classifications from the in vivo reference method. However, observation of damage reversibility is usually not possible in vitro. Within the present study, a new organotypic method based on rabbit corneas obtained from food production is demonstrated to close this gap. The Ex Vivo Eye Irritation Test (EVEIT) retains the full biochemical activity of the corneal epithelium, epithelial stem cells and endothelium. This permits the in-depth analysis of ocular chemical trauma beyond that achievable by using established in vitro methods. In particular, the EVEIT is the first test to permit the direct monitoring of recovery of all corneal layers after damage. To develop a prediction model for the EVEIT that is comparable to the GHS system, 37 reference chemicals were analysed. The experimental data were used to derive a three-level potency ranking of eye irritation and corrosion that best fits the GHS categorisation. In vivo data available in the literature were used for comparison. When compared with GHS classification predictions, the overall accuracy of the three-level potency ranking was 78%. The classification of chemicals as irritating versus non-irritating resulted in 96% sensitivity, 91% specificity and 95% accuracy. 2015 FRAME.

A Method for the Determination of Genetic Sex in the Fathead Minnow, Pimephales promelas, to Support Testing of Endocrine-active Chemicals

EPA Science Inventory

Fathead minnows are used as a model fish species for the characterization of the endocrine-disrupting potential of environmental contaminants. This research describes the development of a PCR method that can determine the genetic sex in this species. This method, when incorpora...

Metabolites from the endophytic fungus Penicillium sp. FJ-1 of Ceriops tagal.

PubMed

Jin, Peng-fei; Zuo, Wen-jian; Guo, Zhi-kai; Mei, Wen-li; Dai, Hao-fu

2013-11-01

To investigate the chemical constituents of the endophytic fungus Penicillium sp. FJ-1 of Ceriops tagal, the chemical constituents were isolated by column chromatography on silica gel and Sephadex LH-20. Their structures were elucidated on the basis of spectroscopic analysis. Their antibacterial activity was tested by paper disco diffusion method. Two compounds were isolated and identified as 7-hydroxy-deoxytalaroflavone (1), and deoxytalaroflavone (2). Compound 1 is a new compound, and compounds 1 and 2 showed weak activity against Staphylococcus aureus and methicillin-resistant Staphylococcus aureus.

Modeling Joint Effects of Mixtures of Chemicals on Microorganisms Using Quantitative Structure Activity Relationships

DTIC Science & Technology

1993-08-22

Cyclohexane Alk 74 133 26 Pentane Alk 70 150 27 Hexane Alk 38 47 28 Heptane Alk 18 58 29 Octane Alk 8 60 30 Bis (2-chloroethyl) ether Alc 1,600 3,025 31...Triethanolarnine Amni 900 741 SAro- aromatic; Hal- balogemmaed aliphatic; Alk - alkanes; Alc- alcohols, este’s, ketones and et Aji- amineL -5- Correlation...chemicals using laboratory grown activated sludge by synthetic feed. They adapted the OECD Method 209, using inhibition of oxygen uptake rate as the measure

Chemical constituents of the root of Jasminum giraldii.

PubMed

Yue, Zhenggang; Qin, Hui; Li, Yuhua; Sun, Yang; Wang, Zhipeng; Yang, Tiehong; Liu, Li; Wang, Minchang; Feng, Feng; Mei, Qibing

2013-04-22

Two new compounds, ethylconiferin and (-)-lariciresinol 4-(6'''-O-cinnamyl-β-D-glucopyranoside), along with the three known compounds (+)-pinoresinol, (+)-cycloolivil, nobiletin, were isolated from the root of Jasminum girialdii. All these compounds were isolated for the first time from this source. Their structures were elucidated on the basis of extensive spectroscopic analysis and chemical methods. In addition, the in vitro cytotoxic activity of these compounds was evaluated. The results showed that none of the compounds had any significant inhibitory activities on the proliferation of HCT-116 and SW-620 cells.

A Soil-free System for Assaying Nematicidal Activity of Chemicals

PubMed Central

Preiser, F. A.; Babu, J. R.; Haidri, A. A.

1981-01-01

A biological assay system for studying the nematicidal activity of chemicals has been devised using a model consisting of cucumber (Cucumis sativus L. cv. Long Marketer) seedlings growing in the diSPo® growth-pouch apparatus. Meloidogyne incognita was used as the test organism. The response was quantified in terms of the numbers of galls produced. Statistical procedures were applied to estimate the ED50 values of currently available nematicides. This system permits accurate quantification of galling and requires much less space and effort than the currently used methods. PMID:19300800

A Soil-free System for Assaying Nematicidal Activity of Chemicals.

PubMed

Preiser, F A; Babu, J R; Haidri, A A

1981-10-01

A biological assay system for studying the nematicidal activity of chemicals has been devised using a model consisting of cucumber (Cucumis sativus L. cv. Long Marketer) seedlings growing in the diSPo(R) growth-pouch apparatus. Meloidogyne incognita was used as the test organism. The response was quantified in terms of the numbers of galls produced. Statistical procedures were applied to estimate the ED(50) values of currently available nematicides. This system permits accurate quantification of galling and requires much less space and effort than the currently used methods.

Chemical composition and antibacterial activity of essential oils from Thymus spinulosus Ten. (Lamiaceae).

PubMed

De Feo, Vincenzo; Bruno, Maurizio; Tahiri, Bochra; Napolitano, Francesco; Senatore, Felice

2003-06-18

The chemical composition of essential oils from aerial parts of Thymus spinulosus Ten. (Lamiaceae) is reported. Four oils from plants growing in different environmental conditions were characterized by GC and GC-MS methods; the oils seem to indicate a new chemotype in the genus Thymus. Influences of soil and altitude characteristics on the essential oil composition are discussed. The oils showed antibacterial activity against Gram-positive (Staphylococcus aureus, Streptococcus faecalis, Bacillus subtilis, and Bacillus cereus) and Gram-negative (Proteus mirabilis, Escherichia coli, Salmonella typhimuium Ty2, and Pseudomonas aeruginosa) bacteria.

Production Of High Specific Activity Copper-67

DOEpatents

Jamriska, Sr., David J.; Taylor, Wayne A.; Ott, Martin A.; Fowler, Malcolm; Heaton, Richard C.

2002-12-03

A process for the selective production and isolation of high specific activity cu.sup.67 from proton-irradiated enriched Zn.sup.70 target comprises target fabrication, target irradiation with low energy (<25 MeV) protons, chemical separation of the Cu.sup.67 product from the target material and radioactive impurities of gallium, cobalt, iron, and stable aluminum via electrochemical methods or ion exchange using both anion and cation organic ion exchangers, chemical recovery of the enriched Zn.sup.70 target material, and fabrication of new targets for re-irradiation is disclosed.

Production Of High Specific Activity Copper-67

DOEpatents

Jamriska, Sr., David J.; Taylor, Wayne A.; Ott, Martin A.; Fowler, Malcolm; Heaton, Richard C.

2003-10-28

A process for the selective production and isolation of high specific activity Cu.sup.67 from proton-irradiated enriched Zn.sup.70 target comprises target fabrication, target irradiation with low energy (<25 MeV) protons, chemical separation of the Cu.sup.67 product from the target material and radioactive impurities of gallium, cobalt, iron, and stable aluminum via electrochemical methods or ion exchange using both anion and cation organic ion exchangers, chemical recovery of the enriched Zn.sup.70 target material, and fabrication of new targets for re-irradiation is disclosed.

Water-soluble constituents of the root barks of Fraxinus rhynchophylla (Chinese drug Qinpi).

PubMed

Xiao, Kai; Song, Qing-Hong; Zhang, Shu-Wei; Xuan, Li-Jiang

2008-01-01

Chemical studies on the roots of Fraxinus rhynchophylla led to the isolation of fraxisecoside (1), a novel coumarin-secoiridoid hybrid glycoside, namely, fraxetin-8-O-[11'-methyl-oleosidyl-(7'-->6'')]-beta-D-glucopyranoside and 14 known compounds. Their structures were elucidated based on chemical evidence and spectroscopic analysis, including extensive 2D NMR methods. Compound 2 was first isolated as a pure compound. Compound 1 exhibited moderate PTP1B inhibition activity. Compounds 1 and 2 showed inhibition activity against B- and T-cell proliferation, without cytotoxicity.

Performance of the BG1Luc ER TA method in a qHTS format.

PubMed

Ceger, Patricia; Allen, David; Huang, Ruili; Xia, Menghang; Casey, Warren

2015-01-01

In 2012, the BG1Luc4E2 estrogen receptor (ER) transactivation (TA) method (BG1Luc ER TA) was accepted by U.S. regulatory agencies and the Organisation for Economic Co-operation and Development to detect substances with ER agonist activity. The method is now part of the Tier 1 testing battery in the Environmental Protection Agency's Endocrine Disruptor Screening Program. The BG1Luc ER TA method uses the BG1 ovarian cell line that endogenously expresses full-length ER (α and β) and is stably transfected with a plasmid containing four estrogen responsive elements upstream of a luciferase reporter gene. To allow increased throughput and testing efficiency, the BG1Luc ER TA ("BG1 manual") method was adapted for quantitative high-throughput screening (BG1 qHTS) in the U.S. Tox21 testing program. The BG1 qHTS test method was used to test approximately 10,000 chemicals three times each, and concentration-response data (n=15) were analyzed to evaluate test method performance. The balanced accuracy of the BG1 qHTS test method (97% [32/33]) was determined by comparing results to ER TA performance standards for the BG1 manual method. Concordance between the BG1 manual and qHTS methods was 92% (57/62) when calculated for a larger set of non-reference chemicals tested in both methods. These data demonstrate that the performance of the BG1 qHTS is similar to the currently accepted BG1 manual method, thereby establishing the utility of the BG1 qHTS method for identifying ER active environmental chemicals.

Investigation of the composition of anabolic tablets using near infrared spectroscopy and Raman chemical imaging.

PubMed

Rebiere, Hervé; Ghyselinck, Céline; Lempereur, Laurent; Brenier, Charlotte

2016-01-01

The use of performance enhancing drugs is a widespread phenomenon in professional and leisure sports. A spectroscopic study was carried out on anabolic tablets labelled as 5 mg methandienone tablets provided by police departments. The analytical approach was based on a two-step methodology: a fast analysis of tablets using near infrared (NIR) spectroscopy to assess sample homogeneity based on their global composition, followed by Raman chemical imaging of one sample per NIR profile to obtain information on sample formulation. NIR spectroscopy assisted by a principal components analysis (PCA) enabled fast discrimination of different profiles based on the excipient formulation. Raman hyperspectral imaging and multivariate curve resolution - alternating least square (MCR-ALS) provided chemical images of the distribution of the active substance and excipients within tablets and facilitated identification of the active compounds. The combination of NIR spectroscopy and Raman chemical imaging highlighted dose-to-dose variations and succeeded in the discrimination of four different formulations out of eight similar samples of anabolic tablets. Some samples contained either methandienone or methyltestosterone whereas one sample did not contain an active substance. Other ingredients were sucrose, lactose, starch or talc. Both techniques were fast and non-destructive and therefore can be carried out as exploratory methods prior to destructive screening methods. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Methods for immobilizing nucleic acids on a gel substrate

DOEpatents

Mirzabekov, Andrei Darievich; Proudnikov, Dimitri Y.; Timofeev, Edward N.; Kochetkova, Svetlana V.; Florentiev, Vladimir L.; Shick, Valentine V.

1999-01-01

A method for labeling oligonucleotide molecules, and for immobilizing oligonucleotide and DNA molecules is provided comprising modifying the molecules to create a chemically active group, and contacting activated fluorescent dyes to the region. A method for preparing an immobilization substrate is also provided comprising modifying a gel to contain desired functional groups which covalently interact with certain moieties of the oligonucleotide molecules. A method for immobilizing biomolecules and other molecules within a gel by copolymerization of allyl-substituted oligonucleotides, DNA and proteins with acrylamide is also provided.

Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

PubMed

Dreuw, Andreas

2006-11-13

With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

Current perspectives in fragment-based lead discovery (FBLD)

PubMed Central

Lamoree, Bas; Hubbard, Roderick E.

2017-01-01

It is over 20 years since the first fragment-based discovery projects were disclosed. The methods are now mature for most ‘conventional’ targets in drug discovery such as enzymes (kinases and proteases) but there has also been growing success on more challenging targets, such as disruption of protein–protein interactions. The main application is to identify tractable chemical startpoints that non-covalently modulate the activity of a biological molecule. In this essay, we overview current practice in the methods and discuss how they have had an impact in lead discovery – generating a large number of fragment-derived compounds that are in clinical trials and two medicines treating patients. In addition, we discuss some of the more recent applications of the methods in chemical biology – providing chemical tools to investigate biological molecules, mechanisms and systems. PMID:29118093

Method of making electrodes for electrochemical cell. [Li-Al alloy

DOEpatents

Kaun, T.D.; Kilsdonk, D.J.

1981-07-29

A method is described for making an electrode for an electrochemical cell in which particulate electrode-active material is mixed with a liquid organic carrier chemically inert with respect to the electrode-active material, mixing the liquid carrier to form an extrudable slurry. The liquid carrier is present in an amount of from about 10 to about 50% by volume of the slurry, and then the carrier is removed from the slurry leaving the electrode-active material. The method is particularly suited for making a lithium-aluminum alloy negative electrode for a high-temperature cell.

Chemical synthesis of a very long oligoribonucleotide with 2-cyanoethoxymethyl (CEM) as the 2′-O-protecting group: structural identification and biological activity of a synthetic 110mer precursor-microRNA candidate

PubMed Central

Shiba, Yoshinobu; Masuda, Hirofumi; Watanabe, Naoki; Ego, Takeshi; Takagaki, Kazuchika; Ishiyama, Kouichi; Ohgi, Tadaaki; Yano, Junichi

2007-01-01

A long RNA oligomer, a 110mer with the sequence of a precursor-microRNA candidate, has been chemically synthesized in a single synthesizer run by means of standard automated phosphoramidite chemistry. The synthetic method involved the use of 2-cyanoethoxymethyl (CEM), a 2′-hydroxyl protecting group recently developed in our laboratory. We improved the methodology, introducing better coupling and capping conditions. The overall isolated yield of highly pure 110mer was 5.5%. Such a yield on a 1-μmol scale corresponds to 1 mg of product and emphasizes the practicality of the CEM method for synthesizing oligomers of more than 100 nt in sufficient quantity for biological research. We confirmed the identity of the 110mer by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry, as well as HPLC, electrophoretic methods, and RNase-digestion experiments. The 110mer also showed sense-selective specific gene-silencing activity. As far as we know, this is the longest chemically synthesized RNA oligomer reported to date. Furthermore, the identity of the 110mer was confirmed by both physicochemical and biological methods. PMID:17459888

Implementation of an Innovative Teaching Project in a Chemical Process Design Course at the University of Cantabria, Spain

ERIC Educational Resources Information Center

Galan, Berta; Muñoz, Iciar; Viguri, Javier R.

2016-01-01

This paper shows the planning, the teaching activities and the evaluation of the learning and teaching process implemented in the Chemical Process Design course at the University of Cantabria, Spain. Educational methods to address the knowledge, skills and attitudes that students who complete the course are expected to acquire are proposed and…

Merging Applicability Domains for in Silico Assessment of Chemical Mutagenicity

DTIC Science & Technology

2014-02-04

molecular fingerprints as descriptors for developing quantitative structure−activity relationship ( QSAR ) models and defining applicability domains with...used to define and quantify an applicability domain for either method. The importance of using applicability domains in QSAR modeling cannot be...domain from roughly 80% to 90%. These results indicated that the proposed QSAR protocol constituted a highly robust chemical mutagenicity prediction

The current preference for the immuno-analytical ELISA method for quantitation of steroid hormones (endocrine disruptor compounds) in wastewater in South Africa.

PubMed

Manickum, Thavrin; John, Wilson

2015-07-01

The availability of national test centers to offer a routine service for analysis and quantitation of some selected steroid hormones [natural estrogens (17-β-estradiol, E2; estrone, E1; estriol, E3), synthetic estrogen (17-α-ethinylestradiol, EE2), androgen (testosterone), and progestogen (progesterone)] in wastewater matrix was investigated; corresponding internationally used chemical- and immuno-analytical test methods were reviewed. The enzyme-linked immunosorbent assay (ELISA) (immuno-analytical technique) was also assessed for its suitability as a routine test method to quantitate the levels of these hormones at a sewage/wastewater treatment plant (WTP) (Darvill, Pietermaritzburg, South Africa), over a 2-year period. The method performance and other relevant characteristics of the immuno-analytical ELISA method were compared to the conventional chemical-analytical methodology, like gas/liquid chromatography-mass spectrometry (GC/LC-MS), and GC-LC/tandem mass spectrometry (MSMS), for quantitation of the steroid hormones in wastewater and environmental waters. The national immuno-analytical ELISA technique was found to be sensitive (LOQ 5 ng/L, LOD 0.2-5 ng/L), accurate (mean recovery 96%), precise (RSD 7-10%), and cost-effective for screening and quantitation of these steroid hormones in wastewater and environmental water matrix. A survey of the most current international literature indicates a fairly equal use of the LC-MS/MS, GC-MS/MS (chemical-analytical), and ELISA (immuno-analytical) test methods for screening and quantitation of the target steroid hormones in both water and wastewater matrix. Internationally, the observed sensitivity, based on LOQ (ng/L), for the steroid estrogens E1, E2, EE2, is, in decreasing order: LC-MSMS (0.08-9.54) > GC-MS (1) > ELISA (5) (chemical-analytical > immuno-analytical). At the national level, the routine, unoptimized chemical-analytical LC-MSMS method was found to lack the required sensitivity for meeting environmental requirements for steroid hormone quantitation. Further optimization of the sensitivity of the chemical-analytical LC-tandem mass spectrometry methods, especially for wastewater screening, in South Africa is required. Risk assessment studies showed that it was not practical to propose standards or allowable limits for the steroid estrogens E1, E2, EE2, and E3; the use of predicted-no-effect concentration values of the steroid estrogens appears to be appropriate for use in their risk assessment in relation to aquatic organisms. For raw water sources, drinking water, raw and treated wastewater, the use of bioassays, with trigger values, is a useful screening tool option to decide whether further examination of specific endocrine activity may be warranted, or whether concentrations of such activity are of low priority, with respect to health concerns in the human population. The achievement of improved quantitation limits for immuno-analytical methods, like ELISA, used for compound quantitation, and standardization of the method for measuring E2 equivalents (EEQs) used for biological activity (endocrine: e.g., estrogenic) are some areas for future EDC research.

Translations on Eastern Europe, Scientific Affairs, No. 562

DTIC Science & Technology

1977-10-28

remodeling and mod- ernization of the institute’s facilities resulted in an increase in the reactor’s neutron flux and power output capacity and...research technique involving the use of the experimental reactor is neutron activation analysis. Using this method it is possible to produce...artificial radioactivity through the bombardment of non-active substances with neutrons . This is one of the most sensitive methods of chemical analysis

Estimating air chemical emissions from research activities using stack measurement data.

PubMed

Ballinger, Marcel Y; Duchsherer, Cheryl J; Woodruff, Rodger K; Larson, Timothy V

2013-03-01

Current methods of estimating air emissions from research and development (R&D) activities use a wide range of release fractions or emission factors with bases ranging from empirical to semi-empirical. Although considered conservative, the uncertainties and confidence levels of the existing methods have not been reported. Chemical emissions were estimated from sampling data taken from four research facilities over 10 years. The approach was to use a Monte Carlo technique to create distributions of annual emission estimates for target compounds detected in source test samples. Distributions were created for each year and building sampled for compounds with sufficient detection frequency to qualify for the analysis. The results using the Monte Carlo technique without applying a filter to remove negative emission values showed almost all distributions spanning zero, and 40% of the distributions having a negative mean. This indicates that emissions are so low as to be indistinguishable from building background. Application of a filter to allow only positive values in the distribution provided a more realistic value for emissions and increased the distribution mean by an average of 16%. Release fractions were calculated by dividing the emission estimates by a building chemical inventory quantity. Two variations were used for this quantity: chemical usage, and chemical usage plus one-half standing inventory. Filters were applied so that only release fraction values from zero to one were included in the resulting distributions. Release fractions had a wide range among chemicals and among data sets for different buildings and/or years for a given chemical. Regressions of release fractions to molecular weight and vapor pressure showed weak correlations. Similarly, regressions of mean emissions to chemical usage, chemical inventory, molecular weight, and vapor pressure also gave weak correlations. These results highlight the difficulties in estimating emissions from R&D facilities using chemical inventory data. Air emissions from research operations are difficult to estimate because of the changing nature of research processes and the small quantity and wide variety of chemicals used. Analysis of stack measurements taken over multiple facilities and a 10-year period using a Monte Carlo technique provided a method to quantify the low emissions and to estimate release fractions based on chemical inventories. The variation in release fractions did not correlate well with factors investigated, confirming the complexities in estimating R&D emissions.

A NOVEL SEPARATION TECHNOLOGY FOR REMOVAL RECOVERY OF METALS FROM AQUEOUS SOLUTIONS

EPA Science Inventory

Recovery/Recycling of metal ions from industrial process waste streams is a preferred alternative to disposal by conventional techniques. This paper presents methods for preparation of inorganic chemically active adsorbents to be used in fixed bed adsorbers. Methods for immobiliz...

Laser Interferometry Method as a Novel Tool in Endotoxins Research.

PubMed

Arabski, Michał; Wąsik, Sławomir

2017-01-01

Optical properties of chemical substances are widely used at present for assays thereof in a variety of scientific disciplines. One of the measurement techniques applied in physical sciences, with a potential for novel applications in biology, is laser interferometry. This method enables to record the diffusion properties of chemical substances. Here we describe the novel application of laser interferometry in chitosan interactions with lipopolysaccharide by detection of colistin diffusion. The proposed model could be used in simple measurements of polymer interactions with endotoxins and/or biological active compounds, like antibiotics.

Innovations in Undergraduate Chemical Biology Education.

PubMed

Van Dyke, Aaron R; Gatazka, Daniel H; Hanania, Mariah M

2018-01-19

Chemical biology derives intellectual vitality from its scientific interface: applying chemical strategies and perspectives to biological questions. There is a growing need for chemical biologists to synergistically integrate their research programs with their educational activities to become holistic teacher-scholars. This review examines how course-based undergraduate research experiences (CUREs) are an innovative method to achieve this integration. Because CUREs are course-based, the review first offers strategies for creating a student-centered learning environment, which can improve students' outcomes. Exemplars of CUREs in chemical biology are then presented and organized to illustrate the five defining characteristics of CUREs: significance, scientific practices, discovery, collaboration, and iteration. Finally, strategies to overcome common barriers in CUREs are considered as well as future innovations in chemical biology education.

Effect of drying temperatures on structural performance and photocatalytic activity of BiOCl synthesized by a soft chemical method

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

Guang, Lu, E-mail: lu_g@163.com; Hui, Wang; Xuejun, Zou

2016-07-15

A group of BiOCl photocatalysts with different drying temperatures were prepared by a soft chemical method. The effects of drying temperatures on the crystalline phase, morphology, surface area and optical property of as-prepared samples were investigated in detail by XRD, SEM, N{sub 2} absorption–desorption and DRS. Moreover, their photocatalytic activities on the degradation of rhodamine B were evaluated under visible light irradiation. It was found that the sample dried at 120 °C had the best photocatalytic activity, which was mainly attributed to the highest exposing proportion of {001} facets correspond to BiOCl, largest BET and minimum bandgap. The degradation mechanismmore » was explored that superoxide radicals were mainly contributed to the degradation of chromophore, however, holes and hydroxyl were mainly contributed to the photo degradation. Moreover, holes and hydroxyl dominated the degradation of RhB. - Graphical abstract: Holes, hydroxyl and superoxide radicals can attribute to the degradation process but take different degradation pathways. Superoxide radicals mainly contribute to the degradation of chromophore, however, holes and hydroxyl mainly contribute to the photo degradation. Display Omitted - Highlights: • BiOCl nanosheets were prepared by a soft chemical method. • Effect of drying temperatures on as-prepared BiOCl samples was studied. • The highest removal efficiency of RhB was obtained over the sample dried at 120 °C.« less

Antimicrobial, antioxidant and cytotoxic properties of essential oil from Dictamnus angustifolius.

PubMed

Sun, Jianbo; Wang, Xinzhi; Wang, Pei; Li, Linzhen; Qu, Wei; Liang, Jingyu

2015-01-15

Dictamnus angustifolius (Rutaceae) has been used as an alternative for folk medicine, Dictamnus dasycarpus in the treatment of rheumatism, bleeding, itching, jaundice, chronic hepatitis, and skin diseases in Xinjiang Province of China. The aim of this study was to evaluate the antimicrobial and antioxidant activities of essential oil (EO) from Dictamnus angustifolius, correlated with their chemical composition and evaluate their cytotoxicity. The EO were extracted by water-distillation using a Clevenger-type apparatus. The chemical composition of EO was identified by GC-MS analysis. The antimicrobial activity was evaluated against five microorganisms by the agar disc diffusion method and minimal inhibitory concentration (MIC) assay. The antioxidant activity was measured by employing DPPH and FRAP assays. The cytotoxic activity was evaluated in the mammalian cells lines A549, MCF7, B16 and LoVo using the MTT method to assess cell viability. 52 compounds representing the 97.2% of the total oil were identified by GC/MS. The major constituents of the oil were tetramethylenecyclobutane (42.07%) and fraxinellone (19.06%). The antimicrobial activity showed that the EO possess significant inhibition in Monilia albican ATCC 10231 and Staphylococcus aureus ATCC 6538. The antioxidant activity suggested that the EO possess significant reducing power. The cytotoxic activity of the EO in MCF7 and LoVo cells was significant stronger than in the other cell lines. This study is the first characterization of the chemical composition and biological activities of EO from Dictamnus angustifolius. All experimental data indicate that the EO have not only remarkable antioxidant properties but also potential antimicrobial activity and cytotoxic activities. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.

PubMed

Eddy, Nnabuk O; Ita, Benedict I

2011-02-01

Experimental aspects of the inhibition of the corrosion of mild steel in HCl solutions by some carbozones were studied using gravimetric, thermometric and gasometric methods, while a theoretical study was carried out using density functional theory, a quantitative structure-activity relation, and quantum chemical principles. The results obtained indicated that the studied carbozones are good adsorption inhibitors for the corrosion of mild steel in HCl. The inhibition efficiencies of the studied carbozones were found to increase with increasing concentration of the respective inhibitor. A strong correlation was found between the average inhibition efficiency and some quantum chemical parameters, and also between the experimental and theoretical inhibition efficiencies (obtained from the quantitative structure-activity relation).

Quality Evaluation of the Traditional Medicine Majun Mupakhi ELA via Chromatographic Fingerprinting Coupled with UHPLC-DAD-Quadrupole-Orbitrap-MS and the Antioxidant Activity In Vitro

PubMed Central

Reheman, Ayinuer; Ma, Qing Ling; Nijat, Dilaram; Abdulla, Rahima

2018-01-01

By merging a high-performance liquid chromatography diode array detector (HPLC-DAD) method with high-performance thin-layer chromatography (HPTLC), an assay was developed for chemical fingerprinting and quantitative analysis of traditional medicine Majun Mupakhi ELA (MME), and constituent compounds were identified using HPLC coupled with UHPLC-DAD-Quadrupole-Orbitrap-MS method. In addition, the antioxidant capacity of MME was assessed based on the ability of components to scavenge radicals using in vitro method. Using a HPLC-DAD method with HPTLC easily validated the chemical fingerprinting results and quantified three characteristic components, namely, gallic acid (1), daidzein (2), and icariin (3), in commercial MMEs. The three compounds presented excellent regression values (R2 = 0.9999) in the ranges of the test and the method recovery was in the range from 100.49% to 100.68%. The fingerprints had 27 common characteristic peaks, of which 13 were verified by rapid UHPLC-DAD-Q-Orbitrap-MS analysis. In vitro antioxidant assays rapidly assessed and contrasted antioxidant activity or the free radical scavenging activity of the main polyphenolic classes in MMEs, and the antioxidant capacity was mostly affected by the presence of gallic acid. Thus, this study establishes a powerful and meaningful approach for MME quality control and for assessing in vitro antioxidant activity. PMID:29692853

Quality Evaluation of the Traditional Medicine Majun Mupakhi ELA via Chromatographic Fingerprinting Coupled with UHPLC-DAD-Quadrupole-Orbitrap-MS and the Antioxidant Activity In Vitro.

PubMed

Reheman, Ayinuer; Aisa, Haji Akber; Ma, Qing Ling; Nijat, Dilaram; Abdulla, Rahima

2018-01-01

By merging a high-performance liquid chromatography diode array detector (HPLC-DAD) method with high-performance thin-layer chromatography (HPTLC), an assay was developed for chemical fingerprinting and quantitative analysis of traditional medicine Majun Mupakhi ELA (MME), and constituent compounds were identified using HPLC coupled with UHPLC-DAD-Quadrupole-Orbitrap-MS method. In addition, the antioxidant capacity of MME was assessed based on the ability of components to scavenge radicals using in vitro method. Using a HPLC-DAD method with HPTLC easily validated the chemical fingerprinting results and quantified three characteristic components, namely, gallic acid (1), daidzein (2), and icariin (3), in commercial MMEs. The three compounds presented excellent regression values ( R 2 = 0.9999) in the ranges of the test and the method recovery was in the range from 100.49% to 100.68%. The fingerprints had 27 common characteristic peaks, of which 13 were verified by rapid UHPLC-DAD-Q-Orbitrap-MS analysis. In vitro antioxidant assays rapidly assessed and contrasted antioxidant activity or the free radical scavenging activity of the main polyphenolic classes in MMEs, and the antioxidant capacity was mostly affected by the presence of gallic acid. Thus, this study establishes a powerful and meaningful approach for MME quality control and for assessing in vitro antioxidant activity.

A Review of Molecular-Level Mechanism of Membrane Degradation in the Polymer Electrolyte Fuel Cell

PubMed Central

Ishimoto, Takayoshi; Koyama, Michihisa

2012-01-01

Chemical degradation of perfluorosulfonic acid (PFSA) membrane is one of the most serious problems for stable and long-term operations of the polymer electrolyte fuel cell (PEFC). The chemical degradation is caused by the chemical reaction between the PFSA membrane and chemical species such as free radicals. Although chemical degradation of the PFSA membrane has been studied by various experimental techniques, the mechanism of chemical degradation relies much on speculations from ex-situ observations. Recent activities applying theoretical methods such as density functional theory, in situ experimental observation, and mechanistic study by using simplified model compound systems have led to gradual clarification of the atomistic details of the chemical degradation mechanism. In this review paper, we summarize recent reports on the chemical degradation mechanism of the PFSA membrane from an atomistic point of view. PMID:24958288

Chemicals Compositions, Antioxidant and Anti-Inflammatory Activity of Cynara scolymus Leaves Extracts, and Analysis of Major Bioactive Polyphenols by HPLC

PubMed Central

Ben Salem, Maryem; Athmouni, Khaled; Ksouda, Kamilia; Dhouibi, Raouia; Sahnoun, Zouheir; Hammami, Serria; Zeghal, Khaled Mounir

2017-01-01

Objective. Artichoke (Cynara scolymus L.) was one of the plant remedies for primary health care. The present study was focused on the determination of chemical composition, antioxidant activities, and anti-inflammatory activity and on analyzing its major bioactive polyphenols by HPLC. Methods. Artichoke Leaves Extracts (ALE) were analyzed for proximate analysis and phytochemical and antioxidant activity by several methods such as DDPH, ABTS, FRAP, and beta-carotene bleaching test. The carrageenan (Carr) model induced paw oedema in order to investigate the anti-inflammatory activity. Identification and quantification of bioactive polyphenols compounds were done by HPLC method. The oxidative stress parameters were determined; CAT, SOD, GSH, MDA, and AOPP activities and the histopathological examination were also performed. Results. It was noted that EtOH extract of ALE contained the highest phenolic, flavonoid, and tannin contents and the strongest antioxidants activities including DDPH (94.23%), ABTS (538.75 mmol), FRAP assay (542.62 umol), and β-carotene bleaching (70.74%) compared to the other extracts of ALE. Administration of EtOH extract at dose 400 mg/kg/bw exhibited a maximum inhibition of inflammation induced by Carr for 3 and 5 hours compared to reference group Indomethacin (Indo). Conclusion. ALE displayed high potential as natural source of minerals and phytochemicals compounds with antioxidant and anti-inflammatory properties. PMID:28539965

Chemicals Compositions, Antioxidant and Anti-Inflammatory Activity of Cynara scolymus Leaves Extracts, and Analysis of Major Bioactive Polyphenols by HPLC.

PubMed

Ben Salem, Maryem; Affes, Hanen; Athmouni, Khaled; Ksouda, Kamilia; Dhouibi, Raouia; Sahnoun, Zouheir; Hammami, Serria; Zeghal, Khaled Mounir

2017-01-01

Objective . Artichoke ( Cynara scolymus L.) was one of the plant remedies for primary health care. The present study was focused on the determination of chemical composition, antioxidant activities, and anti-inflammatory activity and on analyzing its major bioactive polyphenols by HPLC. Methods . Artichoke Leaves Extracts (ALE) were analyzed for proximate analysis and phytochemical and antioxidant activity by several methods such as DDPH, ABTS, FRAP, and beta-carotene bleaching test. The carrageenan (Carr) model induced paw oedema in order to investigate the anti-inflammatory activity. Identification and quantification of bioactive polyphenols compounds were done by HPLC method. The oxidative stress parameters were determined; CAT, SOD, GSH, MDA, and AOPP activities and the histopathological examination were also performed. Results . It was noted that EtOH extract of ALE contained the highest phenolic, flavonoid, and tannin contents and the strongest antioxidants activities including DDPH (94.23%), ABTS (538.75 mmol), FRAP assay (542.62 umol), and β -carotene bleaching (70.74%) compared to the other extracts of ALE. Administration of EtOH extract at dose 400 mg/kg/bw exhibited a maximum inhibition of inflammation induced by Carr for 3 and 5 hours compared to reference group Indomethacin (Indo). Conclusion . ALE displayed high potential as natural source of minerals and phytochemicals compounds with antioxidant and anti-inflammatory properties.

Enhanced formulations for neutralization of chemical, biological and industrial toxants

DOEpatents

Tucker, Mark D [Albuqueque, NM

2008-06-24

An enhanced formulation and method of making that neutralizes the adverse health effects of both chemical and biological compounds, especially chemical warfare (CW) and biological warfare (BW) agents, and toxic industrial chemicals. The enhanced formulation according to the present invention is non-toxic and non-corrosive and can be delivered by a variety of means and in different phases. The formulation provides solubilizing compounds that serve to effectively render the chemical and biological compounds, particularly CW and BW compounds, susceptible to attack, and at least one reactive compound that serves to attack (and detoxify or kill) the compound. The formulation includes at least one solubilizing agent, a reactive compound, a bleaching activator and water.

Quantum chemical investigation of levofloxacin-boron complexes: A computational approach

NASA Astrophysics Data System (ADS)

Sayin, Koray; Karakaş, Duran

2018-04-01

Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best level is determined as M062X/6-31 + G(d) by comparison of experimental and calculated results of complex (1). The other complexes are optimized by using the best level. Structural properties, IR and NMR spectrum are examined in detail. Biological activities of mentioned complexes are investigated by some quantum chemical descriptors and molecular docking analyses. As a result, biological activities of complex (2) and (4) are close to each other and higher than those of other complexes. Additionally, NLO properties of mentioned complexes are investigated by some quantum chemical parameters. It is found that complex (3) is the best candidate for NLO applications.

Non-thermal hydrogen plasma processing effectively increases the antibacterial activity of graphene oxide

NASA Astrophysics Data System (ADS)

Ke, Zhigang; Ma, Yulong; Zhu, Zhongjie; Zhao, Hongwei; Wang, Qi; Huang, Qing

2018-01-01

Graphene-based materials (GMs) are promising antibacterial agents which provide an alternative route to treat pathogenic bacteria with resistance to conventional antibiotics. To further improve their antibacterial activity, many methods have been developed to functionalize the GMs with chemicals. However, the application of additional chemicals may pose potential risks to the environment and human being. Herein, a radio-frequency-driven inductively coupled non-thermal hydrogen plasma was used to treat and reduce graphene oxide (GO) without using any other chemicals, and we found that the plasma-reduced GO (prGO) is with significantly higher bactericidal activity against Escherichia coli. The mechanism of the increased antibacterial activity of prGO is due to that plasma processing breaks down the GO sheets into smaller layers with more rough surface defects, which can thus induce more destructive membrane damages to the bacteria. This work sets another good example, showing that plasma processing is a green and low-cost alternative for GM modification for biomedical applications.

Characteristics and antioxidant of Ulva intestinalis sulphated polysaccharides extracted with different solvents.

PubMed

Peasura, Napassorn; Laohakunjit, Natta; Kerdchoechuen, Orapin; Wanlapa, Sorada

2015-11-01

Ulva intestinalis, a tubular green seaweed, is a rich source of nutrient, especially sulphated polysaccharides. Sulphated polysaccharides from U. intestinalis were extracted with distilled water, 0.1N HCl, and 0.1N NaOH at 80°C for 1, 3, 6, 12, and 24h to study the effect of the extraction solvent and time on their chemical composition and antioxidant activity. Different types of solvents and extraction time had a significant influence on the chemical characteristics and antioxidant activity (p<0.05). Monosaccharide composition and FT-IR spectra analyses revealed that sulphated polysaccharides from all solvent extractions have a typical sugar backbone (glucose, rhamnose, and sulphate attached at C-2 or C-3 of rhamnose). Sulphated polysaccharides extracted with acid exhibited greater antioxidant activity than did those extracted with distilled water and alkali. The results indicated that solvent extraction could be an efficacious method for enhancing antioxidant activity by distinct molecular weight and chemical characteristic of sulphated polysaccharides. Copyright © 2015 Elsevier B.V. All rights reserved.

Chemical and biomolecular analyses to discriminate three taxa of Pistacia genus from Sardinia Island (Italy) and their antifungal activity.

PubMed

Marengo, Arianna; Piras, Alessandra; Falconieri, Danilo; Porcedda, Silvia; Caboni, Pierluigi; Cortis, Pierluigi; Foddis, Caterina; Loi, Claudia; Gonçalves, Maria José; Salgueiro, Lígia; Maxia, Andrea

2017-09-20

This work reports the results and the comparison concerning the chemical and biomolecular analyses and the antifungal activity of three wild Pistacia species (Anacardiaceae) from Sardinia. Volatile oils from leaves and twigs of Pistacia x saportae, Pistacia lentiscus and Pistacia terebinthus were characterised using GC-FID and GC-MS techniques and tested against some fungal strains. Two DNA nuclear regions (ITS and 5S-rRNA-NTS) were amplified through PCR technique and sequenced. The three **Pistacia have similar chemical profile, although there are some important quantitative differences. The analysis of ITS and 5S-rRNA-NTS regions, reveals a species-specific nucleotide variation among the three **taxa. This method could emerge as a powerful tool for the species identification, especially because the discrimination of these three **taxa appears difficult for non-expert botanists. Concerning the antifungal activity, P. lentiscus and P. x saportae show the highest activity against Cryptococcus neoformans, with a MIC value of 0.32 μL/mL.

Structural analysis and anticoagulant activities of two sulfated polysaccharides from the sea cucumber Holothuria coluber.

PubMed

Yang, Wenjiao; Cai, Ying; Yin, Ronghua; Lin, Lisha; Li, Zhongkun; Wu, Mingyi; Zhao, Jinhua

2018-05-01

Sulfated polysaccharides such as fucosylated glycosaminoglycan and fucan sulfate from echinoderm possess complex chemical structure and various biological activities. The two sulfated polysaccharides were purified from the low-value sea cucumber Holothuria coluber. Their physicochemical properties and chemical structures were analyzed and characterized by chemical and instrumental methods. Structural analysis clarified that the sea cucumber fucosylated glycosaminoglycan contains a chondroitin sulfate-like backbone and fucosyl branches with four various sulfation patterns. The fucan sulfate with molecular weight of 64.6 kDa comprises a central core of regular α(1 → 4)-linked tetrasaccharide repeating units, each of which is linked by a 4-O-sulfated fucose residue. Anticoagulant assays indicated that these sulfated polysaccharides possessed strong APTT prolonging activities and intrinsic factor Xase inhibitory activities, both of which decreased with the reduction of their molecular weights. Our results expand knowledge on the structural types of sulfated polysaccharides from sea cucumbers and further illustrate their functionality. Copyright © 2018. Published by Elsevier B.V.

Optimization of biological and instrumental detection of explosives and ignitable liquid residues including canines, SPME/ITMS and GC/MSn

NASA Astrophysics Data System (ADS)

Furton, Kenneth G.; Harper, Ross J.; Perr, Jeannette M.; Almirall, Jose R.

2003-09-01

A comprehensive study and comparison is underway using biological detectors and instrumental methods for the rapid detection of ignitable liquid residues (ILR) and high explosives. Headspace solid phase microextraction (SPME) has been demonstrated to be an effective sampling method helping to identify active odor signature chemicals used by detector dogs to locate forensic specimens as well as a rapid pre-concentration technique prior to instrumental detection. Common ignitable liquids and common military and industrial explosives have been studied including trinitrotoluene, tetryl, RDX, HMX, EGDN, PETN and nitroglycerine. This study focuses on identifying volatile odor signature chemicals present, which can be used to enhance the level and reliability of detection of ILR and explosives by canines and instrumental methods. While most instrumental methods currently in use focus on particles and on parent organic compounds, which are often involatile, characteristic volatile organics are generally also present and can be exploited to enhance detection particularly for well-concealed devices. Specific examples include the volatile odor chemicals 2-ethyl-1-hexanol and cyclohexanone, which are readily available in the headspace of the high explosive composition C-4; whereas, the active chemical cyclo-1,3,5-trimethylene-2,4,6-trinitramine (RDX) is not. The analysis and identification of these headspace 'fingerprint' organics is followed by double-blind dog trials of the individual components using certified teams in an attempt to isolate and understand the target compounds to which dogs are sensitive. Studies to compare commonly used training aids with the actual target explosive have also been undertaken to determine their suitability and effectiveness. The optimization of solid phase microextraction (SPME) combined with ion trap mobility spectrometry (ITMS) and gas chromatography/mass spectrometry/mass spectrometry (GC/MSn) is detailed including interface development and comparisons of limits of detection. These instrumental methods are being optimized in order to detect the same target odor chemicals used by detector dogs to reliably locate explosives and ignitable liquids.

Online screening of nitric oxide scavengers in natural products using high performance liquid chromatography coupled with tandem diode array and fluorescence detection.

PubMed

Li, Dapeng; Wang, Ting; Guo, Yujie; Hu, Yuanjia; Yu, Boyang; Qi, Jin

2015-12-18

Nitric oxide (NO) is an important cellular signaling molecule with extensive physiological and pathophysiological effects. NO scavengers have the potential to treat inflammation, septic shock and other related diseases, and numerous examples have been chemically synthesized or isolated from natural products. The chemical diversity of natural products, however, means that a huge effort is necessary to efficiently screen and identify bioactive compounds, especially NO scavengers. In this article, we propose an effective analytical method to screen for NO scavengers in three natural products using an online system that couples high performance liquid chromatography with tandem diode array and fluorescence detection (HPLC-DAD-FLD). Eighteen compounds from radix of Scutellaria baicalensis Georgi and green tea displayed significant NO scavenging activity whereas components of Pueraria lobata (Willd.) Ohwi had no discernable activity. The structures of the active compounds were elucidated using Agilent Accurate-Mass Q-TOF LC/MS system. Preliminary analysis of structure-activity relationships indicated that, in flavonoids, a 2,3-double bond and a 3-H atom or a 3-OH group are essential for activity. In tannins, poly-hydroxyl groups are important for NO scavenging activity. Method validation indicated that the newly developed method is both reliable and repeatable. The online method that we present provides a simple, rapid and effective way to identify and characterize NO scavengers present in natural products. Copyright © 2015 Elsevier B.V. All rights reserved.

Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome

PubMed Central

Low, Yen S; Caster, Ola; Bergvall, Tomas; Fourches, Denis; Zang, Xiaoling; Norén, G Niklas; Rusyn, Ivan; Edwards, Ralph

2016-01-01

Objective Quantitative Structure-Activity Relationship (QSAR) models can predict adverse drug reactions (ADRs), and thus provide early warnings of potential hazards. Timely identification of potential safety concerns could protect patients and aid early diagnosis of ADRs among the exposed. Our objective was to determine whether global spontaneous reporting patterns might allow chemical substructures associated with Stevens-Johnson Syndrome (SJS) to be identified and utilized for ADR prediction by QSAR models. Materials and Methods Using a reference set of 364 drugs having positive or negative reporting correlations with SJS in the VigiBase global repository of individual case safety reports (Uppsala Monitoring Center, Uppsala, Sweden), chemical descriptors were computed from drug molecular structures. Random Forest and Support Vector Machines methods were used to develop QSAR models, which were validated by external 5-fold cross validation. Models were employed for virtual screening of DrugBank to predict SJS actives and inactives, which were corroborated using knowledge bases like VigiBase, ChemoText, and MicroMedex (Truven Health Analytics Inc, Ann Arbor, Michigan). Results We developed QSAR models that could accurately predict if drugs were associated with SJS (area under the curve of 75%–81%). Our 10 most active and inactive predictions were substantiated by SJS reports (or lack thereof) in the literature. Discussion Interpretation of QSAR models in terms of significant chemical descriptors suggested novel SJS structural alerts. Conclusions We have demonstrated that QSAR models can accurately identify SJS active and inactive drugs. Requiring chemical structures only, QSAR models provide effective computational means to flag potentially harmful drugs for subsequent targeted surveillance and pharmacoepidemiologic investigations. PMID:26499102

ADHESIVES WITH DIFFERENT PHS: EFFECT ON THE MTBS OF CHEMICALLY ACTIVATED AND LIGHT-ACTIVATED COMPOSITES TO HUMAN DENTIN

PubMed Central

Mallmann, André; de Melo, Renata Marques; Estrela, Verbênia; Pelogia, Fernanda; Campos, Laura; Bottino, Marco Antonio; Valandro, Luiz Felipe

2007-01-01

Purpose: To evaluate the bond strength between human dentin and composites, using two light-activated single-bottle total-etch adhesive systems with different pHs combined with chemically activated and light-activated-composites. The tested hypothesis was that the dentin bond strength is not influenced by an adhesive system of low pH, combined with chemically activated or light-activated composites. Material and Method: Flat dentin surfaces of twenty-eight human third molars were allocated in 4 groups (n=7), depending on the adhesive system: (One Step Plus-OS and Prime & Bond NT-PB) and composite (light-activated Filtek Z-100 [Z100] and chemically activated Bisfil 2B [B2B]). Each adhesive system was applied on acid-etched dentin and then one of the composites was added to form a 5 mm-high resin block. The specimens were stored in tap water (37°C/24 h) and sectioned into two axes, x and y. This was done with a diamond disk under coolant irrigation to obtain beams with a cross-section area of approximately 0.8 mm2. Each specimen was then attached to a custom-made device and submitted to the microtensile test (1 mm.min−1). Data were analyzed using two-way ANOVA and Tukey’s tests (p<0.05). Results: The anticipated hypothesis was not confirmed (p<0.0001). The bond strengths (MPa) were not statistically different between the two adhesive systems when light-activated composite was used (OS+Z100 = 24.7±7.1ª; PB+Z100 = 23.8±5.7ª). However, with use of the chemically activated composite (B2B), PB (7.8±3.6b MPa) showed significantly lower dentin bond strengths than OS (32.2±7.6ª). Conclusion: The low pH of the adhesive system can affect the bond of chemically activated composite to dentin. On the other hand, under the present conditions, the low pH did not seem to affect the bond of light-activated composites to dentin significantly. PMID:19089142

Improved Dielectric Properties via Mechano-Chemical Activation in Ba0.80Pb0.20TiO3 Ceramics

NASA Astrophysics Data System (ADS)

Kumar, Parveen; Rani, Renu; Singh, Sangeeta; Juneja, J. K.; Prakash, Chandra; Raina, K. K.

2011-12-01

The present report is about the preparation and dielectric properties of commonly used Ba0.80Pb0.20TiO3 (BPT) ferroelectric ceramic via Mechano-Chemical Activation (MCA). Results were compared by the BPT sample prepared by conventional solid state method. The BPT sample prepared via MCA technique was found to have decreased tetragonality, dielectric constant value (ɛRT = 450 and ɛmax = 6170) approximately double the value for sample prepared by conventional method (ɛRT = 260 and ɛmax = 3275). Also, the sample prepared by MCA was found to be less frequency dependent. Thus, the BPT sample prepared via MCA is more suitable for capacitor applications requiring lesser frequency dependency than the conventionally prepared BPT sample.

Rhodium(II) metallopeptide catalyst design enables fine control in selective functionalization of natural SH3 domains.

PubMed

Vohidov, Farrukh; Coughlin, Jane M; Ball, Zachary T

2015-04-07

Chemically modified proteins are increasingly important for use in fundamental biophysical studies, chemical biology, therapeutic protein development, and biomaterials. However, chemical methods typically produce heterogeneous labeling and cannot approach the exquisite selectivity of enzymatic reactions. While bioengineered methods are sometimes an option, selective reactions of natural proteins remain an unsolved problem. Here we show that rhodium(II) metallopeptides combine molecular recognition with promiscuous catalytic activity to allow covalent decoration of natural SH3 domains, depending on choice of catalyst but independent of the specific residue present. A metallopeptide catalyst succeeds in modifying a single SH3-containing kinase at endogenous concentrations in prostate cancer (PC-3) cell lysate. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

In vitro test systems supporting the development of improved pest control methods: a case study with chemical mixtures and bivalve biofoulers.

PubMed

Silva, Carlos; Nunes, Bruno; Nogueira, António Ja; Gonçalves, Fernando; Pereira, Joana L

2016-11-01

Using the bivalve macrofouler Corbicula fluminea, the suitability of in vitro testing as a stepping stone towards the improvement of control methods based on chemical mixtures was addressed in this study. In vitro cholinesterase (ChE) activity inhibition following single exposure of C. fluminea tissue to four model chemicals (the organophosphates dimethoate and dichlorvos, copper and sodium dodecyl phosphate [SDS]) was first assessed. Consequently, mixtures of dimethoate with copper and dichlorvos with SDS were tested and modelled; mixtures with ChE revealed synergistic interactions for both chemical pairs. These synergic combinations were subsequently validated in vivo and the increased control potential of these selected combinations was verified, with gains of up to 50% in C. fluminea mortality relative to corresponding single chemical treatments. Such consistency supports the suitability of using time- and cost-effective surrogate testing platforms to assist the development of biofouling control strategies incorporating mixtures.

Active Problem Solving and Applied Research Methods in a Graduate Course on Numerical Methods

ERIC Educational Resources Information Center

Maase, Eric L.; High, Karen A.

2008-01-01

"Chemical Engineering Modeling" is a first-semester graduate course traditionally taught in a lecture format at Oklahoma State University. The course as taught by the author for the past seven years focuses on numerical and mathematical methods as necessary skills for incoming graduate students. Recent changes to the course have included Visual…

Universal cements: dual activated and chemically activated

PubMed Central

de Lima, Eliane; Santos, Ricardo; Durão, Márcia; Nascimento, Armiliana; Braz, Rodivan

2016-01-01

Abstract Objective: The aim of the present study was to assess the bond strength of universal cements cured either dually or chemically only. Methods: Three cements were assessed using different types of application: dual activated (DA) or chemically activated (CA). In total 80 dentin blocks were used, obtained through the enamel wear of the lingual and buccal surfaces of bovine incisors. Standard cone-shaped cavity preparations were created using diamond burs. Subsequently, indirect restoration blocks were designed with Filtek Z350 (3M ESPE) composite resin. The teeth were divided into two groups (DA and CA) and then subdivided into four subgroups (n = 10) prior to cementation with the respective products: Duo-Link (Bisco); RelyX Ultimate (3M ESPE); Nexus 3 (Kerr) and conventional RelyX ARC (3M ESPE) as the control. The cementation in the PA group was applied following the manufacturer’s instructions. The CA group was cemented in a darkroom to avoid exposure to light. They were stored in distilled water at 37 °C for 24 h and submitted to the push-out test. Data were analyzed by two-way ANOVA and Tukey’s post-hoc test (p < .05). Results: The greatest bond strength results were obtained for photoactivated universal cements. Conclusion: Chemical activation is not sufficient to ensure acceptable bond strength. PMID:28642922

Antioxidant activity of food constituents: an overview.

PubMed

Gülçin, İlhami

2012-03-01

Recently, there has been growing interest in research into the role of plant-derived antioxidants in food and human health. The beneficial influence of many foodstuffs and beverages including fruits, vegetables, tea, coffee, and cacao on human health has been recently recognized to originate from their antioxidant activity. For this purpose, the most commonly methods used in vitro determination of antioxidant capacity of food constituents are reviewed and presented. Also, the general chemistry underlying the assays in the present paper was clarified. Hence, this overview provides a basis and rationale for developing standardized antioxidant capacity methods for the food, nutraceutical, and dietary supplement industries. In addition, the most important advantages and shortcomings of each method were detected and highlighted. The chemical principles of these methods are outlined and critically discussed. The chemical principles of methods of 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulphonate) radical (ABTS(·+)) scavenging, 1,1-diphenyl-2-picrylhydrazyl (DPPH(·)) radical scavenging, Fe(3+)-Fe(2+) transformation assay, ferric reducing antioxidant power (FRAP) assay, cupric ions (Cu(2+)) reducing power assay (Cuprac), Folin-Ciocalteu reducing capacity (FCR assay), peroxyl radical scavenging, superoxide anion radical (O (2) (·-)) scavenging, hydrogen peroxide (H(2)O(2)) scavenging, hydroxyl radical (OH(·)) scavenging, singlet oxygen ((1)O(2)) quenching assay and nitric oxide radical (NO(·)) scavenging assay are outlined and critically discussed. Also, the general antioxidant aspects of main food components were discussed by a number of methods which are currently used for detection of antioxidant properties food components. This review consists of two main sections. The first section is devoted to main components in the foodstuffs and beverages. The second general section is some definitions of the main antioxidant methods commonly used for determination of antioxidant activity of components in the foodstuffs and beverages. In addition, there are given some chemical and kinetic basis and technical details of the used methods.

Spatial Control of Cell Transfection Using Soluble or Solid-Phase Redox Agents and a Redox-Active Ferrocenyl Lipid

PubMed Central

Aytar, Burcu S.; Muller, John P. E.; Kondo, Yukishige; Abbott, Nicholas L.; Lynn, David M.

2013-01-01

We report principles for active, user-defined control over the locations and timing with which DNA is expressed in cells. Our approach exploits unique properties of a ferrocenyl cationic lipid that is inactive when oxidized, but active when chemically reduced. We show that methods that exert spatial control over the administration of reducing agents can lead to local activation of lipoplexes and spatial control over gene expression. The versatility of this approach is demonstrated using both soluble and solid-phase reducing agents. These methods provide control over cell transfection, including methods for remote activation and the patterning of expression using solid-phase redox agents, that are difficult to achieve using conventional lipoplexes. PMID:23965341

Spatial control of cell transfection using soluble or solid-phase redox agents and a redox-active ferrocenyl lipid.

PubMed

Aytar, Burcu S; Muller, John P E; Kondo, Yukishige; Abbott, Nicholas L; Lynn, David M

2013-09-11

We report principles for active, user-defined control over the locations and timing with which DNA is expressed in cells. Our approach exploits unique properties of a ferrocenyl cationic lipid that is inactive when oxidized, but active when chemically reduced. We show that methods that exert spatial control over the administration of reducing agents can lead to local activation of lipoplexes and spatial control over gene expression. The versatility of this approach is demonstrated using both soluble and solid-phase reducing agents. These methods provide control over cell transfection, including methods for remote activation and the patterning of expression using solid-phase redox agents, that are difficult to achieve using conventional lipoplexes.

A critical analysis of the degree of conversion of resin-based luting cements

PubMed Central

NORONHA FILHO, Jaime Dutra; BRANDÃO, Natasha Lamego; POSKUS, Laiza Tatiana; GUIMARÃES, José Guilherme Antunes; da SILVA, Eduardo Moreira

2010-01-01

Objective This study analyzed the degree of conversion (DC%) of four resin-based cements (All Ceram, Enforce, Rely X ARC and Variolink II) activated by two modes (chemical and dual), and evaluated the decrease of DC% in the dual mode promoted by the interposition of a 2.0-mm-thick IPS Empress 2 disc. Material and Methods In the chemical activation, the resin-based cements were prepared by mixing equal amounts of base and catalyst pastes. In the dual activation, after mixing, the cements were light-activated at 650 mW/cm2 for 40 s. In a third group, the cements were lightactivated through a 2.0-mm-thick IPS Empress 2 disc. The DC% was evaluated in a FT-IR spectrometer equipped with an attenuated total reflectance crystal (ATR). The data were analyzed by two-way ANOVA and Tukey's HSD test. Results For all resin-based cements, the DC% was significantly higher with dual activation, followed by dual activation through IPS Empress 2, and chemical activation (p<0.05). Irrespective of the activation mode, Rely X presented the highest DC% (p<0.05). Chemically activated Variolink and All Ceram showed the worst results (p<0.05). The DC% decreased significantly when activation was performed through a 2.0-mm-thick IPS Empress 2 disc (p<0.05). Conclusions The results of the present study suggest that resin-based cements could present low DC% when the materials are dually activated through 2.0 mm of reinforced ceramic materials with translucency equal to or less than that of IPS-Empress 2. PMID:21085798

Identification of new candidate drugs for lung cancer using chemical-chemical interactions, chemical-protein interactions and a K-means clustering algorithm.

PubMed

Lu, Jing; Chen, Lei; Yin, Jun; Huang, Tao; Bi, Yi; Kong, Xiangyin; Zheng, Mingyue; Cai, Yu-Dong

2016-01-01

Lung cancer, characterized by uncontrolled cell growth in the lung tissue, is the leading cause of global cancer deaths. Until now, effective treatment of this disease is limited. Many synthetic compounds have emerged with the advancement of combinatorial chemistry. Identification of effective lung cancer candidate drug compounds among them is a great challenge. Thus, it is necessary to build effective computational methods that can assist us in selecting for potential lung cancer drug compounds. In this study, a computational method was proposed to tackle this problem. The chemical-chemical interactions and chemical-protein interactions were utilized to select candidate drug compounds that have close associations with approved lung cancer drugs and lung cancer-related genes. A permutation test and K-means clustering algorithm were employed to exclude candidate drugs with low possibilities to treat lung cancer. The final analysis suggests that the remaining drug compounds have potential anti-lung cancer activities and most of them have structural dissimilarity with approved drugs for lung cancer.

A Multiplexed Assay for Determination of Neurotoxicant Effects on Spontaneous Network Activity and Viability from Microelectrode Arrays.

EPA Science Inventory

Microelectrode array (MEA) recordings are increasingly being used as an in vitro method to detect and characterize the ability of drugs, chemicals and particles to cause neurotoxicity. While effects of compounds on spontaneous network activity is easily determined by MEA recordin...

Current limitations and a path forward to improve testing for the environmental assessment of endocrine active substances-presentation

EPA Science Inventory

To assess the hazards and risks of possible endocrine active chemicals (EACs), there is a need for robust, validated test methods that detect perturbations of endocrine pathways and provide reliable information for evaluating potential adverse effects on apical endpoints. One iss...

Identification of modulators of the nuclear receptor peroxisome proliferator-activated receptor α (PPARα) in a mouse liver gene expression compendium.

PubMed

Oshida, Keiyu; Vasani, Naresh; Thomas, Russell S; Applegate, Dawn; Rosen, Mitch; Abbott, Barbara; Lau, Christopher; Guo, Grace; Aleksunes, Lauren M; Klaassen, Curtis; Corton, J Christopher

2015-01-01

The nuclear receptor family member peroxisome proliferator-activated receptor α (PPARα) is activated by therapeutic hypolipidemic drugs and environmentally-relevant chemicals to regulate genes involved in lipid transport and catabolism. Chronic activation of PPARα in rodents increases liver cancer incidence, whereas suppression of PPARα activity leads to hepatocellular steatosis. Analytical approaches were developed to identify biosets (i.e., gene expression differences between two conditions) in a genomic database in which PPARα activity was altered. A gene expression signature of 131 PPARα-dependent genes was built using microarray profiles from the livers of wild-type and PPARα-null mice after exposure to three structurally diverse PPARα activators (WY-14,643, fenofibrate and perfluorohexane sulfonate). A fold-change rank-based test (Running Fisher's test (p-value ≤ 10(-4))) was used to evaluate the similarity between the PPARα signature and a test set of 48 and 31 biosets positive or negative, respectively for PPARα activation; the test resulted in a balanced accuracy of 98%. The signature was then used to identify factors that activate or suppress PPARα in an annotated mouse liver/primary hepatocyte gene expression compendium of ~1850 biosets. In addition to the expected activation of PPARα by fibrate drugs, di(2-ethylhexyl) phthalate, and perfluorinated compounds, PPARα was activated by benzofuran, galactosamine, and TCDD and suppressed by hepatotoxins acetaminophen, lipopolysaccharide, silicon dioxide nanoparticles, and trovafloxacin. Additional factors that activate (fasting, caloric restriction) or suppress (infections) PPARα were also identified. This study 1) developed methods useful for future screening of environmental chemicals, 2) identified chemicals that activate or suppress PPARα, and 3) identified factors including diets and infections that modulate PPARα activity and would be hypothesized to affect chemical-induced PPARα activity.

Identification of Modulators of the Nuclear Receptor Peroxisome Proliferator-Activated Receptor α (PPARα) in a Mouse Liver Gene Expression Compendium

PubMed Central

Oshida, Keiyu; Vasani, Naresh; Thomas, Russell S.; Applegate, Dawn; Rosen, Mitch; Abbott, Barbara; Lau, Christopher; Guo, Grace; Aleksunes, Lauren M.; Klaassen, Curtis; Corton, J. Christopher

2015-01-01

The nuclear receptor family member peroxisome proliferator-activated receptor α (PPARα) is activated by therapeutic hypolipidemic drugs and environmentally-relevant chemicals to regulate genes involved in lipid transport and catabolism. Chronic activation of PPARα in rodents increases liver cancer incidence, whereas suppression of PPARα activity leads to hepatocellular steatosis. Analytical approaches were developed to identify biosets (i.e., gene expression differences between two conditions) in a genomic database in which PPARα activity was altered. A gene expression signature of 131 PPARα-dependent genes was built using microarray profiles from the livers of wild-type and PPARα-null mice after exposure to three structurally diverse PPARα activators (WY-14,643, fenofibrate and perfluorohexane sulfonate). A fold-change rank-based test (Running Fisher’s test (p-value ≤ 10-4)) was used to evaluate the similarity between the PPARα signature and a test set of 48 and 31 biosets positive or negative, respectively for PPARα activation; the test resulted in a balanced accuracy of 98%. The signature was then used to identify factors that activate or suppress PPARα in an annotated mouse liver/primary hepatocyte gene expression compendium of ~1850 biosets. In addition to the expected activation of PPARα by fibrate drugs, di(2-ethylhexyl) phthalate, and perfluorinated compounds, PPARα was activated by benzofuran, galactosamine, and TCDD and suppressed by hepatotoxins acetaminophen, lipopolysaccharide, silicon dioxide nanoparticles, and trovafloxacin. Additional factors that activate (fasting, caloric restriction) or suppress (infections) PPARα were also identified. This study 1) developed methods useful for future screening of environmental chemicals, 2) identified chemicals that activate or suppress PPARα, and 3) identified factors including diets and infections that modulate PPARα activity and would be hypothesized to affect chemical-induced PPARα activity. PMID:25689681

Use of statistical and neural net approaches in predicting toxicity of chemicals.

PubMed

Basak, S C; Grunwald, G D; Gute, B D; Balasubramanian, K; Opitz, D

2000-01-01

Hierarchical quantitative structure-activity relationships (H-QSAR) have been developed as a new approach in constructing models for estimating physicochemical, biomedicinal, and toxicological properties of interest. This approach uses increasingly more complex molecular descriptors in a graduated approach to model building. In this study, statistical and neural network methods have been applied to the development of H-QSAR models for estimating the acute aquatic toxicity (LC50) of 69 benzene derivatives to Pimephales promelas (fathead minnow). Topostructural, topochemical, geometrical, and quantum chemical indices were used as the four levels of the hierarchical method. It is clear from both the statistical and neural network models that topostructural indices alone cannot adequately model this set of congeneric chemicals. Not surprisingly, topochemical indices greatly increase the predictive power of both statistical and neural network models. Quantum chemical indices also add significantly to the modeling of this set of acute aquatic toxicity data.

Methods of chemically converting first materials to second materials utilizing hybrid-plasma systems

DOEpatents

Kong, Peter C.; Grandy, Jon D.

2002-01-01

In one aspect, the invention encompasses a method of chemically converting a first material to a second material. A first plasma and a second plasma are formed, and the first plasma is in fluid communication with the second plasma. The second plasma comprises activated hydrogen and oxygen, and is formed from a water vapor. A first material is flowed into the first plasma to at least partially ionize at least a portion of the first material. The at least partially ionized first material is flowed into the second plasma to react at least some components of the first material with at least one of the activated hydrogen and activated oxygen. Such converts at least some of the first material to a second material. In another aspect, the invention encompasses a method of forming a synthetic gas by flowing a hydrocarbon-containing material into a hybrid-plasma system. In yet another aspect, the invention encompasses a method of degrading a hydrocarbon-containing material by flowing such material into a hybrid-plasma system. In yet another aspect, the invention encompasses a method of releasing an inorganic component of a complex comprising the inorganic component and an other component, wherein the complex is flowed through a hybrid-plasma system.

Shelf-life of a 2.5% sodium hypochlorite solution as determined by Arrhenius equation.

PubMed

Nicoletti, Maria Aparecida; Siqueira, Evandro Luiz; Bombana, Antonio Carlos; Oliveira, Gabriella Guimarães de

2009-01-01

Accelerated stability tests are indicated to assess, within a short time, the degree of chemical degradation that may affect an active substance, either alone or in a formula, under normal storage conditions. This method is based on increased stress conditions to accelerate the rate of chemical degradation. Based on the equation of the straight line obtained as a function of the reaction order (at 50 and 70 degrees C) and using Arrhenius equation, the speed of the reaction was calculated for the temperature of 20 degrees C (normal storage conditions). This model of accelerated stability test makes it possible to predict the chemical stability of any active substance at any given moment, as long as the method to quantify the chemical substance is available. As an example of the applicability of Arrhenius equation in accelerated stability tests, a 2.5% sodium hypochlorite solution was analyzed due to its chemical instability. Iodometric titration was used to quantify free residual chlorine in the solutions. Based on data obtained keeping this solution at 50 and 70 degrees C, using Arrhenius equation and considering 2.0% of free residual chlorine as the minimum acceptable threshold, the shelf-life was equal to 166 days at 20 degrees C. This model, however, makes it possible to calculate shelf-life at any other given temperature.

Survey of microbial degradation of asphalts with notes on relationship to nuclear waste management

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

ZoBell, C.E.; Molecke, M.A.

1978-12-01

A survey has been made of the microbial degradation of asphalts. Topics covered include chemical and physical properties of asphalts, their chemical stability, methods of demonstrating their microbial degradation, and environmental extremes for microbial activity based on existing literature. Specific concerns for the use of asphalt in nuclear waste management, plus potential effects and consequences thereof are discussed. 82 references.

Prediction of Radical Scavenging Activities of Anthocyanins Applying Adaptive Neuro-Fuzzy Inference System (ANFIS) with Quantum Chemical Descriptors

PubMed Central

Jhin, Changho; Hwang, Keum Taek

2014-01-01

Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS) is an effective technique for solving problems with uncertainty. The purpose of this study was to construct and evaluate quantitative structure-activity relationship (QSAR) models for predicting radical scavenging activities of anthocyanins with good prediction efficiency. ANFIS-applied QSAR models were developed by using quantum chemical descriptors of anthocyanins calculated by semi-empirical PM6 and PM7 methods. Electron affinity (A) and electronegativity (χ) of flavylium cation, and ionization potential (I) of quinoidal base were significantly correlated with radical scavenging activities of anthocyanins. These descriptors were used as independent variables for QSAR models. ANFIS models with two triangular-shaped input fuzzy functions for each independent variable were constructed and optimized by 100 learning epochs. The constructed models using descriptors calculated by both PM6 and PM7 had good prediction efficiency with Q-square of 0.82 and 0.86, respectively. PMID:25153627

Phytomedical investigation of Najas minor All. in the view of the chemical constituents

PubMed Central

Topuzovic, Marina D.; Radojevic, Ivana D.; Dekic, Milan S.; Radulovic, Niko S.; Vasic, Sava M.; Comic, Ljiljana R.; Licina, Braho Z.

2015-01-01

Plants are an abundant natural source of effective antibiotic compounds. Phytomedical investigations of certain plants haven't still been conducted. One of them is Najas minor (N. minor), an aquatic plant with confirmed allelopathy. Research conducted in this study showed the influence of water and ethyl acetate extracts of N. minor on microorganisms, in the view of chemical profiling of volatile constituents and the concentrations of total phenols, flavonoids and tannins. Antimicrobial activity was defined by determining minimum inhibitory and minimum microbicidal concentrations using microdilution method. Influence on bacterial biofilm formation was performed by tissue culture plate method. The total phenolics, flavonoids and condensed tannins were determined by Folin-Ciocalteu, aluminum chloride and butanol-HCl colorimetric methods. Chemical profiling of volatile constituents was investigated by GC and GC-MS. Water extract didn't have antimicrobial activity below 5000 µg/mL. Ethyl acetate extract has shown strong antimicrobial activity on G+ bacteria - Staphylococcus aureus PMFKGB12 and Bacillus subtilis (MIC < 78.13 µg/mL). The best antibiofilm activity was obtained on Escherichia coli ATCC25922 (BIC50 at 719 µg/mL). Water extract had higher yield. Ethyl acetate extract had a significantly greater amount of total phenolics, flavonoids and tannins. As major constituent hexahydrofarnesyl acetone was identified. The ethyl acetate extract effected only G+ bacteria, but the biofilm formation of G-bacteria was suppressed. There was a connection between those in vivo and in vitro effects against pathogenic bacterial biofilm formation. All of this points to a so far unexplored potential of N. minor. PMID:26535038

One-pot wet-chemical co-reduction synthesis of bimetallic gold-platinum nanochains supported on reduced graphene oxide with enhanced electrocatalytic activity

NASA Astrophysics Data System (ADS)

Chen, De-Jun; Zhang, Qian-Li; Feng, Jin-Xia; Ju, Ke-Jian; Wang, Ai-Jun; Wei, Jie; Feng, Jiu-Ju

2015-08-01

In this work, a simple, rapid and facile one-pot wet-chemical co-reduction method is developed for synthesis of bimetallic Au-Pt alloyed nanochains supported on reduced graphene oxide (Au-Pt NCs/RGO), in which caffeine is acted as a capping agent and a structure-directing agent, while no any seed, template, surfactant or polymer involved. The as-prepared nanocomposites display enlarged electrochemical active surface area, significantly enhanced catalytic activity and better stability for methanol and ethylene glycol oxidation, compared with commercial Pt-C (Pt 50 wt%), PtRu-C (Pt 30 wt% and Ru 15 wt%) and Pt black.

Electronic-topological study of the structure-activity relationships in a series of steroids with mineralocorticoid binding affinity.

PubMed

Kandemirli, Fatma; Tokay, Nesrin; Shvets, Nataly M; Dimoglo, Anatoly S

2003-01-01

Conformational analysis and quantum chemical calculations were carried out using molecular mechanics (MMP2) and semi-empirical quantum chemistry (CNDO/2) methods for 51 steroid homologues belonging to a series of 17-spirolactones. Matrices called Electronic-Topological Matrices of Conjunction (ETMCs) were formed using data obtained from quantum chemical calculations. A structural fragment of activity was identified in the series of steroids. As seen from the fragment's properties, active compounds are characterized by the presence of two atoms of oxygen, O1 and O3, which are situated at a distance of 13.5 A and possess high negative charges (-0.29 to -0.31 e).

Low effective activation energies for oxygen release from metal oxides: evidence for mass-transfer limits at high heating rates.

PubMed

Jian, Guoqiang; Zhou, Lei; Piekiel, Nicholas W; Zachariah, Michael R

2014-06-06

Oxygen release from metal oxides at high temperatures is relevant to many thermally activated chemical processes, including chemical-looping combustion, solar thermochemical cycles and energetic thermite reactions. In this study, we evaluated the thermal decomposition of nanosized metal oxides under rapid heating (~10(5) K s(-1)) with time-resolved mass spectrometry. We found that the effective activation-energy values that were obtained using the Flynn-Wall-Ozawa isoconversional method are much lower than the values found at low heating rates, indicating that oxygen transport might be rate-determining at a high heating rate. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Kinetic and Mechanism Study of Vanadium Acid Leaching from Black Shale Using Microwave Heating Method

NASA Astrophysics Data System (ADS)

Wang, Jing-peng; Zhang, Yi-min; Huang, Jing; Liu, Tao

2018-04-01

The leaching kinetics of the vanadium leaching process were investigated by the comparison of microwave heating and conventional heating methods. Microwave heating with CaF2 had a synergistic effect and improved the vanadium leaching efficiency. In contrast to conventional heating leaching, microwave heating accelerated the vanadium leaching rate by approximately 1-3% and by approximately 15% when CaF2 was also used. The kinetics analysis showed that the calculated activation energy decreased in the microwave heating method in the presence and absence of CaF2. The control procedure of leaching also changed from a chemical reaction control step to a mixed chemical diffusion control step upon the addition of CaF2. Microwave heating was shown to be suitable for leaching systems with diffusion or mixed chemical diffusion control steps when the target mineral does not have a microwave absorbing ability.

PWR steam generator chemical cleaning, Phase I. Final report

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

Rothstein, S.

1978-07-01

United Nuclear Industries (UNI) entered into a subcontract with Consolidated Edison Company of New York (Con Ed) on August 8, 1977, for the purpose of developing methods to chemically clean the secondary side tube to tube support crevices of the steam generators of Indian Point Nos. 1 and 2 PWR plants. This document represents the first reporting on activities performed for Phase I of this effort. Specifically, this report contains the results of a literature search performed by UNI for the purpose of determining state-of-the-art chemical solvents and methods for decontaminating nuclear reactor steam generators. The results of the searchmore » sought to accomplish two objectives: (1) identify solvents beyond those proposed at present by UNI and Con Ed for the test program, and (2) confirm the appropriateness of solvents and methods of decontamination currently in use by UNI.« less

Observation of negative differential resistance in mesoscopic graphene oxide devices.

PubMed

Rathi, Servin; Lee, Inyeal; Kang, Moonshik; Lim, Dongsuk; Lee, Yoontae; Yamacli, Serhan; Joh, Han-Ik; Kim, Seongsu; Kim, Sang-Woo; Yun, Sun Jin; Choi, Sukwon; Kim, Gil-Ho

2018-05-08

The fractions of various functional groups in graphene oxide (GO) are directly related to its electrical and chemical properties and can be controlled by various reduction methods like thermal, chemical and optical. However, a method with sufficient controllability to regulate the reduction process has been missing. In this work, a hybrid method of thermal and joule heating processes is demonstrated where a progressive control of the ratio of various functional groups can be achieved in a localized area. With this precise control of carbon-oxygen ratio, negative differential resistance (NDR) is observed in the current-voltage characteristics of a two-terminal device in the ambient environment due to charge-activated electrochemical reactions at the GO surface. This experimental observation correlates with the optical and chemical characterizations. This NDR behavior offers new opportunities for the fabrication and application of such novel electronic devices in a wide range of devices applications including switches and oscillators.

Kinetic and Mechanism Study of Vanadium Acid Leaching from Black Shale Using Microwave Heating Method

NASA Astrophysics Data System (ADS)

Wang, Jing-peng; Zhang, Yi-min; Huang, Jing; Liu, Tao

2018-06-01

The leaching kinetics of the vanadium leaching process were investigated by the comparison of microwave heating and conventional heating methods. Microwave heating with CaF2 had a synergistic effect and improved the vanadium leaching efficiency. In contrast to conventional heating leaching, microwave heating accelerated the vanadium leaching rate by approximately 1-3% and by approximately 15% when CaF2 was also used. The kinetics analysis showed that the calculated activation energy decreased in the microwave heating method in the presence and absence of CaF2. The control procedure of leaching also changed from a chemical reaction control step to a mixed chemical diffusion control step upon the addition of CaF2. Microwave heating was shown to be suitable for leaching systems with diffusion or mixed chemical diffusion control steps when the target mineral does not have a microwave absorbing ability.

Modification of chemical reactivity of enzymatic hydrolysis lignin by ultrasound treatment in dilute alkaline solutions.

PubMed

Ma, Zhuoming; Li, Shujun; Fang, Guizhen; Patil, Nikhil; Yan, Ning

2016-12-01

In this study, we have explored various ultrasound treatment conditions for structural modification of enzymatic hydrolysis lignin (EHL) for enhanced chemical reactivity. The key structural modifications were characterized by using a combination of analytical methods, including, Fourier Transform-Infrared spectroscopy (FTIR), Proton Nuclear Magnetic Resonance ( 1 H NMR), Gel permeation chromatography (GPC), X-ray photoelectron spectroscopy (XPS), and Folin-Ciocalteu (F-C) method. Chemical reactivity of the modified EHL samples was determined by both 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical scavenging activity and their reactivity towards formaldehyde. It was observed that the modified EHL had a higher phenolic hydroxyl group content, a lower molecular weight, a higher reactivity towards formaldehyde, and a greater antioxidant property. The higher reactivity demonstrated by the samples after treatment suggesting that ultrasound is a promising method for modifying enzymatic hydrolysis lignin for value-added applications. Copyright © 2016 Elsevier B.V. All rights reserved.

The applications of machine learning algorithms in the modeling of estrogen-like chemicals.

PubMed

Liu, Huanxiang; Yao, Xiaojun; Gramatica, Paola

2009-06-01

Increasing concern is being shown by the scientific community, government regulators, and the public about endocrine-disrupting chemicals that, in the environment, are adversely affecting human and wildlife health through a variety of mechanisms, mainly estrogen receptor-mediated mechanisms of toxicity. Because of the large number of such chemicals in the environment, there is a great need for an effective means of rapidly assessing endocrine-disrupting activity in the toxicology assessment process. When faced with the challenging task of screening large libraries of molecules for biological activity, the benefits of computational predictive models based on quantitative structure-activity relationships to identify possible estrogens become immediately obvious. Recently, in order to improve the accuracy of prediction, some machine learning techniques were introduced to build more effective predictive models. In this review we will focus our attention on some recent advances in the use of these methods in modeling estrogen-like chemicals. The advantages and disadvantages of the machine learning algorithms used in solving this problem, the importance of the validation and performance assessment of the built models as well as their applicability domains will be discussed.

Evaluation of antioxidant and xanthine oxidase inhibitory activity of different solvent extracts of leaves of Citrullus colocynthis

PubMed Central

Nessa, Fazilatun; Khan, Saeed A.

2014-01-01

Background: Citrullus colocynthis is a folk medicinal plan of United Arab Emirates. Several studies on this plant reported and focused on the biological and toxicological profile of fruits pulp. The present study focused on the antioxidant potency of leaf extract of this plant. Aim: To evaluate the antioxidant and xanthine oxidase (XO) inhibitory activities of C. colocynthis by chemical method. Materials and Methods: Four different solvent extracts (methanol-CCM, methanol: water (1:1)-CCMW, chloroform-CCC and hexane-CCH) of leaves of C. colocynthis were investigated for their free radical scavenging activity using DPPH radical as a substrate, lipid peroxidation (LPO) inhibitory activity using a model system consisting of β-carotene-linoleic acid, superoxide radical scavenging activity (enzymatically/nonenzymatically) and XO inhibitory activity. A dose response curve was plotted for determining SC50 and IC50 values for expressing the results of free radical scavenging activity and XO inhibitory activities respectively. Results: The high polyphenolic content of CCM and CCMW extract showed highest antioxidant activity irrespective the method used for this investigation. The overall results decreased in the order of: CCM > CCMW > CCC > CCH. CCH extract was inactive towards chemically generated superoxide radical and poor DPPH radical scavengers. The results of LPO inhibitory activities of leaves extract (0.1, 0.5 and 1.0 mg/mL) also decreased in the order of: CCM > CCMW > CCC > CCH. Overall 1.0 mg/mL leaves extract showed highest antioxidant potency amongst the studied concentration. Conclusion: CCMW and CCM extract of C. colocynthis exhibited promising antioxidants and XO inhibitory activities. PMID:25002802

Chemical repair activity of free radical scavenger edaravone: reduction reactions with dGMP hydroxyl radical adducts and suppression of base lesions and AP sites on irradiated plasmid DNA.

PubMed

Hata, Kuniki; Urushibara, Ayumi; Yamashita, Shinichi; Lin, Mingzhang; Muroya, Yusa; Shikazono, Naoya; Yokoya, Akinari; Fu, Haiying; Katsumura, Yosuke

2015-01-01

Reactions of edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one) with deoxyguanosine monophosphate (dGMP) hydroxyl radical adducts were investigated by pulse radiolysis technique. Edaravone was found to reduce the dGMP hydroxyl radical adducts through electron transfer reactions. The rate constants of the reactions were greater than 4 × 10(8) dm(3) mol(-1) s(-1) and similar to those of the reactions of ascorbic acid, which is a representative antioxidant. Yields of single-strand breaks, base lesions, and abasic sites produced in pUC18 plasmid DNA by gamma ray irradiation in the presence of low concentrations (10-1000 μmol dm(-3)) of edaravone were also quantified, and the chemical repair activity of edaravone was estimated by a method recently developed by the authors. By comparing suppression efficiencies to the induction of each DNA lesion, it was found that base lesions and abasic sites were suppressed by the chemical repair activity of edaravone, although the suppression of single-strand breaks was not very effective. This phenomenon was attributed to the chemical repair activity of edaravone toward base lesions and abasic sites. However, the chemical repair activity of edaravone for base lesions was lower than that of ascorbic acid. © The Author 2014. Published by Oxford University Press on behalf of The Japan Radiation Research Society and Japanese Society for Radiation Oncology.

Synthesis and characterization of silver/montmorillonite/chitosan bionanocomposites by chemical reduction method and their antibacterial activity.

PubMed

Shameli, Kamyar; Bin Ahmad, Mansor; Zargar, Mohsen; Yunus, Wan Md Zin Wan; Ibrahim, Nor Azowa; Shabanzadeh, Parvaneh; Moghaddam, Mansour Ghaffari

2011-01-01

Silver nanoparticles (AgNPs) of a small size were successfully synthesized using the wet chemical reduction method into the lamellar space layer of montmorillonite/chitosan (MMT/Cts) as an organomodified mineral solid support in the absence of any heat treatment. AgNO3, MMT, Cts, and NaBH4 were used as the silver precursor, the solid support, the natural polymeric stabilizer, and the chemical reduction agent, respectively. MMT was suspended in aqueous AgNO3/Cts solution. The interlamellar space limits were changed (d-spacing = 1.24-1.54 nm); therefore, AgNPs formed on the interlayer and external surface of MMT/Cts with d-average = 6.28-9.84 nm diameter. Characterizations were done using different methods, ie, ultraviolet-visible spectroscopy, powder X-ray diffraction, transmission electron microscopy, scanning electron microscopy, energy dispersive X-ray fluorescence spectrometry, and Fourier transform infrared spectroscopy. Silver/montmorillonite/chitosan bionanocomposite (Ag/MMT/Cts BNC) systems were examined. The antibacterial activity of AgNPs in MMT/Cts was investigated against Gram-positive bacteria, ie, Staphylococcus aureus and methicillin-resistant S. aureus and Gram-negative bacteria, ie, Escherichia coli, E. coli O157:H7, and Pseudomonas aeruginosa by the disc diffusion method using Mueller Hinton agar at different sizes of AgNPs. All of the synthesized Ag/MMT/Cts BNCs were found to have high antibacterial activity. These results show that Ag/MMT/Cts BNCs can be useful in different biological research and biomedical applications, including surgical devices and drug delivery vehicles.

Method for regulation of plant lignin composition

DOEpatents

Chapple, Clint

1999-01-01

A method is disclosed for the regulation of lignin composition in plant tissue. Plants are transformed with a gene encoding an active F5H gene. The expression of the F5H gene results in increased levels of syringyl monomer providing a lignin composition more easily degraded with chemicals and enzymes.

Chemical Composition and Antibacterial Activity of the Essential Oil of Vitex agnus-castus L. (Lamiaceae).

PubMed

Gonçalves, Regiane; Ayres, Vanessa F S; Carvalho, Carlos E; Souza, Maria G M; Guimarães, Anderson C; Corrêa, Geone M; Martins, Carlos H G; Takeara, Renata; Silva, Eliane O; Crotti, Antônio E M

2017-01-01

Abnormal multiplication of oral bacteria causes dental caries and dental plaque. These diseases continue to be major public health concerns worldwide, mainly in developing countries. In this study, the chemical composition and antimicrobial activity of the essential oil of Vitex agnus-castus leaves (VAC‒EO) collected in the North of Brazil against a representative panel of cariogenic bacteria were investigated. The antimicrobial activity of VAC-EO was evaluated in terms of its minimum inhibitory concentration (MIC) values by using the broth microdilution method in 96-well microplates. The chemical constituents of VAC-EO were identified by gas chromatography (GC‒FID) and gas chromatography‒mass spectrometry (GC‒MS). VAC‒EO displayed some activity against all the investigated oral pathogens; MIC values ranged from 15.6 to 200 μg/mL. VAC-EO had promising activity against Streptococcus mutans (MIC= 15.6 μg/mL), Lactobacillus casei (MIC= 15.6 μg/mL), and Streptococcus mitis (MIC= 31.2 μg/mL). The compounds 1,8-cineole (23.8%), (E)-β-farnesene (14.6%), (E)-caryophyllene (12.5%), sabinene (11.4%), and α-terpinyl acetate (7.7%) were the major chemical constituents of VAC‒EO. VAC-EO displays antimicrobial activity against cariogenic bacteria. The efficacy of VAC-EO against S. mutans is noteworthy and should be further investigated.

Chemical Retraction Agents - in vivo and in vitro Studies into their Physico-Chemical Properties, Biocompatibility with Gingival Margin Tissues and Compatibility with Elastomer Impression Materials.

PubMed

Nowakowska, Danuta; Saczko, Jolanta; Kulbacka, Julita; Wicckiewicz, Wlodzimierz

2017-01-01

Gingival margin retraction/displacement (GMR/D) is a commonly accepted procedure in restorative dentistry. Of the various retraction methods, the chemo-mechanical approach with retraction media and chemical retraction agents (ChRAs) is mostly used. Different local and/or systemic side effects were observed after "chemical attacks" from these retraction agents. Moreover, no consensus exists as to the compatibility of chemical agents with different impression materials. This paper reports the findings of in vivo and in vitro studies and we discuss the physico-chemical properties of chemical retraction agents, their undesirable clinical side effects, biological activity and compatibility with selected groups of elastomer impression materials. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Comparative Analysis of the Composition and Active Property Evaluation of Certain Essential Oils to Assess their Potential Applications in Active Food Packaging.

PubMed

Vasile, Cornelia; Sivertsvik, Morten; Miteluţ, Amalia Carmen; Brebu, Mihai Adrian; Stoleru, Elena; Rosnes, Jan Thomas; Tănase, Elisabeta Elena; Khan, Waqas; Pamfil, Daniela; Cornea, Călina Petruţa; Irimia, Anamaria; Popa, Mona Elena

2017-01-07

The antifungal, antibacterial, and antioxidant activity of four commercial essential oils (EOs) (thyme, clove, rosemary, and tea tree) from Romanian production were studied in order to assess them as bioactive compounds for active food packaging applications. The chemical composition of the oils was determined with the Folin-Ciocâlteu method and gas chromatography coupled with mass spectrometry and flame ionization detectors, and it was found that they respect the AFNOR/ISO standard limits. The EOs were tested against three food spoilage fungi- Fusarium graminearum , Penicillium corylophilum, and Aspergillus brasiliensis -and three potential pathogenic food bacteria- Staphylococcus aureus , Escherichia coli, and Listeria monocytogenes -using the disc diffusion method. It was found that the EOs of thyme, clove, and tea tree can be used as antimicrobial agents against the tested fungi and bacteria, thyme having the highest inhibitory effect. Concerning antioxidant activity determined by 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azino-bis 3-ethylbenzthiazoline-6-sulfonic acid (ABTS) methods, it has been established that the clove oil exhibits the highest activity because of its high phenolic content. Promising results were obtained by their incorporation into chitosan emulsions and films, which show potential for food packaging. Therefore, these essential oils could be suitable alternatives to chemical additives, satisfying the consumer demand for naturally preserved food products ensuring its safety.

Comparative Analysis of the Composition and Active Property Evaluation of Certain Essential Oils to Assess their Potential Applications in Active Food Packaging

PubMed Central

Vasile, Cornelia; Sivertsvik, Morten; Miteluţ, Amalia Carmen; Brebu, Mihai Adrian; Stoleru, Elena; Rosnes, Jan Thomas; Tănase, Elisabeta Elena; Khan, Waqas; Pamfil, Daniela; Cornea, Călina Petruţa; Irimia, Anamaria; Popa, Mona Elena

2017-01-01

The antifungal, antibacterial, and antioxidant activity of four commercial essential oils (EOs) (thyme, clove, rosemary, and tea tree) from Romanian production were studied in order to assess them as bioactive compounds for active food packaging applications. The chemical composition of the oils was determined with the Folin–Ciocâlteu method and gas chromatography coupled with mass spectrometry and flame ionization detectors, and it was found that they respect the AFNOR/ISO standard limits. The EOs were tested against three food spoilage fungi—Fusarium graminearum, Penicillium corylophilum, and Aspergillus brasiliensis—and three potential pathogenic food bacteria—Staphylococcus aureus, Escherichia coli, and Listeria monocytogenes—using the disc diffusion method. It was found that the EOs of thyme, clove, and tea tree can be used as antimicrobial agents against the tested fungi and bacteria, thyme having the highest inhibitory effect. Concerning antioxidant activity determined by 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2’-azino-bis 3-ethylbenzthiazoline-6-sulfonic acid (ABTS) methods, it has been established that the clove oil exhibits the highest activity because of its high phenolic content. Promising results were obtained by their incorporation into chitosan emulsions and films, which show potential for food packaging. Therefore, these essential oils could be suitable alternatives to chemical additives, satisfying the consumer demand for naturally preserved food products ensuring its safety. PMID:28772407

Total ion chromatographic fingerprints combined with chemometrics and mass defect filter to predict antitumor components of Picrasma quassioids.

PubMed

Shi, Yuanyuan; Zhan, Hao; Zhong, Liuyi; Yan, Fangrong; Feng, Feng; Liu, Wenyuan; Xie, Ning

2016-07-01

A method of total ion chromatogram combined with chemometrics and mass defect filter was established for the prediction of active ingredients in Picrasma quassioides samples. The total ion chromatogram data of 28 batches were pretreated with wavelet transformation and correlation optimized warping to correct baseline drifts and retention time shifts. Then partial least squares regression was applied to construct a regression model to bridge the total ion chromatogram fingerprints and the antitumor activity of P. quassioides. Finally, the regression coefficients were used to predict the active peaks in total ion chromatogram fingerprints. In this strategy, mass defect filter was employed to classify and characterize the active peaks from a chemical point of view. A total of 17 constituents were predicted as the potential active compounds, 16 of which were identified as alkaloids by this developed approach. The results showed that the established method was not only simple and easy to operate, but also suitable to predict ultraviolet undetectable compounds and provide chemical information for the prediction of active compounds in herbs. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparison of chemical composition and antibacterial activity of Nigella sativa seed essential oils obtained by different extraction methods.

PubMed

Kokoska, L; Havlik, J; Valterova, I; Sovova, H; Sajfrtova, M; Jankovska, I

2008-12-01

Nigella sativa L. seed essential oils obtained by hydrodistillation (HD), dry steam distillation (SD), steam distillation of crude oils obtained by solvent extraction (SE-SD), and supercritical fluid extraction (SFE-SD) were tested for their antibacterial activities, using the broth microdilution method and subsequently analyzed by gas chromatography and gas chromatography-mass spectrometry. The results showed that the essential oils tested differed markedly in their chemical compositions and antimicrobial activities. The oils obtained by HD and SD were dominated by p-cymene, whereas the major constituent identified in both volatile fractions obtained by SD of extracted oils was thymoquinone (ranging between 0.36 and 0.38 g/ml, whereas in oils obtained by HD and SD, it constituted only 0.03 and 0.05 g/ml, respectively). Both oils distilled directly from seeds showed lower antimicrobial activity (MICs > or = 256 and 32 microg/ml for HD and SD, respectively) than those obtained by SE-SD and SFE-SD (MICs > or = 4 microg/ml). All oil samples were significantly more active against gram-positive than against gram-negative bacteria. Thymoquinone exhibited potent growth-inhibiting activity against gram-positive bacteria, with MICs ranging from 8 to 64 microg/ml.

Controlled assembly of organic whispering-gallery-mode microlasers as highly sensitive chemical vapor sensors.

PubMed

Gao, Miaomiao; Wei, Cong; Lin, Xianqing; Liu, Yuan; Hu, Fengqin; Zhao, Yong Sheng

2017-03-09

We demonstrate the fabrication of organic high Q active whispering-gallery-mode (WGM) resonators from π-conjugated polymer by a controlled emulsion-solvent-evaporation method, which can simultaneously provide optical gain and act as an effective resonant cavity. By measuring the shift of their lasing modes on exposure to organic vapor, we successfully monitored the slight concentration variation in the chemical gas. These microlaser sensors demonstrated high detection sensitivity and good signal repeatability under continuous chemical gas treatments. The results offer an effective strategy to design miniaturized optical sensors.

Chemical Ligation Reactions of Oligonucleotides for Biological and Medicinal Applications.

PubMed

Abe, Hiroshi; Kimura, Yasuaki

2018-01-01

Chemical ligation of oligonucleotides (ONs) is the key reaction for various ON-based technologies. We have tried to solve the problems of RNA interference (RNAi) technology by applying ON chemical ligation to RNAi. We designed a new RNAi system, called intracellular buildup RNAi (IBR-RNAi), where the RNA fragments are built up into active small-interference RNA (siRNA) in cells through a chemical ligation reaction. Using the phosphorothioate and iodoacetyl groups as reactive functional groups for the ligation, we achieved RNAi effects without inducing immune responses. Additionally, we developed a new chemical ligation for IBR-RNAi, which affords a more native-like structure in the ligated product. The new ligation method should be useful not only for IBR-RNAi but also for the chemical synthesis of biofunctional ONs.

Heat and mass transfer in unsteady rotating fluid flow with binary chemical reaction and activation energy.

PubMed

Awad, Faiz G; Motsa, Sandile; Khumalo, Melusi

2014-01-01

In this study, the Spectral Relaxation Method (SRM) is used to solve the coupled highly nonlinear system of partial differential equations due to an unsteady flow over a stretching surface in an incompressible rotating viscous fluid in presence of binary chemical reaction and Arrhenius activation energy. The velocity, temperature and concentration distributions as well as the skin-friction, heat and mass transfer coefficients have been obtained and discussed for various physical parametric values. The numerical results obtained by (SRM) are then presented graphically and discussed to highlight the physical implications of the simulations.

Heat and Mass Transfer in Unsteady Rotating Fluid Flow with Binary Chemical Reaction and Activation Energy

PubMed Central

Awad, Faiz G.; Motsa, Sandile; Khumalo, Melusi

2014-01-01

In this study, the Spectral Relaxation Method (SRM) is used to solve the coupled highly nonlinear system of partial differential equations due to an unsteady flow over a stretching surface in an incompressible rotating viscous fluid in presence of binary chemical reaction and Arrhenius activation energy. The velocity, temperature and concentration distributions as well as the skin-friction, heat and mass transfer coefficients have been obtained and discussed for various physical parametric values. The numerical results obtained by (SRM) are then presented graphically and discussed to highlight the physical implications of the simulations. PMID:25250830

Open Innovation Drug Discovery (OIDD): a potential path to novel therapeutic chemical space.

PubMed

Alvim-Gaston, Maria; Grese, Timothy; Mahoui, Abdelaziz; Palkowitz, Alan D; Pineiro-Nunez, Marta; Watson, Ian

2014-01-01

The continued development of computational and synthetic methods has enabled the enumeration or preparation of a nearly endless universe of chemical structures. Nevertheless, the ability of this chemical universe to deliver small molecules that can both modulate biological targets and have drug-like physicochemical properties continues to be a topic of interest to the pharmaceutical industry and academic researchers alike. The chemical space described by public, commercial, in-house and virtual compound collections has been interrogated by multiple approaches including biochemical, cellular and virtual screening, diversity analysis, and in-silico profiling. However, current drugs and known chemical probes derived from these efforts are contained within a remarkably small volume of the predicted chemical space. Access to more diverse classes of chemical scaffolds that maintain the properties relevant for drug discovery is certainly needed to meet the increasing demands for pharmaceutical innovation. The Lilly Open Innovation Drug Discovery platform (OIDD) was designed to tackle barriers to innovation through the identification of novel molecules active in relevant disease biology models. In this article we will discuss several computational approaches towards describing novel, biologically active, drug-like chemical space and illustrate how the OIDD program may facilitate access to previously untapped molecules that may aid in the search for innovative pharmaceuticals.

Brief review: Preparation techniques of biomass based activated carbon monolith electrode for supercapacitor applications

NASA Astrophysics Data System (ADS)

Taer, Erman; Taslim, Rika

2018-02-01

The synthesis of activated carbon monolith electrode made from a biomass material using the hydrolytic pressure or the pelletization technique of pre-carbonized materials is one of standard reported methods. Several steps such as pre-carbonization, milling, chemical activation, hydraulic press, carbonization, physical activation, polishing and washing need to be accomplished in the production of electrodes by this method. This is relatively a long process that need to be simplified. In this paper we present the standard method and proceed with the introduction to several alternative methods in the synthesis of activated carbon monolith electrodes. The alternative methods were emphasized on the selection of suitable biomass materials. All of carbon electrodes prepared by different methods will be analyzed for physical and electrochemical properties. The density, degree of crystallinity, surface morphology are examples for physical study and specific capacitance was an electrochemical properties that has been analysed. This alternative method has offered a specific capacitance in the range of 10 to 171 F/g.

Thermal isomerization of azobenzenes: on the performance of Eyring transition state theory.

PubMed

Rietze, Clemens; Titov, Evgenii; Lindner, Steven; Saalfrank, Peter

2017-08-09

The thermal [Formula: see text] (back-)isomerization of azobenzenes is a prototypical reaction occurring in molecular switches. It has been studied for decades, yet its kinetics is not fully understood. In this paper, quantum chemical calculations are performed to model the kinetics of an experimental benchmark system, where a modified azobenzene (AzoBiPyB) is embedded in a metal-organic framework (MOF). The molecule can be switched thermally from cis to trans, under solvent-free conditions. We critically test the validity of Eyring transition state theory for this reaction. As previously found for other azobenzenes (albeit in solution), good agreement between theory and experiment emerges for activation energies and activation free energies, already at a comparatively simple level of theory, B3LYP/6-31G * including dispersion corrections. However, theoretical Arrhenius prefactors and activation entropies are in qualitiative disagreement with experiment. Several factors are discussed that may have an influence on activation entropies, among them dynamical and geometric constraints (imposed by the MOF). For a simpler model-[Formula: see text] isomerization in azobenzene-a systematic test of quantum chemical methods from both density functional theory and wavefunction theory is carried out in the context of Eyring theory. Also, the effect of anharmonicities on activation entropies is discussed for this model system. Our work highlights capabilities and shortcomings of Eyring transition state theory and quantum chemical methods, when applied for the [Formula: see text] (back-)isomerization of azobenzenes under solvent-free conditions.

Thermal isomerization of azobenzenes: on the performance of Eyring transition state theory

NASA Astrophysics Data System (ADS)

Rietze, Clemens; Titov, Evgenii; Lindner, Steven; Saalfrank, Peter

2017-08-01

The thermal Z\\to E (back-)isomerization of azobenzenes is a prototypical reaction occurring in molecular switches. It has been studied for decades, yet its kinetics is not fully understood. In this paper, quantum chemical calculations are performed to model the kinetics of an experimental benchmark system, where a modified azobenzene (AzoBiPyB) is embedded in a metal-organic framework (MOF). The molecule can be switched thermally from cis to trans, under solvent-free conditions. We critically test the validity of Eyring transition state theory for this reaction. As previously found for other azobenzenes (albeit in solution), good agreement between theory and experiment emerges for activation energies and activation free energies, already at a comparatively simple level of theory, B3LYP/6-31G* including dispersion corrections. However, theoretical Arrhenius prefactors and activation entropies are in qualitiative disagreement with experiment. Several factors are discussed that may have an influence on activation entropies, among them dynamical and geometric constraints (imposed by the MOF). For a simpler model—Z\\to E isomerization in azobenzene—a systematic test of quantum chemical methods from both density functional theory and wavefunction theory is carried out in the context of Eyring theory. Also, the effect of anharmonicities on activation entropies is discussed for this model system. Our work highlights capabilities and shortcomings of Eyring transition state theory and quantum chemical methods, when applied for the Z\\to E (back-)isomerization of azobenzenes under solvent-free conditions.

Melipona mondury produces a geopropolis with antioxidant, antibacterial and antiproliferative activities.

PubMed

Santos, Tássia L A Dos; Queiroz, Raphael F; Sawaya, Alexandra C H F; Lopez, Begoña Gimenez-Cassina; Soares, Milena B P; Bezerra, Daniel P; Rodrigues, Ana Carolina B C; Paula, Vanderlúcia F DE; Waldschmidt, Ana Maria

2017-01-01

Geopropolis is a special type of propolis produced by stingless bees. Several pharmacological properties have been described for different types of geopropolis, but there have been no previous studies of the geopropolis from Melipona mondury. In this study, we investigated the antioxidant, antibacterial, and antiproliferative activities of M. mondury geopropolis, and determined its chemical profile. The antioxidant activity was determined using in vitro ABTS·+, ·DPPH, and β-carotene/linoleic acid co-oxidation methods. The antibacterial activity was determined using a microdilution method with Pseudomonas aeruginosa, Staphylococcus aureus, and methicillin-resistant S. aureus. The antiproliferative effect was determined in tumor cell lines using the Alamar Blue assay. The chemical profile was obtained using UHPLC-MS and UHPLC-MS/MS. The butanolic fraction had the highest concentration of phenolic compounds and more potent antioxidant properties in all assays. This fraction also had bacteriostatic and bactericidal effects against all bacterial strains at low concentrations, especially S. aureus. The hexane fraction had the highest antiproliferative potential, with IC50 values ranging from 24.2 to 46.6 µg/mL in HL-60 (human promyelocytic leukemia cell) and K562 (human chronic myelocytic leukemia cell), respectively. Preliminary chemical analysis indicates the presence of terpenes and gallic acid in the geopropolis. Our results indicate the therapeutic potential of geopropolis from M. mondury against inflammatory, oxidative, infectious, and neoplastic diseases.

Chemical footprint method for improved communication of freshwater ecotoxicity impacts in the context of ecological limits.

PubMed

Bjørn, Anders; Diamond, Miriam; Birkved, Morten; Hauschild, Michael Zwicky

2014-11-18

The ecological footprint method has been successful in communicating environmental impacts of anthropogenic activities in the context of ecological limits. We introduce a chemical footprint method that expresses ecotoxicity impacts from anthropogenic chemical emissions as the dilution needed to avoid freshwater ecosystem damage. The indicator is based on USEtox characterization factors with a modified toxicity reference point. Chemical footprint results can be compared to the actual dilution capacity within the geographic vicinity receiving the emissions to estimate whether its ecological limit has been exceeded and hence whether emissions can be expected to be environmentally sustainable. The footprint method was illustrated using two case studies. The first was all inventoried emissions from European countries and selected metropolitan areas in 2004, which indicated that the dilution capacity was likely exceeded for most European countries and all landlocked metropolitan areas. The second case study indicated that peak application of pesticides alone was likely to exceed Denmark's freshwater dilution capacity in 1999-2011. The uncertainty assessment showed that better spatially differentiated fate factors would be useful and pointed out other major sources of uncertainty and some opportunities to reduce these.

Active control of nanolitre droplet contents with convective concentration gradients across permeable walls.

PubMed

Zeitoun, Ramsey I; Goudie, Marcus J; Zwier, Jacob; Mahawilli, David; Burns, Mark A

2011-12-07

Nanolitre droplets in microfluidic devices can be used to perform thousands of independent chemical and biological experiments while minimizing reagents, cost and time. However, the absence of simple and versatile methods capable of controlling the contents of these nanolitre chemical systems limits their scientific potential. To address this, we have developed a method that is simple to fabricate and can continuously control nanolitre chemical systems by integrating a time-resolved convective flow signal across a permeable membrane wall. With this method, we can independently control the volume and concentration of nanolitre-sized drops without ever directly contacting the fluid. Transport occurring in these systems was also analyzed and thoroughly characterized. We achieved volumetric fluid introduction and removal rates ranging from 0.23 to 4.0 pL s(-1). Furthermore, we expanded this method to perform chemical processes. We precipitated silver chloride using a flow signal of sodium chloride and silver nitrate droplets. From there, we were able to separate sodium chloride reactants with a water flow signal, and dissolve silver chloride solids with an ammonia hydroxide flow signal. Finally, we demonstrate the potential to deliver large molecules and perform physical processes like crystallization and particle packing.

Pupicidal and repellent activities of Pogostemon cablin essential oil chemical compounds against medically important human vector mosquitoes

PubMed Central

Gokulakrishnan, J; Kuppusamy, Elumalai; Shanmugam, Dhanasekaran; Appavu, Anandan; Kaliyamoorthi, Krishnappa

2013-01-01

Objective To determine the repellent and pupicidal activities of Pogostemon cablin (P. cablin) chemical compositions were assayed for their toxicity against selected important vector mosquitoes, viz., Aedes aegypti (Ae. aegypti), Anopheles stephensi (An. stephensi) and Culex quinquefasciatus (Cx. quinquefasciatus) (Diptera: Culicidae). Methods The plants dry aerial parts were subjected to hydrodistillation using a modified Clevenger-type apparatus. The composition of the essential oil was analyzed by Gas Chromatography (GC) and GC mass spectrophotometry. Evaluation was carried out in a net cage (45 cm×30 cm×45 cm) containing 100 blood starved female mosquitoes and were assayed in the laboratory condition by using the protocol of WHO 2010. The repellent activity of P. cablin chemical compositions at concentration of 2mg/cm2were applied on skin of fore arm in man and exposed against adult female mosquitoes. The pupicidal activity was determined against selected important vector mosquitoes to concentration of 100 mg/L and mortality of each pupa was recorded after 24 h of exposure to the compounds. Results Chemical constituents of 15 compounds were identified in the oil of P.cablin compounds representing to 98.96%. The major components in essential oil were â-patchoulene, á-guaiene, ã-patchoulene, á-bulnesene and patchouli alcohol. The repellent activity of patchouli alcohol compound was found to be most effective for repellent activity and 2 mg/cm2 concentration provided 100% protection up to 280 min against Ae. aegypti, An. stephensi and Cx. quinquefasciatus, respectively. Similarly, pupae exposed to 100 mg/L concentrations of P. cablin chemical compositions. Among five compounds tested patchouli alcoholwas found to be most effective for pupicidal activity provided 28.44, 26.28 and 25.36 against Ae.aegypti, An.stephensi and Cx. quinquefasciatus, respectively. The percent adult emergence was inversely proportional to the concentration of compounds and directly proportional to the pupal mortality. Conclusion These results suggest that the P. cablin chemical compositions have the potential to be used as an ideal eco-friendly approach for the control of mosquitoes. This is the first report on the mosquito repellent and pupicidal activities of the reported P. cablin chemical compositions.

Chemical Characteristics, Synthetic Methods, and Biological Potential of Quinazoline and Quinazolinone Derivatives

PubMed Central

2014-01-01

The heterocyclic fused rings quinazoline and quinazolinone have drawn a huge consideration owing to their expanded applications in the field of pharmaceutical chemistry. Quinazoline and quinazolinone are reported for their diversified biological activities and compounds with different substitutions bring together to knowledge of a target with understanding of the molecule types that might interact with the target receptors. Quinazolines and quinazolinones are considered as an important chemical for the synthesis of various physiological significance and pharmacological utilized molecules. Quinazolines and quinazolinone are a large class of biologically active compounds that exhibited broad spectrum of biological activities such as anti-HIV, anticancer, antifungal, antibacterial, antimutagenic, anticoccidial, anticonvulsant, anti-inflammatory, antidepressant, antimalarial, antioxidant, antileukemic, and antileishmanial activities and other activities. Being considered as advantaged scaffold, the alteration is made with different substituent. PMID:25692041

Developmental Effects of the ToxCast™ Phase I and Phase II Chemicals in Caenorhabditis elegans and Corresponding Responses in Zebrafish, Rats, and Rabbits

PubMed Central

Boyd, Windy A.; Smith, Marjolein V.; Co, Caroll A.; Pirone, Jason R.; Rice, Julie R.; Shockley, Keith R.; Freedman, Jonathan H.

2015-01-01

Background: Modern toxicology is shifting from an observational to a mechanistic science. As part of this shift, high-throughput toxicity assays are being developed using alternative, nonmammalian species to prioritize chemicals and develop prediction models of human toxicity. Methods: The nematode Caenorhabditis elegans (C. elegans) was used to screen the U.S. Environmental Protection Agency’s (EPA’s) ToxCast™ Phase I and Phase II libraries, which contain 292 and 676 chemicals, respectively, for chemicals leading to decreased larval development and growth. Chemical toxicity was evaluated using three parameters: a biologically defined effect size threshold, half-maximal activity concentration (AC50), and lowest effective concentration (LEC). Results: Across both the Phase I and Phase II libraries, 62% of the chemicals were classified as active ≤ 200 μM in the C. elegans assay. Chemical activities and potencies in C. elegans were compared with those from two zebrafish embryonic development toxicity studies and developmental toxicity data for rats and rabbits. Concordance of chemical activity was higher between C. elegans and one zebrafish assay across Phase I chemicals (79%) than with a second zebrafish assay (59%). Using C. elegans or zebrafish to predict rat or rabbit developmental toxicity resulted in balanced accuracies (the average value of the sensitivity and specificity for an assay) ranging from 45% to 53%, slightly lower than the concordance between rat and rabbit (58%). Conclusions: Here, we present an assay that quantitatively and reliably describes the effects of chemical toxicants on C. elegans growth and development. We found significant overlap in the activity of chemicals in the ToxCast™ libraries between C. elegans and zebrafish developmental screens. Incorporating C. elegans toxicological assays as part of a battery of in vitro and in vivo assays provides additional information for the development of models to predict a chemical’s potential toxicity to humans. Citation: Boyd WA, Smith MV, Co CA, Pirone JR, Rice JR, Shockley KR, Freedman JH. 2016. Developmental effects of the ToxCast™ Phase I and II chemicals in Caenorhabditis elegans and corresponding responses in zebrafish, rats, and rabbits. Environ Health Perspect 124:586–593; http://dx.doi.org/10.1289/ehp.1409645 PMID:26496690

Validating activity indices from camera traps for commensal rodents and other wildlife in and around farm buildings.

PubMed

Lambert, Mark; Bellamy, Fiona; Budgey, Richard; Callaby, Rebecca; Coats, Julia; Talling, Janet

2018-01-01

Indices of rodent activity are used as indicators of population change during field evaluation of rodenticides. We investigated the potential for using camera traps to determine activity indices for commensal rodents living in and around farm buildings, and sought to compare these indices against previously calibrated survey methods. We recorded 41 263 images of 23 species, including Norway rats (Rattus norvegicus Berk.) and house mice (Mus musculus L.). We found a positive correlation between activity indices from camera traps and activity indices from a method (footprint tracking) previously shown to have a linear relationship with population size for Norway rats. Filtering the camera trap data to simulate a 30-s delay between camera trigger events removed 59.9% of data and did not adversely affect the correlation between activity indices from camera traps and footprint tracking. The relationship between activity indices from footprint tracking and Norway rat population size is known from a previous study; from this, we determined the relationship between activity indices from camera traps and population size for Norway rats living in and around farm buildings. Systematic use of camera traps was used to determine activity indices for Norway rats living in and around farm buildings; the activity indices were positively correlated with those derived from a method previously calibrated against known population size for this species in this context. © 2017 Crown copyright. Pest Management Science © 2017 Society of Chemical Industry. © 2017 Crown copyright. Pest Management Science © 2017 Society of Chemical Industry.

Method for the simultaneous preparation of radon-211, xenon-125, xenon-123, astatine-211, iodine-125 and iodine-123

DOEpatents

Mirzadeh, S.; Lambrecht, R.M.

1985-07-01

The invention relates to a practical method for commercially producing radiopharmaceutical activities and, more particularly, relates to a method for the preparation of about equal amount of Radon-211 (/sup 211/Rn) and Xenon-125 (/sup 125/Xe) including a one-step chemical procedure following an irradiation procedure in which a selected target of Thorium (/sup 232/Th) or Uranium (/sup 238/U) is irradiated. The disclosed method is also effective for the preparation in a one-step chemical procedure of substantially equal amounts of high purity /sup 123/I and /sup 211/At. In one preferred arrangement of the invention almost equal quantities of /sup 211/Rn and /sup 125/Xe are prepared using a onestep chemical procedure in which a suitably irradiated fertile target material, such as thorium-232 or uranium-238, is treated to extract those radionuclides from it. In the same one-step chemical procedure about equal quantities of /sup 211/At and /sup 123/I are prepared and stored for subsequent use. In a modified arrangement of the method of the invention, it is practiced to separate and store about equal amounts of only /sup 211/Rn and /sup 125/Xe, while preventing the extraction or storage of the radionuclides /sup 211/At and /sup 123/I.

Evaluation of antioxidant activity and electronic structure of aspirin and paracetamol

NASA Astrophysics Data System (ADS)

Motozaki, W.; Nagatani, Y.; Kimura, Y.; Endo, K.; Takemura, T.; Kurmaev, E. Z.; Moewes, A.

2011-01-01

We present a study of electronic structure, chemical bonding, and antioxidant activity of phenolic antioxidants (aspirin and paracetamol). X-ray photoelectron and emission spectra of the antioxidants have been simulated by deMon density functional theory (DFT) calculations of the molecules. The chemical bonding of aspirin is characterized by the formation of oxygen 'lone-pair' π-orbitals which can neutralize free radicals and thus be related to antioxidant properties of the drug. In the case of paracetamol the additional nitrogen 'lone pair' is formed which can explain toxicity of the drug. We propose an evaluation method of antioxidant activity based on the relationship between experimental half-wave oxidation potential ( Ep/2 ) and calculated ionization potentials ( IP) by the DFT calculations, and can conclude that paracetamol has the higher antioxidant activity than aspirin.

Monitoring the effects of storage in caviar from farmed Acipenser transmontanus using chemical, SEM, and NMR methods.

PubMed

Gussoni, Maristella; Greco, Fulvia; Vezzoli, Alessandra; Paleari, Maria Antonietta; Moretti, Vittorio Maria; Beretta, Giuseppe; Caprino, Fabio; Lanza, Barbara; Zetta, Lucia

2006-09-06

The effects of storage at 4 degrees C on the quantity and quality of chemical components in the caviar from farmed Acipenser transmontanus have been analyzed by SEM, chemical methods, and NMR and MRI techniques. Particular attention has been focused on the lipid components, the distribution and mobility of which were strongly affected by the storage time. MRI and relaxation data indicated that lipids are endowed with two different mobility regimes, one slow (short T1) and one fast (long T1), both lengthening with the storage time. Chemical analysis assessed a total fat content that remained practically unchanged and a constant fatty acid composition during the total storage time. The combination of the two methods allowed one (a) to suppose that a mechanism of lipid hydrolysis (faster in unsalted than in salted eggs) is still occurring during storage of caviar at 4 degrees C for up to approximately 4 months and (b) to exclude that an intensive oxidative process is active in the same storage period.

Reactive decontamination formulation

DOEpatents

Giletto, Anthony [College Station, TX; White, William [College Station, TX; Cisar, Alan J [Cypress, TX; Hitchens, G Duncan [Bryan, TX; Fyffe, James [Bryan, TX

2003-05-27

The present invention provides a universal decontamination formulation and method for detoxifying chemical warfare agents (CWA's) and biological warfare agents (BWA's) without producing any toxic by-products, as well as, decontaminating surfaces that have come into contact with these agents. The formulation includes a sorbent material or gel, a peroxide source, a peroxide activator, and a compound containing a mixture of KHSO.sub.5, KHSO.sub.4 and K.sub.2 SO.sub.4. The formulation is self-decontaminating and once dried can easily be wiped from the surface being decontaminated. A method for decontaminating a surface exposed to chemical or biological agents is also disclosed.

Chemical characterization, antioxidant and antimicrobial activity of propolis obtained from Melipona quadrifasciata quadrifasciata and Tetragonisca angustula stingless bees.

PubMed

Torres, A R; Sandjo, L P; Friedemann, M T; Tomazzoli, M M; Maraschin, M; Mello, C F; Santos, A R S

2018-01-01

In this study, we investigated the chemical composition, and antioxidant and antibacterial properties of ethanolic extracts of propolis (EEP) from Melipona quadrifasciata quadrifasciata and Tetragonisca angustula. Chemical composition of EEP was determined by colorimetry and chromatographic (HPLC-DAD and UPLC-Q/TOF-MS/MS) analysis. Antimicrobial activity of EEP was evaluated against gram-positive (S. aureus, methicillin-resistant S. aureus, E. faecalis) and gram-negative (E. coli and K. pneumoniae) bacteria by the minimal inhibitory concentration (MIC) test using the microdilution method. Furthermore, the growth curve and integrity of cell membrane of S. aureus and E. coli were investigated using standard microbiological methods. HPLC-DAD analysis showed that the EEP of M. quadrifasciata quadrifasciata has a more complex chemical composition than the EEP of T. angustula. Moreover, UPLC-MS analyses of M. quadrifasciata quadrifascita indicated flavonoids and terpenes as major constituents. The bactericidal activity of both EEPs was higher against gram-positive bacteria than for gram-negative bacteria. The EEP from M. quadrifasciata quadrifasciata presented MIC values lower than the EEP from T. angustula for all tested bacteria. The EEP from M. quadrifasciata quadrifasciata caused lysis of the bacterial wall and release of intracellular components from both E. coli and S. aureus. Our findings indicate that the chemical composition of propolis from stingless bees is complex and depends on the species. The extract from M. quadrifasciata quadrifascita was more effective against gram-positive than gram-negative strains, especially against S. aureus and methicillin-resistant S. aureus compared to T. angustula extract, by a mechanism that involves disturbance of the bacterial cell membrane integrity.

Modeling of Toxicity-Relevant Electrophilic Reactivity for Guanine with Epoxides: Estimating the Hard and Soft Acids and Bases (HSAB) Parameter as a Predictor.

PubMed

Zhang, Jing; Wang, Chenchen; Ji, Li; Liu, Weiping

2016-05-16

According to the electrophilic theory in toxicology, many chemical carcinogens in the environment and/or their active metabolites are electrophiles that exert their effects by forming covalent bonds with nucleophilic DNA centers. The theory of hard and soft acids and bases (HSAB), which states that a toxic electrophile reacts preferentially with a biological macromolecule that has a similar hardness or softness, clarifies the underlying chemistry involved in this critical event. Epoxides are hard electrophiles that are produced endogenously by the enzymatic oxidation of parent chemicals (e.g., alkenes and PAHs). Epoxide ring opening proceeds through a SN2-type mechanism with hard nucleophile DNA sites as the major facilitators of toxic effects. Thus, the quantitative prediction of chemical reactivity would enable a predictive assessment of the molecular potential to exert electrophile-mediated toxicity. In this study, we calculated the activation energies for reactions between epoxides and the guanine N7 site for a diverse set of epoxides, including aliphatic epoxides, substituted styrene oxides, and PAH epoxides, using a state-of-the-art density functional theory (DFT) method. It is worth noting that these activation energies for diverse epoxides can be further predicted by quantum chemically calculated nucleophilic indices from HSAB theory, which is a less computationally demanding method than the exacting procedure for locating the transition state. More importantly, the good qualitative/quantitative correlations between the chemical reactivity of epoxides and their bioactivity suggest that the developed model based on HSAB theory may aid in the predictive hazard evaluation of epoxides, enabling the early identification of mutagenicity/carcinogenicity-relevant SN2 reactivity.

Chemical composition and antimicrobial activity of Cymbopogon nardus citronella essential oil against systemic bacteria of aquatic animals

PubMed Central

Wei, Lee Seong; Wee, Wendy

2013-01-01

Background & Objectives This paper describes chemical composition and antimicrobial activity of Cymbopogon nardus citronella essential oil against Edwardsiella spp. (n = 21), Vibrio spp. (n = 6), Aeromonas spp. (n = 2), Escherichia coli (n = 2), Salmonella spp. (n = 2), Flavobacterium spp. (n = 1), Pseudomonas spp. (n = 1) and Streptococcus spp. (n = 1) isolated from internal organs of aquatic animals. Due to the ban of antibiotics for aquaculture use, this study was carried out to evaluate the potential of citronella essential oil as alternative to commercial antibiotic use against systemic bacteria in cultured aquatic animals. Materials & Methods The essential oil of C. nardus was prepared by using the steam distillation method and the chemical composition of the essential oil was analyzed by gas chromatography–mass spectroscopy (GC–MS). Minimum inhibitory concentration (MIC) of the essential oil tested against bacterial isolates from various aquatic animals and ATCC type strains were determined using two-fold broth micro dilution method with kanamycin and eugenol as positive controls. Results A total of 22 chemical compounds were detected in C. nardus essential oil with 6-octenal, 3, 7-dimethyl- or citronellal representing the major compounds (29.6%). The MIC values of the citronella oil ranged from 0.244 µg/ml to 0.977 µg/ml when tested against the bacterial isolates. Conclusion The results of the present study revealed the potential of C. nardus essential oil as alternative to commercial antibiotics for aquaculture use. PMID:23825733

Impact of Sampling and Cellular Separation on Amino Acid Determinations in Drosophila Hemolymph.

PubMed

Cabay, Marissa R; Harris, Jasmine C; Shippy, Scott A

2018-04-03

The fruit fly is a frequently used model system with a high degree of human disease-related genetic homology. The quantitative chemical analysis of fruit fly tissues and hemolymph uniquely brings chemical signaling and compositional information to fly experimentation. The work here explores the impact of measured chemical content of hemolymph with three aspects of sample collection and preparation. Cellular content of hemolymph was quantitated and removed to determine hemolymph composition changes for seven primary amine analytes. Hemolymph sampling methods were adapted to determine differences in primary amine composition of hemolymph collected from the head, antenna, and abdomen. Also, three types of anesthesia were employed with hemolymph collection to quantitate effects on measured amino acid content. Cell content was found to be 45.4 ± 22.1 cells/nL of hemolymph collected from both adult and larvae flies. Cell-concentrated fractions of adult, but not larvae, hemolymph were found to have higher and more variable amine content. There were amino acid content differences found between all three areas indicating a robust method to characterize chemical markers from specific regions of a fly, and these appear related to physiological activity. Methods of anesthesia have an impact on hemolymph amino acid composition related to overall physiological impact to fly including higher amino acid content variability and oxygen deprivation effects. Together, these analyses identify potential complications with Drosophila hemolymph analysis and opportunities for future studies to relate hemolymph content with model physiological activity.

Removal of synthetic dyes from wastewaters: a review.

PubMed

Forgacs, Esther; Cserháti, Tibor; Oros, Gyula

2004-09-01

The more recent methods for the removal of synthetic dyes from waters and wastewater are complied. The various methods of removal such as adsorption on various sorbents, chemical decomposition by oxidation, photodegradation, and microbiological decoloration, employing activated sludge, pure cultures and microbe consortiums are described. The advantages and disadvantages of the various methods are discussed and their efficacies are compared.

Anti-inflammatory and antioxidant activity of polyphenolic extracts from Lactuca sativa (var. Maravilla de Verano) under different farming methods.

PubMed

Adesso, Simona; Pepe, Giacomo; Sommella, Eduardo; Manfra, Michele; Scopa, Antonio; Sofo, Adriano; Tenore, Gian Carlo; Russo, Mariateresa; Di Gaudio, Francesca; Autore, Giuseppina; Campiglia, Pietro; Marzocco, Stefania

2016-09-01

Besides their nutritional value, vegetables are a source of health-promoting compounds, such as polyphenols, and their content can be influenced by the particular farming method. In this study polyphenolic extracts from Lactuca sativa (var. Maravilla de verano) plants cultivated with different farming methods were chemically characterised and tested in vitro and ex vivo inflammation models. The tested extacts (250-2.5 µg mL(-1) ) were able to reduce both the inflammatory and oxidative stress in LPS-stimulated J774A.1 murine monocyte macrophage cells, by lowering the release of nitric oxide (NO) and reactive oxygen species (ROS) and promoting nuclear translocation of nuclear factor (erythroid-derived 2)-like 2; (Nrf2) and nuclear factor-κB (NF-κB). In this regard, quantitative profiles revealed different amounts of polyphenols, in particular quercetin levels were higher in plants under mineral fertilised treatment. Those extract showed an enhanced anti-inflammatory and antioxidant activity. Our data showed the anti-inflammatory and antioxidant potential of Maravilla de Verano polyphenolic extracts. The effect of farming methods on polyphenolic levels was highlighted. The higher reduction of inflammatory mediators release in extracts from plants cultivated under mineral fertilisation treatment was correlated to the higher amount of quercetin. These results can be useful for both nutraceutical or agronomic purposes. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

Toward High-Level Theoretical Studies of Large Biodiesel Molecules: An ONIOM [QCISD(T)/CBS:DFT] Study of the Reactions between Unsaturated Methyl Esters (C nH2 n-1COOCH3) and Hydrogen Radical.

PubMed

Zhang, Lidong; Meng, Qinghui; Chi, Yicheng; Zhang, Peng

2018-05-31

A two-layer ONIOM[QCISD(T)/CBS:DFT] method was proposed for the high-level single-point energy calculations of large biodiesel molecules and was validated for the hydrogen abstraction reactions of unsaturated methyl esters that are important components of real biodiesel. The reactions under investigation include all the reactions on the potential energy surface of C n H 2 n-1 COOCH 3 ( n = 2-5, 17) + H, including the hydrogen abstraction, the hydrogen addition, the isomerization (intramolecular hydrogen shift), and the β-scission reactions. By virtue of the introduced concept of chemically active center, a unified specification of chemically active portion for the ONIOM (ONIOM = our own n-layered integrated molecular orbital and molecular mechanics) method was proposed to account for the additional influence of C═C double bond. The predicted energy barriers and heats of reaction by using the ONIOM method are in very good agreement with those obtained by using the widely accepted high-level QCISD(T)/CBS theory, as verified by the computational deviations being less than 0.15 kcal/mol, for almost all the reaction pathways under investigation. The method provides a computationally accurate and affordable approach to combustion chemists for high-level theoretical chemical kinetics of large biodiesel molecules.

Fluorescence-based assay as a new screening tool for toxic chemicals

PubMed Central

Moczko, Ewa; Mirkes, Evgeny M.; Cáceres, César; Gorban, Alexander N.; Piletsky, Sergey

2016-01-01

Our study involves development of fluorescent cell-based diagnostic assay as a new approach in high-throughput screening method. This highly sensitive optical assay operates similarly to e-noses and e-tongues which combine semi-specific sensors and multivariate data analysis for monitoring biochemical processes. The optical assay consists of a mixture of environmental-sensitive fluorescent dyes and human skin cells that generate fluorescence spectra patterns distinctive for particular physico-chemical and physiological conditions. Using chemometric techniques the optical signal is processed providing qualitative information about analytical characteristics of the samples. This integrated approach has been successfully applied (with sensitivity of 93% and specificity of 97%) in assessing whether particular chemical agents are irritating or not for human skin. It has several advantages compared with traditional biochemical or biological assays and can impact the new way of high-throughput screening and understanding cell activity. It also can provide reliable and reproducible method for assessing a risk of exposing people to different harmful substances, identification active compounds in toxicity screening and safety assessment of drugs, cosmetic or their specific ingredients. PMID:27653274

Fluorescence-based assay as a new screening tool for toxic chemicals.

PubMed

Moczko, Ewa; Mirkes, Evgeny M; Cáceres, César; Gorban, Alexander N; Piletsky, Sergey

2016-09-22

Our study involves development of fluorescent cell-based diagnostic assay as a new approach in high-throughput screening method. This highly sensitive optical assay operates similarly to e-noses and e-tongues which combine semi-specific sensors and multivariate data analysis for monitoring biochemical processes. The optical assay consists of a mixture of environmental-sensitive fluorescent dyes and human skin cells that generate fluorescence spectra patterns distinctive for particular physico-chemical and physiological conditions. Using chemometric techniques the optical signal is processed providing qualitative information about analytical characteristics of the samples. This integrated approach has been successfully applied (with sensitivity of 93% and specificity of 97%) in assessing whether particular chemical agents are irritating or not for human skin. It has several advantages compared with traditional biochemical or biological assays and can impact the new way of high-throughput screening and understanding cell activity. It also can provide reliable and reproducible method for assessing a risk of exposing people to different harmful substances, identification active compounds in toxicity screening and safety assessment of drugs, cosmetic or their specific ingredients.

Fluorescence-based assay as a new screening tool for toxic chemicals

NASA Astrophysics Data System (ADS)

Moczko, Ewa; Mirkes, Evgeny M.; Cáceres, César; Gorban, Alexander N.; Piletsky, Sergey

2016-09-01

Our study involves development of fluorescent cell-based diagnostic assay as a new approach in high-throughput screening method. This highly sensitive optical assay operates similarly to e-noses and e-tongues which combine semi-specific sensors and multivariate data analysis for monitoring biochemical processes. The optical assay consists of a mixture of environmental-sensitive fluorescent dyes and human skin cells that generate fluorescence spectra patterns distinctive for particular physico-chemical and physiological conditions. Using chemometric techniques the optical signal is processed providing qualitative information about analytical characteristics of the samples. This integrated approach has been successfully applied (with sensitivity of 93% and specificity of 97%) in assessing whether particular chemical agents are irritating or not for human skin. It has several advantages compared with traditional biochemical or biological assays and can impact the new way of high-throughput screening and understanding cell activity. It also can provide reliable and reproducible method for assessing a risk of exposing people to different harmful substances, identification active compounds in toxicity screening and safety assessment of drugs, cosmetic or their specific ingredients.

Glutamic Acid Selective Chemical Cleavage of Peptide Bonds.

PubMed

Nalbone, Joseph M; Lahankar, Neelam; Buissereth, Lyssa; Raj, Monika

2016-03-04

Site-specific hydrolysis of peptide bonds at glutamic acid under neutral aqueous conditions is reported. The method relies on the activation of the backbone amide chain at glutamic acid by the formation of a pyroglutamyl (pGlu) imide moiety. This activation increases the susceptibility of a peptide bond toward hydrolysis. The method is highly specific and demonstrates broad substrate scope including cleavage of various bioactive peptides with unnatural amino acid residues, which are unsuitable substrates for enzymatic hydrolysis.

Synthesis, X-ray diffraction method, spectroscopic characterization (FT-IR, 1H and 13C NMR), antimicrobial activity, Hirshfeld surface analysis and DFT computations of novel sulfonamide derivatives

NASA Astrophysics Data System (ADS)

Demircioğlu, Zeynep; Özdemir, Fethi Ahmet; Dayan, Osman; Şerbetçi, Zafer; Özdemir, Namık

2018-06-01

Synthesized compounds of N-(2-aminophenyl)benzenesulfonamide 1 and (Z)-N-(2-((2-nitrobenzylidene)amino)phenyl)benzenesulfonamide 2 were characterized by antimicrobial activity, FT-IR, 1H and 13C NMR. Two new Schiff base ligands containing aromatic sulfonamide fragment of (Z)-N-(2-((3-nitrobenzylidene)amino)phenyl)benzenesulfonamide 3 and (Z)-N-(2-((4-nitrobenzylidene)amino)phenyl)benzenesulfonamide 4 were synthesized and investigated by spectroscopic techniques including 1H and 13C NMR, FT-IR, single crystal X-ray diffraction, Hirshfeld surface, theoretical method analyses and by antimicrobial activity. The molecular geometry obtained from the X-ray structure determination was optimized Density Functional Theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set in ground state. From the optimized geometry of the molecules of 3 and 4, the geometric parameters, vibrational wavenumbers and chemical shifts were computed. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP 6-311G++(d,p) was a successful choice. After a successful optimization, frontier molecular orbitals, chemical activity, non-linear optical properties (NLO), molecular electrostatic mep (MEP), Mulliken population method, natural population analysis (NPA) and natural bond orbital analysis (NBO), which cannot be obtained experimentally, were calculated and investigated.

Endocrine Profiling and Prioritization of Environmental Chemicals Using ToxCast Data

PubMed Central

Reif, David M.; Martin, Matthew T.; Tan, Shirlee W.; Houck, Keith A.; Judson, Richard S.; Richard, Ann M.; Knudsen, Thomas B.; Dix, David J.; Kavlock, Robert J.

2010-01-01

Background The prioritization of chemicals for toxicity testing is a primary goal of the U.S. Environmental Protection Agency (EPA) ToxCast™ program. Phase I of ToxCast used a battery of 467 in vitro, high-throughput screening assays to assess 309 environmental chemicals. One important mode of action leading to toxicity is endocrine disruption, and the U.S. EPA’s Endocrine Disruptor Screening Program (EDSP) has been charged with screening pesticide chemicals and environmental contaminants for their potential to affect the endocrine systems of humans and wildlife. Objective The goal of this study was to develop a flexible method to facilitate the rational prioritization of chemicals for further evaluation and demonstrate its application as a candidate decision-support tool for EDSP. Methods Focusing on estrogen, androgen, and thyroid pathways, we defined putative endocrine profiles and derived a relative rank or score for the entire ToxCast library of 309 unique chemicals. Effects on other nuclear receptors and xenobiotic metabolizing enzymes were also considered, as were pertinent chemical descriptors and pathways relevant to endocrine-mediated signaling. Results Combining multiple data sources into an overall, weight-of-evidence Toxicological Priority Index (ToxPi) score for prioritizing further chemical testing resulted in more robust conclusions than any single data source taken alone. Conclusions Incorporating data from in vitro assays, chemical descriptors, and biological pathways in this prioritization schema provided a flexible, comprehensive visualization and ranking of each chemical’s potential endocrine activity. Importantly, ToxPi profiles provide a transparent visualization of the relative contribution of all information sources to an overall priority ranking. The method developed here is readily adaptable to diverse chemical prioritization tasks. PMID:20826373

Application of Computational and High-Throughput in vitro ...

EPA Pesticide Factsheets

Abstract: There are tens of thousands of man-made chemicals to which humans are exposed, but only a fraction of these have the extensive in vivo toxicity data used in most traditional risk assessments. This lack of data, coupled with concerns about testing costs and animal use, are driving the development of new methods for assessing the risk of toxicity. These methods include the use of in vitro high-throughput screening assays and computational models. This talk will review a variety of high-throughput, non-animal methods being used at the U.S. EPA to screen chemicals for a variety of toxicity endpoints, with a focus on their potential to be endocrine disruptors as part of the Endocrine Disruptor Screening Program (EDSP). These methods all start with the use of in vitro assays, e.g. for activity against the estrogen and androgen receptors (ER and AR) and targets in the steroidogenesis and thyroid signaling pathways. Because all individual assays are subject to a variety of noise processes and technology-specific assay artefacts, we have developed methods to create consensus predictions from multiple assays against the same target. The goal of these models is to both robustly predict in vivo activity, and also to provide quantitative estimates of uncertainty. This talk will describe these models, and how they are validated against both in vitro and in vivo reference chemicals. The U.S. EPA has deemed the in vitro ER model results to be of high enough accuracy t

Application of computational and high-throughput in vitro ...

EPA Pesticide Factsheets

Abstract: There are tens of thousands of man-made chemicals to which humans are exposed, but only a fraction of these have the extensive in vivo toxicity data used in most traditional risk assessments. This lack of data, coupled with concerns about testing costs and animal use, are driving the development of new methods for assessing the risk of toxicity. These methods include the use of in vitro high-throughput screening assays and computational models. This talk will review a variety of high-throughput, non-animal methods being used at the U.S. EPA to screen chemicals for their potential to be endocrine disruptors as part of the Endocrine Disruptor Screening Program (EDSP). These methods all start with the use of in vitro assays, e.g. for activity against the estrogen and androgen receptors (ER and AR) and targets in the steroidogenesis and thyroid signaling pathways. Because all individual assays are subject to a variety of noise processes and technology-specific assay artefacts, we have developed methods to create consensus predictions from multiple assays against the same target. The goal of these models is to both robustly predict in vivo activity, and also to provide quantitative estimates of uncertainty. This talk will describe these models, and how they are validated against both in vitro and in vivo reference chemicals. The U.S. EPA has deemed the in vitro ER model results to be of high enough accuracy to be used as a substitute for the current EDSP Ti

Assessing deep and shallow learning methods for quantitative prediction of acute chemical toxicity.

PubMed

Liu, Ruifeng; Madore, Michael; Glover, Kyle P; Feasel, Michael G; Wallqvist, Anders

2018-05-02

Animal-based methods for assessing chemical toxicity are struggling to meet testing demands. In silico approaches, including machine-learning methods, are promising alternatives. Recently, deep neural networks (DNNs) were evaluated and reported to outperform other machine-learning methods for quantitative structure-activity relationship modeling of molecular properties. However, most of the reported performance evaluations relied on global performance metrics, such as the root mean squared error (RMSE) between the predicted and experimental values of all samples, without considering the impact of sample distribution across the activity spectrum. Here, we carried out an in-depth analysis of DNN performance for quantitative prediction of acute chemical toxicity using several datasets. We found that the overall performance of DNN models on datasets of up to 30,000 compounds was similar to that of random forest (RF) models, as measured by the RMSE and correlation coefficients between the predicted and experimental results. However, our detailed analyses demonstrated that global performance metrics are inappropriate for datasets with a highly uneven sample distribution, because they show a strong bias for the most populous compounds along the toxicity spectrum. For highly toxic compounds, DNN and RF models trained on all samples performed much worse than the global performance metrics indicated. Surprisingly, our variable nearest neighbor method, which utilizes only structurally similar compounds to make predictions, performed reasonably well, suggesting that information of close near neighbors in the training sets is a key determinant of acute toxicity predictions.

General Theories of Chemical Disinfection and Sterilization of Sludge--Part 3.

ERIC Educational Resources Information Center

Wang, Mu Hao; And Others

1978-01-01

A general discussion of sewage sterilization methods, including techniques using pH, Chlorine, Chlorine Dioxide, Ozone, Iodine and Bromine, metal ions, and cationic surface active agents is presented. (MDR)

Nanoreactors comprising a nanoreactor shell enveloping a space, and method of making

DOEpatents

Alivisatos, A Paul [Oakland, CA; Yin, Yadong [Moreno Valley, CA; Rioux, Robert M [Somerville, MA; Somorjai, Gabor A [Berkeley, CA

2011-01-25

Described herein are nanoreactors having various shapes that can be produced by a simple chemical process. The nanoreactors described herein may have a shell as thin as 0.5 nm and outside diameters that can be controlled by the process of making and have a nanoparticle enclosed therein. The nanoreactors have catalytic activity and may be used to catalyze a variety of chemical reactions.

Perspectives on Non-Animal Alternatives for Assessing Sensitization Potential in Allergic Contact Dermatitis

PubMed Central

Sharma, Nripen S.; Jindal, Rohit; Mitra, Bhaskar; Lee, Serom; Li, Lulu; Maguire, Tim J.; Schloss, Rene; Yarmush, Martin L.

2014-01-01

Skin sensitization remains a major environmental and occupational health hazard. Animal models have been used as the gold standard method of choice for estimating chemical sensitization potential. However, a growing international drive and consensus for minimizing animal usage have prompted the development of in vitro methods to assess chemical sensitivity. In this paper, we examine existing approaches including in silico models, cell and tissue based assays for distinguishing between sensitizers and irritants. The in silico approaches that have been discussed include Quantitative Structure Activity Relationships (QSAR) and QSAR based expert models that correlate chemical molecular structure with biological activity and mechanism based read-across models that incorporate compound electrophilicity. The cell and tissue based assays rely on an assortment of mono and co-culture cell systems in conjunction with 3D skin models. Given the complexity of allergen induced immune responses, and the limited ability of existing systems to capture the entire gamut of cellular and molecular events associated with these responses, we also introduce a microfabricated platform that can capture all the key steps involved in allergic contact sensitivity. Finally, we describe the development of an integrated testing strategy comprised of two or three tier systems for evaluating sensitization potential of chemicals. PMID:24741377

A Novel Two-Step Hierarchial Quantitative Structure-Activity ...

EPA Pesticide Factsheets

Background: Accurate prediction of in vivo toxicity from in vitro testing is a challenging problem. Large public–private consortia have been formed with the goal of improving chemical safety assessment by the means of high-throughput screening. Methods and results: A database containing experimental cytotoxicity values for in vitro half-maximal inhibitory concentration (IC50) and in vivo rodent median lethal dose (LD50) for more than 300 chemicals was compiled by Zentralstelle zur Erfassung und Bewertung von Ersatz- und Ergaenzungsmethoden zum Tierversuch (ZEBET ; National Center for Documentation and Evaluation of Alternative Methods to Animal Experiments) . The application of conventional quantitative structure–activity relationship (QSAR) modeling approaches to predict mouse or rat acute LD50 values from chemical descriptors of ZEBET compounds yielded no statistically significant models. The analysis of these data showed no significant correlation between IC50 and LD50. However, a linear IC50 versus LD50 correlation could be established for a fraction of compounds. To capitalize on this observation, we developed a novel two-step modeling approach as follows. First, all chemicals are partitioned into two groups based on the relationship between IC50 and LD50 values: One group comprises compounds with linear IC50 versus LD50 relationships, and another group comprises the remaining compounds. Second, we built conventional binary classification QSAR models t

Exploring the structure-activity relations of N-carbethoxyphthalimide by combining FTIR, FT-Raman and NMR spectroscopy with DFT electronic structure method.

PubMed

Arjunan, V; Govindaraja, S Thillai; Ravindran, P; Mohan, S

2014-01-01

The complete vibrational assignment and analysis of N-carbethoxyphthalimide were carried out using the experimental FTIR and FT-Raman data in the range 4000-450 and 4000-100 cm(-1), respectively along with quantum chemical studies of the compound using DFT-B3LYP gradient calculations employing the 6-31G**, 6-311++G** and cc-pVDZ basis sets. The 1H (400 MHz; CDCl3) and 13C (100 MHz;CDCl3) nuclear magnetic resonance (NMR) spectra were also recorded. Due to the partial ionic nature of the carbonyl group, the carbon atoms C1 and C3 in NCEP show downfield effect and the corresponding observed chemical shift of both are observed at 163.76 ppm and the carbon atom C16 in the carbethoxy group also give signal in the downfield at 148.45 ppm. The active sites are determined by molecular electrostatic potential. The possible electronic transitions are determined by HOMO and LUMO orbital shapes and their energies. The structure-chemical reactivity relations of the compound were determined through chemical potential, global hardness, global softness, electronegativity, electrophilicity and local reactivity descriptors by conceptual DFT methods. Copyright © 2013 Elsevier B.V. All rights reserved.

Characterizing and quantifying the shrinkage resistance of alkali-activated (cement-free) concrete and evaluating potential methods for reducing early-age cracking in pavements and bridges.

DOT National Transportation Integrated Search

2015-12-01

This report summarizes the findings of an experimental investigation into shrinkage, and the mitigation thereof, in alkali-activated : fly ash and slag binders and concrete. The early-age (chemical and autogenous) and later-age (drying and : carbonat...

Microscopic Analysis of Plankton, Periphyton, and Activated Sludge. Training Manual.

ERIC Educational Resources Information Center

Environmental Protection Agency, Washington, DC. Office of Water Programs.

This manual is intended for professional personnel in the fields of water pollution control, limnology, water supply and waste treatment. Primary emphasis is given to practice in the identification and enumeration of microscopic organisms which may be encountered in water and activated sludge. Methods for the chemical and instrumental evaluation…

Current limitations and a path forward to improve testing for the environmental assessment of endocrine active substances

EPA Science Inventory

To assess the hazards and risks of possible endocrine active chemicals (EACs) there is a need for robust, validated test methods that detect perturbation of endocrine pathways of concern and provide insights reliable information as to assess to potential adverse effects on apical...

Comparative hygienic assessment of active ingredients content in the air environment after treatment of cereal spiked crops by combined fungicides.

PubMed

Kondratiuk, Mykola; Blagaia, Anna; Pelo, Ihor

2018-01-01

Introduction: The quality of the air environment significantly affects the health of the population. Chemical plant protection products in the spring and summer time may be the main pollutants of the air environment in rural areas. Chemical plant protection products are dangerous substances of anthropogenic origin. If applying pesticides in high concentrations, the risk of poisoning by active ingredients of pesticide preparations in workers directly contacting with it increases. The aim: Comparative hygienic assessment of active ingredients content in the air environment after treatment of cereal spiked crops by combined fungicides was the aim of the work. Materials and methods: Active ingredients of the studied combined fungicides, samples of air, and swabs from workers' skin and stripes from overalls were materials of the research. Methods of full-scale in-field hygienic experiment, gas-liquid chromatography, high-performance liquid chromatography, as well as statistical and bibliographic methods were used in the research. Results and conclusions: Active ingredients of the studied combined fungicides were not detected in the working zone air and atmospheric air at the levels exceeding the limits of its detection by appropriate chromatography methods. Findings confirmed the air environment safety for agricultural workers and rural population if studied combined fungicides are applied following the hygienically approved suggested application rates and in accordance of good agricultural practice rules. However the possible complex risk for workers after certain studied fungicides application may be higher than acceptable due to the elevated values for dermal effects. The complex risk was higher than acceptable in еру case of aerial spraying of both studied fungicides, meanwhile only one combination of active ingredients revealed possible risk for workers applying fungicides by rod method of cereal spiked crops treatment.

Facile high-throughput forward chemical genetic screening by in situ monitoring of glucuronidase-based reporter gene expression in Arabidopsis thaliana

PubMed Central

Halder, Vivek; Kombrink, Erich

2015-01-01

The use of biologically active small molecules to perturb biological functions holds enormous potential for investigating complex signaling networks. However, in contrast to animal systems, the search for and application of chemical tools for basic discovery in the plant sciences, generally referred to as “chemical genetics,” has only recently gained momentum. In addition to cultured cells, the well-characterized, small-sized model plant Arabidopsis thaliana is suitable for cultivation in microplates, which allows employing diverse cell- or phenotype-based chemical screens. In such screens, a chemical's bioactivity is typically assessed either through scoring its impact on morphological traits or quantifying molecular attributes such as enzyme or reporter activities. Here, we describe a facile forward chemical screening methodology for intact Arabidopsis seedlings harboring the β-glucuronidase (GUS) reporter by directly quantifying GUS activity in situ with 4-methylumbelliferyl-β-D-glucuronide (4-MUG) as substrate. The quantitative nature of this screening assay has an obvious advantage over the also convenient histochemical GUS staining method, as it allows application of statistical procedures and unbiased hit selection based on threshold values as well as distinction between compounds with strong or weak bioactivity. At the same time, the in situ bioassay is very convenient requiring less effort and time for sample handling in comparison to the conventional quantitative in vitro GUS assay using 4-MUG, as validated with several Arabidopsis lines harboring different GUS reporter constructs. To demonstrate that the developed assays is particularly suitable for large-scale screening projects, we performed a pilot screen for chemical activators or inhibitors of salicylic acid-mediated defense signaling using the Arabidopsis PR1p::GUS line. Importantly, the screening methodology provided here can be adopted for any inducible GUS reporter line. PMID:25688251

PROXIMAL: a method for Prediction of Xenobiotic Metabolism.

PubMed

Yousofshahi, Mona; Manteiga, Sara; Wu, Charmian; Lee, Kyongbum; Hassoun, Soha

2015-12-22

Contamination of the environment with bioactive chemicals has emerged as a potential public health risk. These substances that may cause distress or disease in humans can be found in air, water and food supplies. An open question is whether these chemicals transform into potentially more active or toxic derivatives via xenobiotic metabolizing enzymes expressed in the body. We present a new prediction tool, which we call PROXIMAL (Prediction of Xenobiotic Metabolism) for identifying possible transformation products of xenobiotic chemicals in the liver. Using reaction data from DrugBank and KEGG, PROXIMAL builds look-up tables that catalog the sites and types of structural modifications performed by Phase I and Phase II enzymes. Given a compound of interest, PROXIMAL searches for substructures that match the sites cataloged in the look-up tables, applies the corresponding modifications to generate a panel of possible transformation products, and ranks the products based on the activity and abundance of the enzymes involved. PROXIMAL generates transformations that are specific for the chemical of interest by analyzing the chemical's substructures. We evaluate the accuracy of PROXIMAL's predictions through case studies on two environmental chemicals with suspected endocrine disrupting activity, bisphenol A (BPA) and 4-chlorobiphenyl (PCB3). Comparisons with published reports confirm 5 out of 7 and 17 out of 26 of the predicted derivatives for BPA and PCB3, respectively. We also compare biotransformation predictions generated by PROXIMAL with those generated by METEOR and Metaprint2D-react, two other prediction tools. PROXIMAL can predict transformations of chemicals that contain substructures recognizable by human liver enzymes. It also has the ability to rank the predicted metabolites based on the activity and abundance of enzymes involved in xenobiotic transformation.

Occurrence of Legionella in wastewater treatment plants linked to wastewater characteristics.

PubMed

Caicedo, C; Beutel, S; Scheper, T; Rosenwinkel, K H; Nogueira, R

2016-08-01

In recent years, the occurrence of Legionella in wastewater treatment plants (WWTP) has often been reported. However, until now there is limited knowledge about the factors that promote Legionella's growth in such systems. The aim of this study was to investigate the chemical wastewater parameters that might be correlated to the concentration of Legionella spp. in WWTP receiving industrial effluents. For this purpose, samples were collected at different processes in three WWTP. In 100 % of the samples taken from the activated sludge tanks Legionella spp. were detected at varying concentrations (4.8 to 5.6 log GU/mL) by the quantitative real-time polymerase chain reaction method, but not by the culture method. Statistical analysis with various parameters yielded positive correlations of Legionella spp. concentration with particulate chemical oxygen demand, Kjeldahl nitrogen and protein concentration. Amino acids were quantified in wastewater and activated sludge samples at concentrations that may not support the growth of Legionella, suggesting that in activated sludge tanks this bacterium multiplied in protozoan hosts.

Activation of structural carbon fibres for potential applications in multifunctional structural supercapacitors.

PubMed

Qian, Hui; Diao, Hele; Shirshova, Natasha; Greenhalgh, Emile S; Steinke, Joachim G H; Shaffer, Milo S P; Bismarck, Alexander

2013-04-01

The feasibility of modifying conventional structural carbon fibres via activation has been studied to create fibres, which can be used simultaneously as electrode and reinforcement in structural composite supercapacitors. Both physical and chemical activation, including using steam, carbon dioxide, acid and potassium hydroxide, were conducted and the resulting fibre properties compared. It was proven that the chemical activation using potassium hydroxide is an effective method to prepare activated structural carbon fibres that possess both good electrochemical and mechanical properties. The optimal activation conditions, such as the loading of activating agent and the burn-off of carbon fibres, was identified and delivered a 100-fold increase in specific surface area and 50-fold improvement in specific electrochemical capacitance without any degradation of the fibre mechanical properties. The activation process was successfully scaled-up, showing good uniformity and reproducibility. These activated structural carbon fibres are promising candidates as reinforcement/electrodes for multifunctional structural energy storage devices. Copyright © 2012 Elsevier Inc. All rights reserved.

In situ mineralogical-chemical analysis of Martian materials at landing/roving sites by active and passive remote sensing methods

NASA Technical Reports Server (NTRS)

Neukum, G.; Lehmann, F.; Regner, P.; Jaumann, R.

1988-01-01

Remote sensing of the Martian surface from the ground and from orbiting spacecraft has provided some first-order insight into the mineralogical-chemical composition and the weathering state of Martian surface materials. Much more detailed information can be gathered from performing such measurements in situ at the landing sites or from a rover in combination with analogous measurements from orbit. Measurements in the wavelength range of approximately 0.3 to 12.0 micrometers appear to be suitable to characterize much of the physical, mineralogical, petrological, and chemical properties of Martian surface materials and the weathering and other alteration processes that have acted on them. It is of particular importance to carry out measurements at the same time over a broad wavelength range since the reflectance signatures are caused by different effects and hence give different and complementing information. It appears particularly useful to employ a combination of active and passive methods because the use of active laser spectroscopy allows the obtaining of specific information on thermal infrared reflectance of surface materials. It seems to be evident that a spectrometric survey of Martian materials has to be focused on the analysis of altered and fresh mafic materials and rocks, water-bearing silicates, and possibly carbonates.

Chemical constituents and biological activities of Dianthus elegans var. elegans.

PubMed

Mutlu, Kiymet; Sarikahya, Nazli Boke; Nalbantsoy, Ayse; Kirmizigul, Suheyla

2018-06-01

Chemical investigation of the aerial parts of Dianthus elegans var. elegans afforded two previously undescribed saponins, named dianosides M-N (1-2), together with four oleanane-type triterpenoid glycosides (3-6). Their structures were elucidated as 3-O-α-L-arabinofuranosyl-16α-hydroxyolean-12-ene-23α, 28β-dioic acid (1) and 3-O-α-L-arabinofuranosyl-(1 → 3)-β-D-glucopyranosyl 16α-hydroxyolean-12-ene-23α-oic acid, 28-O-β-D-glucopyranosyl-(1 → 6)-β-D-glycosyl ester (2) by chemical and extensive spectroscopic methods including IR, 1D, 2D NMR and HRESIMS. Both of the saponins were evaluated for their cytotoxicities against HEK-293, A-549 and HeLa human cancer cells using the MTT method. All compounds showed no substantial cytotoxic activity against tested cell lines. However, dianosides M-N and the n-butanol fraction exhibited considerable haemolysis in human erythrocyte cells. The immunomodulatory properties of dianosides M-N were also evaluated in activated whole blood cells by PMA plus ionomycin. Dianosides M-N increased IL-1β concentration significantly whereas the n-butanol fraction slightly augmented IL-1β secretion. All compounds did not change IL-2 and IFN-γ levels considerably.

Improving chemical education from high school to college using a more hands-on approach

NASA Astrophysics Data System (ADS)

Ruddick, Kristie Winfield

In this work, various alternative teaching methods and activities for chemical education are developed, presented, and evaluated. In the first study, an original hands-on activity using LEGO® blocks to model ionic chemical formulas is presented together with quantitative and qualitative data regarding its educational effectiveness. Students explore cation to anion ratios using LEGO® blocks to represent trivalent, divalent and monovalent cations and anions. High school chemistry students who participated in the LEGO® lab showed significantly higher post-test scores than other students. The second study grows out of the creation of a computational lab module that is shown to significantly increase student learning in the subject of molecular orbital theory in first semester college General Chemistry. The third and final study presented is a course redesign project for college CHEM 1100, Preparation for General Chemistry. In this project the classroom is “flipped”. Students watch video lectures at home, and spend class time working with peers and the instructor on problem solving activities. The results presented here are one of the first quantitative studies showing the effectiveness of “flipping the classroom”. Students who were taught using the Reverse-Instruction (RI) method had significantly higher success in both the Preparation for General Chemistry course and traditionally taught General Chemistry I the following semester.

Preventing hypothermia: comparison of current devices used by the US Army in an in vitro warmed fluid model.

PubMed

Allen, Paul B; Salyer, Steven W; Dubick, Michael A; Holcomb, John B; Blackbourne, Lorne H

2010-07-01

The purpose of this study was to develop an in vitro torso model constructed with fluid bags and to determine whether this model could be used to differentiate between the heat prevention performance of devices with active chemical or radiant forced-air heating systems compared with passive heat loss prevention devices. We tested three active (Hypothermia Prevention Management Kit [HPMK], Ready-Heat, and Bair Hugger) and five passive (wool, space blankets, Blizzard blankets, human remains pouch, and Hot Pocket) hypothermia prevention products. Active warming devices included products with chemically or electrically heated systems. Both groups were tested on a fluid model warmed to 37 degrees C versus a control with no warming device. Core temperatures were recorded every 5 minutes for 120 minutes in total. Products that prevent heat loss with an actively heated element performed better than most passive prevention methods. The original HPMK achieved and maintained significantly higher temperatures than all other methods and the controls at 120 minutes (p < 0.05). None of the devices with an actively heated element achieved the sustained 44 degrees C that could damage human tissue if left in place for 6 hours. The best passive methods of heat loss prevention were the Hot Pocket and Blizzard blanket, which performed the same as two of the three active heating methods tested at 120 minutes. Our in vitro fluid bag "torso" model seemed sensitive to detect heat loss in the evaluation of several active or passive warming devices. All active and most passive devices were better than wool blankets. Under conditions near room temperature, passive warming methods (Blizzard blanket or the Hot Pocket) were as effective as active warming devices other than the original HPMK. Further studies are necessary to determine how these data can translate to field conditions in preventing heat loss in combat casualties.

Antitumor activity of Annona squamosa seed oil.

PubMed

Chen, Yong; Chen, Yayun; Shi, Yeye; Ma, Chengyao; Wang, Xunan; Li, Yue; Miao, Yunjie; Chen, Jianwei; Li, Xiang

2016-12-04

Custard apple (Annona squamosa Linn.) is an edible tropical fruit, and its seeds have been used to treat "malignant sore" (cancer) and other usage as insecticide. A comparison of extraction processes, chemical composition analysis and antitumor activity of A. squamosa seed oil (ASO) were investigated. The optimal extraction parameters of ASO were established by comparing percolation, soxhlet, ultrasonic and SFE-CO 2 extraction methods. The chemical composition of fatty acid and content of total annonaceous acetogenins (ACGs) of ASO was investigated by GC-MS and colorimetric assay, and anti-tumor activity of ASO was tested using H 22 xenografts bearing mice. The optimal extraction parameters of ASO were obtained as follows: using soxhlet extraction method with extraction solvent of petroleum ether, temperature of 80°C, and extraction time of 90min. Under these conditions, the yield of ASO was 22.65%. GC-MS analysis results showed that the main chemical compositions of fatty acid of ASO were palmitic acid (9.92%), linoleic acid (20.49%), oleic acid (56.50%) and stearic acid (9.14%). The total ACGs content in ASO was 41.00mg/g. ASO inhibited the growth of H 22 tumor cells in mice with a maximum inhibitory rate of 53.54% by oral administration. Furthermore, it was found that ASO exerted an antitumor effect via decreasing interleukin-6 (IL-6), janus kinase (Jak) and phosphorylated signal transducers and activators of transcription (p-Stat3) expression. The results demonstrated that ASO suppressed the H 22 solid tumor development may due to its main chemical constituents unsaturated fatty acid and ACGs via IL-6/Jak/Stat3 pathway. ASO may be a potential candidate for the treatment of cancer. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Detection of anabolic androgenic steroid abuse in doping control using mammalian reporter gene bioassays.

PubMed

Houtman, Corine J; Sterk, Saskia S; van de Heijning, Monique P M; Brouwer, Abraham; Stephany, Rainer W; van der Burg, Bart; Sonneveld, Edwin

2009-04-01

Anabolic androgenic steroids (AAS) are a class of steroid hormones related to the male hormone testosterone. They are frequently detected as drugs in sport doping control. Being similar to or derived from natural male hormones, AAS share the activation of the androgen receptor (AR) as common mechanism of action. The mammalian androgen responsive reporter gene assay (AR CALUX bioassay), measuring compounds interacting with the AR can be used for the analysis of AAS without the necessity of knowing their chemical structure beforehand, whereas current chemical-analytical approaches may have difficulty in detecting compounds with unknown structures, such as designer steroids. This study demonstrated that AAS prohibited in sports and potential designer AAS can be detected with this AR reporter gene assay, but that also additional steroid activities of AAS could be found using additional mammalian bioassays for other types of steroid hormones. Mixtures of AAS were found to behave additively in the AR reporter gene assay showing that it is possible to use this method for complex mixtures as are found in doping control samples, including mixtures that are a result of multi drug use. To test if mammalian reporter gene assays could be used for the detection of AAS in urine samples, background steroidal activities were measured. AAS-spiked urine samples, mimicking doping positive samples, showed significantly higher androgenic activities than unspiked samples. GC-MS analysis of endogenous androgens and AR reporter gene assay analysis of urine samples showed how a combined chemical-analytical and bioassay approach can be used to identify samples containing AAS. The results indicate that the AR reporter gene assay, in addition to chemical-analytical methods, can be a valuable tool for the analysis of AAS for doping control purposes.

Identification of Chemicals Inducing Cardiomyocyte Proliferation in Developmental Stage-Specific Manner with Pluripotent Stem Cells

PubMed Central

Uosaki, Hideki; Magadum, Ajit; Seo, Kinya; Fukushima, Hiroyuki; Takeuchi, Ayako; Nakagawa, Yasuaki; Moyes, Kara White; Narazaki, Genta; Kuwahara, Koichiro; Laflamme, Michael; Matsuoka, Satoshi; Nakatsuji, Norio; Nakao, Kazuwa; Kwon, Chulan; Kass, David A.; Engel, Felix B.; Yamashita, Jun K.

2013-01-01

Background The proliferation of cardiomyocytes is highly restricted after postnatal maturation, limiting heart regeneration. Elucidation of the regulatory machineries for the proliferation and growth arrest of cardiomyocytes is imperative. Chemical biology is efficient to dissect molecular mechanisms of various cellular events and often provide therapeutic potentials. We have been investigating cardiovascular differentiation with pluripotent stem cells (PSCs). The combination of stem cell and chemical biology can provide novel approaches to investigate the molecular mechanisms and manipulation of cardiomyocyte proliferation. Methods and Results To identify chemicals that regulate cardiomyocyte proliferation, we performed a screening of a defined chemical library based on proliferation of mouse PSC-derived cardiomyocytes and identified 4 chemical compound groups - inhibitors of glycogen synthase kinase-3 (GSK3), p38 mitogen-activated protein kinase (MAPK) and Ca2+/calmodulin-dependent protein kinase II (CaMKII), and activators of extracellular signal-regulated kinase (ERK). Several appropriate combinations of chemicals synergistically enhanced proliferation of cardiomyocytes derived from both mouse and human PSCs, notably up to a 14-fold increase in mouse cardiomyocytes. We also examined the effects of identified chemicals on cardiomyocytes in various developmental stages and species. Whereas ERK activators and CaMKII inhibitors showed proliferative effects only on cardiomyocytes in early developmental stages, GSK3 and p38 MAPK inhibitors substantially and synergistically induced reentry and progression of cell cycle in not only neonatal but also adult cardiomyocytes. Conclusions Our approach successfully uncovered novel molecular targets and mechanisms controlling cardiomyocyte proliferation in distinct developmental stages and offered PSC-derived cardiomyocytes as a potent tool to explore chemical-based cardiac regenerative strategies. PMID:24141057

Comparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm.

PubMed

Skinnider, Michael A; Dejong, Chris A; Franczak, Brian C; McNicholas, Paul D; Magarvey, Nathan A

2017-08-16

Natural products represent a prominent source of pharmaceutically and industrially important agents. Calculating the chemical similarity of two molecules is a central task in cheminformatics, with applications at multiple stages of the drug discovery pipeline. Quantifying the similarity of natural products is a particularly important problem, as the biological activities of these molecules have been extensively optimized by natural selection. The large and structurally complex scaffolds of natural products distinguish their physical and chemical properties from those of synthetic compounds. However, no analysis of the performance of existing methods for molecular similarity calculation specific to natural products has been reported to date. Here, we present LEMONS, an algorithm for the enumeration of hypothetical modular natural product structures. We leverage this algorithm to conduct a comparative analysis of molecular similarity methods within the unique chemical space occupied by modular natural products using controlled synthetic data, and comprehensively investigate the impact of diverse biosynthetic parameters on similarity search. We additionally investigate a recently described algorithm for natural product retrobiosynthesis and alignment, and find that when rule-based retrobiosynthesis can be applied, this approach outperforms conventional two-dimensional fingerprints, suggesting it may represent a valuable approach for the targeted exploration of natural product chemical space and microbial genome mining. Our open-source algorithm is an extensible method of enumerating hypothetical natural product structures with diverse potential applications in bioinformatics.

Extension of in vivo half-life of biologically active peptides via chemical conjugation to XTEN protein polymer.

PubMed

Podust, Vladimir N; Sim, Bee-Cheng; Kothari, Dharti; Henthorn, Lana; Gu, Chen; Wang, Chia-wei; McLaughlin, Bryant; Schellenberger, Volker

2013-11-01

XTEN, unstructured biodegradable proteins, have been used to extend the in vivo half-life of genetically fused therapeutic proteins and peptides. To expand the applications of XTEN technology to half-life extension of other classes of molecules, XTEN protein polymers and methods for chemical XTENylation were developed. Two XTEN precursors were engineered to contain enzymatically removable purification tags. The proteins were readily expressed in bacteria and purified to homogeneity by chromatography techniques. As proof-of-principle, GLP2-2G peptide was chemically conjugated to each of the two XTEN protein polymers using maleimide-thiol chemistry. The monodisperse nature of XTEN protein polymer enabled reaction monitoring as well as the detection of peptide modifications in the conjugated state using reverse phase-high performance liquid chromatography (RP-HPLC) and electrospray ionization mass spectrometry. The resulting GLP2-2G-XTEN conjugates were purified by preparative RP-HPLC to homogeneity. In comparison with recombinantly fused GLP2-2G-XTEN, chemically conjugated GLP2-2G-XTEN molecules exhibited comparable in vitro activity, in vitro plasma stability and pharmacokinetics in rats. These data suggest that chemical XTENylation could effectively extend the half-life of a wide spectrum of biologically active molecules, therefore broadening its applicability.

Overview of iodine generation for oxygen-iodine lasers

NASA Astrophysics Data System (ADS)

Jirásek, Vít.

2012-01-01

A review of the methods for generation of iodine for oxygen-iodine lasers (OIL) is presented. The chemical and physical methods for production of both atomic (AI) and molecular (MI) iodine have been searched in order to improve the efficiency and/or technology of OILs. These trials were motivated by the estimations that a substantial part of singlet oxygen (SO) could be saved with these methods and the onset of the laser active medium will be accelerated. Vapour of MI can be generated by the evaporation of solid or pressurized liquid I2, or synthesized in situ by the reaction of Cl2 with either HI or CuI2. The chemical methods of generation of AI are based on the substitution of I atom in a molecule of HI or ICl by another halogen atom produced usually chemically. The discharge methods include the dissociation of various iodine compounds (organic iodides, I2, HI) in the RF, MW, DC-pulsed or DC-vortex stabilized discharge. Combined methods use discharge dissociation of molecules (H2, F2) to gain atoms which subsequently react to replace AI from the iodine compound. The chemical methods were quite successful in producing AI (up to the 100% yield), but the enhancement of the laser performance was not reported. The discharge methods had been subsequently improving and are today able to produce up to 0.4 mmol/s of AI at the RF power of 500 W. A substantial enhancement of the discharge- OIL performance (up to 40%) was reported. In the case of Chemical-OIL, the enhancement was reported only under the conditions of a low I2/O2 ratio, where the "standard" I2 dissociation by SO is slow. The small-signal gain up to 0.3 %/cm was achieved on the supersonic COIL using the HI dissociated in the RF discharge. Due to the complicated kinetics of the RI-I-I2-SO system and a strong coupling with the gas flow and mixing, the theoretical description of the problem is difficult. It, however, seems that we can expect the major improvement of the OIL performance for those systems, where the SO yield is rather low (DOIL) or for the high-pressure COIL, where the quenching processes are important and the shortage of the distance needed for the preparation of active media is essential.

Catalyst material and method of making

DOEpatents

Matson, Dean W.; Fulton, John L.; Linehan, John C.; Bean, Roger M.; Brewer, Thomas D.; Werpy, Todd A.; Darab, John G.

1997-01-01

The material of the present invention is a mixture of catalytically active material and carrier materials, which may be catalytically active themselves. Hence, the material of the present invention provides a catalyst particle that has catalytically active material throughout its bulk volume as well as on its surface. The presence of the catalytically active material throughout the bulk volume is achieved by chemical combination of catalytically active materials with carrier materials prior to or simultaneously with crystallite formation.

Catalyst material and method of making

DOEpatents

Matson, D.W.; Fulton, J.L.; Linehan, J.C.; Bean, R.M.; Brewer, T.D.; Werpy, T.A.; Darab, J.G.

1997-07-29

The material of the present invention is a mixture of catalytically active material and carrier materials, which may be catalytically active themselves. Hence, the material of the present invention provides a catalyst particle that has catalytically active material throughout its bulk volume as well as on its surface. The presence of the catalytically active material throughout the bulk volume is achieved by chemical combination of catalytically active materials with carrier materials prior to or simultaneously with crystallite formation. 7 figs.

Antibacterial Activity Of ternary semiconductor compounds AgInSe2 Nanoparticles Synthesized by Simple Chemical Method

NASA Astrophysics Data System (ADS)

Shehab, A. A.; Fadaam, S. A.; Abd, A. N.; Mustafa, M. H.

2018-05-01

In this objective AgInSe2Nanoparticles (AgInSe2 NPs) were prepared by a simple chemical method (SCM). The optica structural l and morphological properties of the synthesized AgInSe2 NPs swere investigated by using UVVI absorption atomic force microscopy AFMmf, Fourier Transform Infrared Spectroscopy and x-ray diffraction. The resistance of bacteria represents a trouble and the outlook for the use of antibiotics in the future until now uncertain. Measures must be taken to decrease this problem. Antibacterial activity of the AgInSe2 nanoparticles were exposed against several pathogenic bacteriaa including Klebsiella pneumonia KPa, Staphylococcus aureus, Bacillus subtili, Enterobacter Cloacae and Esherichia Coliby. Using a good spread method the results showed that AgInSe2 NPs had inhibitory effect versus some pathogenic bacteria with suppression area 18, 14 and 17 mm for SAgInSe2 NPs had an inhibitory effect against S Bacillus Subtilis 11 mm K EnterobactercCloacae 12 mm.

Study on Transformation of Ginsenosides in Different Methods

PubMed Central

Zheng, Meng-meng; Xu, Fang-xue; Li, Yu-juan; Xi, Xiao-zhi; Cui, Xiao-wei

2017-01-01

Ginseng is a traditional Chinese medicine and has the extensive pharmacological activity. Ginsenosides are the major constituent in ginseng and have the unique biological activity and medicinal value. Ginsenosides have the good effects on antitumor, anti-inflammatory, antioxidative and inhibition of the cell apoptosis. Studies have showed that the major ginsenosides could be converted into rare ginsenosides, which played a significant role in exerting pharmacological activity. However, the contents of some rare ginsenosides are very little. So it is very important to find the effective way to translate the main ginsenosides to rare ginsenosides. In order to provide the theoretical foundation for the transformation of ginsenoside in vitro, in this paper, many methods of the transformation of ginsenoside were summarized, mainly including physical methods, chemical methods, and biotransformation methods. PMID:29387726

Tooth Whitening And Temperature Rise With Two Bleaching Activation Methods

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

Abu-ElMagd, D. M.; El-Sayad, I. I.; Abd El-Gawad, L. M.

2009-09-27

To measure the tooth whitening and the surface and Intrapulpal temperature increase in vitro on freshly extracted upper human central incisors after chemical, Zoom AP light and diode laser activated bleaching. Thirty caries-free upper human incisors were selected. Teeth were divided into three equal groups according to the methods of activation of the bleaching agent (n = 10). A whitening gel containing hydrogen peroxide was applied to the buccal surface of all teeth. Group I was bleached using chemically activated hydrogen peroxide gel, for three applications of 15 min each. Group II was bleached with high intensity advanced power Zoommore » activation light (Zoom AP), for three applications of 15 min each. Group III was bleached with diode laser activation technique, where the teeth were irradiated with 2 Watt diode laser for three applications of 30 sec each. The whitening degree was assessed using an image analysis system, while temperature rise was recorded using a thermocouple on the external tooth surface and Intrapulpal. The degree of whitening increased significantly in all groups. However, the percentage of whitening was not statistically significantly different between the three groups. In addition, group II showed statistically significant higher mean rise in both surface and pulp temperatures than group I and group III. Chemical bleaching produces the same whitening effect as Zoom AP light and laser, with no surface or pulpal temperature rise. Laser application is faster and produces less surface and pulp temperature increase than Zoom AP light. Diode laser used to activate bleaching gels is not considered dangerous to the vitality of dental pulp using power settings of 2 W.« less

Vibrational spectroscopy for imaging single microbial cells in complex biological samples

DOE PAGES

Harrison, Jesse P.; Berry, David

2017-04-13

Here, vibrational spectroscopy is increasingly used for the rapid and non-destructive imaging of environmental and medical samples. Both Raman and Fourier-transform infrared (FT-IR) imaging have been applied to obtain detailed information on the chemical composition of biological materials, ranging from single microbial cells to tissues. Due to its compatibility with methods such as stable isotope labeling for the monitoring of cellular activities, vibrational spectroscopy also holds considerable power as a tool in microbial ecology. Chemical imaging of undisturbed biological systems (such as live cells in their native habitats) presents unique challenges due to the physical and chemical complexity of themore » samples, potential for spectral interference, and frequent need for real-time measurements. This Mini Review provides a critical synthesis of recent applications of Raman and FT-IR spectroscopy for characterizing complex biological samples, with a focus on developments in single-cell imaging. We also discuss how new spectroscopic methods could be used to overcome current limitations of singlecell analyses. Given the inherent complementarity of Raman and FT-IR spectroscopic methods, we discuss how combining these approaches could enable us to obtain new insights into biological activities either in situ or under conditions that simulate selected properties of the natural environment.« less

Vibrational spectroscopy for imaging single microbial cells in complex biological samples

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

Harrison, Jesse P.; Berry, David

Here, vibrational spectroscopy is increasingly used for the rapid and non-destructive imaging of environmental and medical samples. Both Raman and Fourier-transform infrared (FT-IR) imaging have been applied to obtain detailed information on the chemical composition of biological materials, ranging from single microbial cells to tissues. Due to its compatibility with methods such as stable isotope labeling for the monitoring of cellular activities, vibrational spectroscopy also holds considerable power as a tool in microbial ecology. Chemical imaging of undisturbed biological systems (such as live cells in their native habitats) presents unique challenges due to the physical and chemical complexity of themore » samples, potential for spectral interference, and frequent need for real-time measurements. This Mini Review provides a critical synthesis of recent applications of Raman and FT-IR spectroscopy for characterizing complex biological samples, with a focus on developments in single-cell imaging. We also discuss how new spectroscopic methods could be used to overcome current limitations of singlecell analyses. Given the inherent complementarity of Raman and FT-IR spectroscopic methods, we discuss how combining these approaches could enable us to obtain new insights into biological activities either in situ or under conditions that simulate selected properties of the natural environment.« less

Investigation of antimicrobial activities, DNA interaction, structural and spectroscopic properties of 2-chloro-6-(trifluoromethyl)pyridine

NASA Astrophysics Data System (ADS)

Evecen, Meryem; Kara, Mehmet; Idil, Onder; Tanak, Hasan

2017-06-01

2-Chloro-6-(trifluoromethyl)pyridine has been characterized by FT-IR, 1H and 13C NMR experiment. FT-IR spectra of the molecule has been recorded in the 4000-400 cm-1 region. The molecular structural parameters and vibrational frequencies were computed using the HF and DFT (B3LYP, B3PW91) methods with the 6-31+G(d,p) and 6-311++G(d,p) basis sets. 1H and 13C NMR Gauge Including Atomic Orbital (GIAO) chemical shifts of the compound were calculated using the density functional method (B3LYP) with the 6-311++G(d,p) basis set. The vibrational wavenumbers and chemical shifts were compared with the experimental data of the compound. Using the TD-DFT methodology, electronic absorption spectra of the compound have been computed. Besides, solvent effects on the excitation energies and chemical shifts were carried out using the integral equation formalism of the polarisable continuum model (IEF-PCM). DFT calculations of the compound, Mulliken's charges, molecular electrostatic potential (MEP), natural bond orbital (NBO) and thermodynamic properties were also obtained theoretically. In addition, the antimicrobial activities were tested by using minimal inhibitory concentration method (MIC) and also the effect of the molecule on pBR322 plasmid DNA was monitored byagarose gel electrophoresis experiments.

Comparison of the applicability domain of a quantitative structure-activity relationship for estrogenicity with a large chemical inventory.

PubMed

Netzeva, Tatiana I; Gallegos Saliner, Ana; Worth, Andrew P

2006-05-01

The aim of the present study was to illustrate that it is possible and relatively straightforward to compare the domain of applicability of a quantitative structure-activity relationship (QSAR) model in terms of its physicochemical descriptors with a large inventory of chemicals. A training set of 105 chemicals with data for relative estrogenic gene activation, obtained in a recombinant yeast assay, was used to develop the QSAR. A binary classification model for predicting active versus inactive chemicals was developed using classification tree analysis and two descriptors with a clear physicochemical meaning (octanol-water partition coefficient, or log Kow, and the number of hydrogen bond donors, or n(Hdon)). The model demonstrated a high overall accuracy (90.5%), with a sensitivity of 95.9% and a specificity of 78.1%. The robustness of the model was evaluated using the leave-many-out cross-validation technique, whereas the predictivity was assessed using an artificial external test set composed of 12 compounds. The domain of the QSAR training set was compared with the chemical space covered by the European Inventory of Existing Commercial Chemical Substances (EINECS), as incorporated in the CDB-EC software, in the log Kow / n(Hdon) plane. The results showed that the training set and, therefore, the applicability domain of the QSAR model covers a small part of the physicochemical domain of the inventory, even though a simple method for defining the applicability domain (ranges in the descriptor space) was used. However, a large number of compounds are located within the narrow descriptor window.

Design and Implementation of a Studio-Based General Chemistry Course

ERIC Educational Resources Information Center

Gottfried, Amy C.; Sweeder, Ryan D.; Bartolin, Jeffrey M.; Hessler, Jessica A.; Reynolds, Benjamin P.; Stewart, Ian C.; Coppola, Brian P.; Holl, Mark Banaszak M.

2007-01-01

The design and implementation of a new value-added general chemistry course, which could use the studio instructional method to incorporate the existing educational research is reviewed. These teaching methods and activities were woven into the course to provide the students with ways of learning chemical concepts and practicing scientific…

New 1,3,4-thiadiazole compounds including pyrazine moiety: Synthesis, structural properties and antimicrobial features

NASA Astrophysics Data System (ADS)

Gür, Mahmut; Şener, Nesrin; Muğlu, Halit; Çavuş, M. Serdar; Özkan, Osman Emre; Kandemirli, Fatma; Şener, İzzet

2017-07-01

In the study, some new 1,3,4-thiadiazole compounds were synthesized and we have reported identification of the structures by using UV-Vis, FT-IR, 1H NMR, 13C NMR and Mass spectroscopic methods. Antimicrobial activities of the compounds against three microorganisms, namely, Candida albicans ATCC 26555, Staphylococcus aureus ATCC 9144, and Escherichia coli ATCC 25922 were investigated by using disk diffusion method. These thiadiazoles exhibited an antimicrobial activity against Staphylococcus aureus and Candida albicans. The experimental data was supported by the quantum chemical calculations. Density functional theory (DFT) calculations were carried out to obtain the ground state optimized geometries of the molecules using the B3LYP, M06 and PBE1PBE methods with 3-21 g, 4-31 g, 6-311++g(2d,2p), cc-pvtz and cc-pvqz basis sets in the different combinations. Frontier molecular orbitals (FMOs) energies, band gap energies and some chemical reactivity parameters were calculated by using the aforementioned methods and basis sets, and the results were also compared with the experimental UV-Vis data.

Environmental Impact on Vascular Development Predicted by High-Throughput Screening

PubMed Central

Judson, Richard S.; Reif, David M.; Sipes, Nisha S.; Singh, Amar V.; Chandler, Kelly J.; DeWoskin, Rob; Dix, David J.; Kavlock, Robert J.; Knudsen, Thomas B.

2011-01-01

Background: Understanding health risks to embryonic development from exposure to environmental chemicals is a significant challenge given the diverse chemical landscape and paucity of data for most of these compounds. High-throughput screening (HTS) in the U.S. Environmental Protection Agency (EPA) ToxCast™ project provides vast data on an expanding chemical library currently consisting of > 1,000 unique compounds across > 500 in vitro assays in phase I (complete) and Phase II (under way). This public data set can be used to evaluate concentration-dependent effects on many diverse biological targets and build predictive models of prototypical toxicity pathways that can aid decision making for assessments of human developmental health and disease. Objective: We mined the ToxCast phase I data set to identify signatures for potential chemical disruption of blood vessel formation and remodeling. Methods: ToxCast phase I screened 309 chemicals using 467 HTS assays across nine assay technology platforms. The assays measured direct interactions between chemicals and molecular targets (receptors, enzymes), as well as downstream effects on reporter gene activity or cellular consequences. We ranked the chemicals according to individual vascular bioactivity score and visualized the ranking using ToxPi (Toxicological Priority Index) profiles. Results: Targets in inflammatory chemokine signaling, the vascular endothelial growth factor pathway, and the plasminogen-activating system were strongly perturbed by some chemicals, and we found positive correlations with developmental effects from the U.S. EPA ToxRefDB (Toxicological Reference Database) in vivo database containing prenatal rat and rabbit guideline studies. We observed distinctly different correlative patterns for chemicals with effects in rabbits versus rats, despite derivation of in vitro signatures based on human cells and cell-free biochemical targets, implying conservation but potentially differential contributions of developmental pathways among species. Follow-up analysis with antiangiogenic thalidomide analogs and additional in vitro vascular targets showed in vitro activity consistent with the most active environmental chemicals tested here. Conclusions: We predicted that blood vessel development is a target for environmental chemicals acting as putative vascular disruptor compounds (pVDCs) and identified potential species differences in sensitive vascular developmental pathways. PMID:21788198

Assessment of quantitative structure-activity relationship of toxicity prediction models for Korean chemical substance control legislation

PubMed Central

Kim, Kwang-Yon; Shin, Seong Eun; No, Kyoung Tai

2015-01-01

Objectives For successful adoption of legislation controlling registration and assessment of chemical substances, it is important to obtain sufficient toxicological experimental evidence and other related information. It is also essential to obtain a sufficient number of predicted risk and toxicity results. Particularly, methods used in predicting toxicities of chemical substances during acquisition of required data, ultimately become an economic method for future dealings with new substances. Although the need for such methods is gradually increasing, the-required information about reliability and applicability range has not been systematically provided. Methods There are various representative environmental and human toxicity models based on quantitative structure-activity relationships (QSAR). Here, we secured the 10 representative QSAR-based prediction models and its information that can make predictions about substances that are expected to be regulated. We used models that predict and confirm usability of the information expected to be collected and submitted according to the legislation. After collecting and evaluating each predictive model and relevant data, we prepared methods quantifying the scientific validity and reliability, which are essential conditions for using predictive models. Results We calculated predicted values for the models. Furthermore, we deduced and compared adequacies of the models using the Alternative non-testing method assessed for Registration, Evaluation, Authorization, and Restriction of Chemicals Substances scoring system, and deduced the applicability domains for each model. Additionally, we calculated and compared inclusion rates of substances expected to be regulated, to confirm the applicability. Conclusions We evaluated and compared the data, adequacy, and applicability of our selected QSAR-based toxicity prediction models, and included them in a database. Based on this data, we aimed to construct a system that can be used with predicted toxicity results. Furthermore, by presenting the suitability of individual predicted results, we aimed to provide a foundation that could be used in actual assessments and regulations. PMID:26206368

Comparison of blood aminotransferase methods for assessment of myopathy and hepatopathy in Florida manatees (Trichechus manatus latirostris)

USGS Publications Warehouse

Harr, K.E.; Allison, K.; Bonde, R.K.; Murphy, D.; Harvey, J.W.

2008-01-01

Muscle injury is common in Florida manatees (Trichechus manatus latirostris). Plasma aspartate amino-transferase (AST) is frequently used to assess muscular damage in capture myopathy and traumatic injury. Therefore, accurate measurement of AST and alanine aminotransferase (ALT) is important in managed, free-ranging animals, as well as in those rehabilitating from injury. Activities of these enzymes, however, are usually not increased in manatees with either acute or chronic muscle damage, despite marked increases in plasma creatine kinase activity. It is hypothesized that this absence of response is due to apoenzymes in the blood not detected by commonly used veterinary assays. Addition of coenzyme pyridoxal-5-phosphate (P5P or vitamin B6) should, therefore, result in higher measured enzyme activities. The objective of this study was to determine the most accurate, precise, and diagnostically useful method for aminotransferase measurement in manatees that can be used in veterinary practices and diagnostic laboratories. Additionally, appropriate collection and storage techniques were assessed. The use of an optimized commercial wet chemical assay with 100 ??mol P5P resulted in a positive bias of measured enzyme activities in a healthy population of animals. However, AST and ALT were still much lower than that typically observed in domestic animals and should not be used alone in the assessment of capture myopathy and muscular trauma. Additionally, the dry chemistry analyzer, typically used in clinics, reported significantly higher and less precise AST and ALT activities with poor correlation to those measured with wet chemical methods found in diagnostic laboratories. Therefore, these results cannot be clinically compared. Overall, the optimized wet chemical method was the most precise and diagnostically useful measurement of aminotransferase in samples. Additionally, there was a statistically significant difference between paired serum and plasma measurement, indicating that separate reference intervals should be established for serum and plasma. Finally, storage of these enzymes at -70??C for 1 mo resulted in up to a 25% decrease in enzymatic activity in manatee plasma. Copyright 2008 by American Association of Zoo Veterinarians.

Comparison of blood aminotransferase methods for assessment of myopathy and hepatopathy in Florida manatees (Trichechus manatus latirostris).

PubMed

Harr, Kendal E; Allison, Kathryn; Bonde, Robert K; Murphy, David; Harvey, John W

2008-06-01

Muscle injury is common in Florida manatees (Trichechus manatus latirostris). Plasma aspartate aminotransferase (AST) is frequently used to assess muscular damage in capture myopathy and traumatic injury. Therefore, accurate measurement of AST and alanine aminotransferase (ALT) is important in managed, free-ranging animals, as well as in those rehabilitating from injury. Activities of these enzymes, however, are usually not increased in manatees with either acute or chronic muscle damage, despite marked increases in plasma creatine kinase activity. It is hypothesized that this absence of response is due to apoenzymes in the blood not detected by commonly used veterinary assays. Addition of coenzyme pyridoxal-5-phosphate (P5P or vitamin B6) should, therefore, result in higher measured enzyme activities. The objective of this study was to determine the most accurate, precise, and diagnostically useful method for aminotransferase measurement in manatees that can be used in veterinary practices and diagnostic laboratories. Additionally, appropriate collection and storage techniques were assessed. The use of an optimized commercial wet chemical assay with 100 micromol P5P resulted in a positive bias of measured enzyme activities in a healthy population of animals. However, AST and ALT were still much lower than that typically observed in domestic animals and should not be used alone in the assessment of capture myopathy and muscular trauma. Additionally, the dry chemistry analyzer, typically used in clinics, reported significantly higher and less precise AST and ALT activities with poor correlation to those measured with wet chemical methods found in diagnostic laboratories. Therefore, these results cannot be clinically compared. Overall, the optimized wet chemical method was the most precise and diagnostically useful measurement of aminotransferase in samples. Additionally, there was a statistically significant difference between paired serum and plasma measurement, indicating that separate reference intervals should be established for serum and plasma. Finally, storage of these enzymes at -70 degrees C for 1 mo resulted in up to a 25% decrease in enzymatic activity in manatee plasma.

Pharmacovigilance in Space: Stability Payload Compliance Procedures

NASA Technical Reports Server (NTRS)

Daniels, Vernie R.; Putcha, Lakshmi

2007-01-01

Pharmacovigilance is the science of, and activities relating to the detection, assessment, understanding, and prevention of drug-related problems. Over the lase decade, pharmacovigilance activities have contributed to the development of numerous technological and conventional advances focused on medication safety and regulatory intervention. The topics discussed include: 1) Proactive Pharmacovigilance; 2) A New Frontier; 3) Research Activities; 4) Project Purpose; 5) Methods; 6) Flight Stability Kit Components; 7) Experimental Conditions; 8) Research Project Logistics; 9) Research Plan; 10) Pharmaceutical Stability Research Project Pharmacovigilance Aspects; 11) Security / Control; 12) Packaging/Containment Actions; 13) Shelf-Life Assessments; 14) Stability Assessment Parameters; 15) Chemical Content Analysis; 16) Preliminary Results; 17) Temperature/Humidity; 18) Changes in PHysical and Chemical Assessment Parameters; 19) Observations; and 20) Conclusions.

Detection of local chemical states of lithium and their spatial mapping by scanning transmission electron microscopy, electron energy-loss spectroscopy and hyperspectral image analysis.

PubMed

Muto, Shunsuke; Tatsumi, Kazuyoshi

2017-02-08

Advancements in the field of renewable energy resources have led to a growing demand for the analysis of light elements at the nanometer scale. Detection of lithium is one of the key issues to be resolved for providing guiding principles for the synthesis of cathode active materials, and degradation analysis after repeated use of those materials. We have reviewed the different techniques currently used for the characterization of light elements such as high-resolution transmission electron microscopy, scanning transmission electron microscopy (STEM) and electron energy-loss spectroscopy (EELS). In the present study, we have introduced a methodology to detect lithium in solid materials, particularly for cathode active materials used in lithium-ion battery. The chemical states of lithium were isolated and analyzed from the overlapping multiple spectral profiles, using a suite of STEM, EELS and hyperspectral image analysis. The method was successfully applied in the chemical state analyses of hetero-phases near the surface and grain boundary regions of the active material particles formed by chemical reactions between the electrolyte and the active materials. © The Author 2016. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Chemical named entities recognition: a review on approaches and applications

PubMed Central

2014-01-01

The rapid increase in the flow rate of published digital information in all disciplines has resulted in a pressing need for techniques that can simplify the use of this information. The chemistry literature is very rich with information about chemical entities. Extracting molecules and their related properties and activities from the scientific literature to “text mine” these extracted data and determine contextual relationships helps research scientists, particularly those in drug development. One of the most important challenges in chemical text mining is the recognition of chemical entities mentioned in the texts. In this review, the authors briefly introduce the fundamental concepts of chemical literature mining, the textual contents of chemical documents, and the methods of naming chemicals in documents. We sketch out dictionary-based, rule-based and machine learning, as well as hybrid chemical named entity recognition approaches with their applied solutions. We end with an outlook on the pros and cons of these approaches and the types of chemical entities extracted. PMID:24834132

Chemical named entities recognition: a review on approaches and applications.

PubMed

Eltyeb, Safaa; Salim, Naomie

2014-01-01

The rapid increase in the flow rate of published digital information in all disciplines has resulted in a pressing need for techniques that can simplify the use of this information. The chemistry literature is very rich with information about chemical entities. Extracting molecules and their related properties and activities from the scientific literature to "text mine" these extracted data and determine contextual relationships helps research scientists, particularly those in drug development. One of the most important challenges in chemical text mining is the recognition of chemical entities mentioned in the texts. In this review, the authors briefly introduce the fundamental concepts of chemical literature mining, the textual contents of chemical documents, and the methods of naming chemicals in documents. We sketch out dictionary-based, rule-based and machine learning, as well as hybrid chemical named entity recognition approaches with their applied solutions. We end with an outlook on the pros and cons of these approaches and the types of chemical entities extracted.

In vitro digestibility, free and bound phenolic profiles and antioxidant activity of thermally treated Eragrostis tef L.

PubMed

Koubová, Eva; Mrázková, Martina; Sumczynski, Daniela; Orsavová, Jana

2018-06-01

Total phenolic content, phenolic profile and antioxidant activity were determined in free and bound phenolic fractions of thermally treated brown and white teff grains. Phenolic content in raw brown and white teff (1540 and 992 mg gallic acid equivalent kg -1 ) as well as antioxidant activity (6.3 and 5.5 mmol trolox equivalent kg -1 ) were higher in free phenolic fractions. The most significant decrease in total phenolics was observed after application of the sous-vide method (35% for brown teff and 11% for white teff). Main free phenolics of heat-treated teff were ferulic, protocatechuic, p-coumaric and ellagic acids, rutin and epigallocatechin. Main bound phenolics were ferulic, gallic, sinapic and ellagic acids, catechin and epigallocatechin. The detrimental effect on free and bound quercetin and bound cinnamic acid concentrations was also examined during heat treatment. Thermally treated brown teff showed a high level of in vitro organic matter digestibility if water cooking and rice cooker (both 99.5%) and sous-vide (96.5%) methods were applied. The sous-vide method may be recommended as the most suitable hydrothermal treatment for grains of teff when compared with water cooking and rice cooker methods. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Gastroprotective and ulcer healing effects of hydroethanolic extract of leaves of Caryocar coriaceum: Mechanisms involved in the gastroprotective activity.

PubMed

de Lacerda Neto, Luis Jardelino; Ramos, Andreza Guedes Barbosa; Santos Sales, Valterlucio; de Souza, Severino Denicio Gonçalves; Dos Santos, Antonia Thassya Lucas; de Oliveira, Larissa Rolim; Kerntopf, Marta Regina; de Albuquerque, Thais Rodrigues; Coutinho, Henrique Douglas Melo; Quintans-Júnior, Lucindo Jose; Wanderley, Almir Gonçalves; de Menezes, Irwin Rose Alencar

2017-01-05

This work aimed to determine the chemical fingerprint of hydroethanolic extract of leaves of Caryocar coriaceum (HELCC) and the gastroprotective activity. The chemical fingerprint of HELCC was analyzed by HPLC-DAD, to quantify total phenols and flavonoids were carried out by Folin-Ciocalteu reagent and aluminum chloride assay, while in vitro antioxidant activity was evaluated by the DPPH method. The methods used to determine pharmacological activity were: gastroprotective screening test in classical models of induced acute and chronic gastric lesions and physical barrier test. Further assays were performed to demonstrate the involvement of NO, prostaglandins, ATP-dependent potassium channels, TRPV, noradrenergic α2 receptors, histamines, and opioids. The DPPH method demonstrated the antioxidant activity of the extract, in vitro, explained by the presence of polyphenols and flavonoids. Oral administration of the extract, previously dissolved in deionized water, at a dose of 100 mg/kg decreased the lesions induced by indomethacin, acidified ethanol, ethanol and acetic acid by 75.0, 72.8, 69.4 and 86.2% respectively. It was demonstrated that opioid receptors, α 2 -adrenergic receptors and primary afferent neurons sensitive to capsaicin were involved in the mechanism of gastric protection, in addition to the contribution of NO and prostaglandins. The results show that extract is a promising candidate for the treatment of gastric ulcers. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Contamination control by use of ethylene oxide

NASA Technical Reports Server (NTRS)

Stroud, R. H.; Lyle, R. G.

1972-01-01

The uses of ethylene oxide as a decontaminating agent for planetary quarantine related applications are reported. Aspects discussed include: applications and limitations, chemical and physical properties, germicidal activity, methods of applications, and effects on personnel.

A Simple Method for High Throughput Chemical Screening in Caenorhabditis Elegans

PubMed Central

Lucanic, Mark; Garrett, Theo; Gill, Matthew S.; Lithgow, Gordon J.

2018-01-01

Caenorhabditis elegans is a useful organism for testing chemical effects on physiology. Whole organism small molecule screens offer significant advantages for identifying biologically active chemical structures that can modify complex phenotypes such as lifespan. Described here is a simple protocol for producing hundreds of 96-well culture plates with fairly consistent numbers of C. elegans in each well. Next, we specified how to use these cultures to screen thousands of chemicals for effects on the lifespan of the nematode C. elegans. This protocol makes use of temperature sensitive sterile strains, agar plate conditions, and simple animal handling to facilitate the rapid and high throughput production of synchronized animal cultures for screening. PMID:29630057

Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model

NASA Astrophysics Data System (ADS)

Nicolotti, Orazio; Giangreco, Ilenia; Miscioscia, Teresa Fabiola; Convertino, Marino; Leonetti, Francesco; Pisani, Leonardo; Carotti, Angelo

2010-02-01

A series of 27 benzamidine inhibitors covering a wide range of biological activity and chemical diversity was analysed to derive a Linear Interaction Energy in Continuum Electrostatics (LIECE) model for analysing the thrombin inhibitory activity. The main interactions occurring at the thrombin binding site and the preferred binding conformations of inhibitors were explicitly biased by including into the LIECE model 10 compounds extracted from X-ray solved thrombin-inhibitor complexes available from the Protein Data Bank (PDB). Supported by a robust statistics ( r 2 = 0.698; q 2 = 0.662), the LIECE model was successful in predicting the inhibitory activity for about 76% of compounds ( r ext 2 ≥ 0.600) from a larger external test set encompassing 88 known thrombin inhibitors and, more importantly, in retrieving, at high sensitivity and with better performance than docking and shape-based methods, active compounds from a thrombin combinatorial library of 10240 mimetic chemical products. The herein proposed LIECE model has the potential for successfully driving the design of novel thrombin inhibitors with benzamidine and/or benzamidine-like chemical structure.

Quantification of Anti-Aggregation Activity of Chaperones: A Test-System Based on Dithiothreitol-Induced Aggregation of Bovine Serum Albumin

PubMed Central

Borzova, Vera A.; Markossian, Kira A.; Kara, Dmitriy A.; Chebotareva, Natalia A.; Makeeva, Valentina F.; Poliansky, Nikolay B.; Muranov, Konstantin O.; Kurganov, Boris I.

2013-01-01

The methodology for quantification of the anti-aggregation activity of protein and chemical chaperones has been elaborated. The applicability of this methodology was demonstrated using a test-system based on dithiothreitol-induced aggregation of bovine serum albumin at 45°C as an example. Methods for calculating the initial rate of bovine serum albumin aggregation (v agg) have been discussed. The comparison of the dependences of v agg on concentrations of intact and cross-linked α-crystallin allowed us to make a conclusion that a non-linear character of the dependence of v agg on concentration of intact α-crystallin was due to the dynamic mobility of the quaternary structure of α-crystallin and polydispersity of the α-crystallin–target protein complexes. To characterize the anti-aggregation activity of the chemical chaperones (arginine, arginine ethyl ester, arginine amide and proline), the semi-saturation concentration [L]0.5 was used. Among the chemical chaperones studied, arginine ethyl ester and arginine amide reveal the highest anti-aggregation activity ([L]0.5 = 53 and 58 mM, respectively). PMID:24058554

Chemical composition and resistance-modifying effect of the essential oil of Lantana camara Linn

PubMed Central

Sousa, Erlânio O.; Silva, Natálya F.; Rodrigues, Fabiola F. G.; Campos, Adriana R.; Lima, Sidney G.; Costa, José Galberto M.

2010-01-01

In this work, the chemical constituents, antibacterial and modulatory activities of the essential oil of Lantana camara Linn were studied. The essential oil was extracted from the leaves of L. camara by hydrodistillation method using Clevenger's apparatus and its chemical constituents were separated and identified by GC-MS, and the relative content of each constituent was determined by area normalization. Among the 25 identified components, bicyclogermacrene (19.42%), isocaryophyllene (16.70%), valecene (12.94%) and germacrene D (12.34%) were the main constituents. The oil was examined to antibacterial and modulatory activities against the multiresistant strains of Escherichia coli and Staphylococcus aureus by microdilution test. The results show an inhibitory activity to E. coli (MIC 512 μg/ml) and S. aureus (MIC 256 μg/ml). The synergism of the essential oil and aminoglycosides was verified too, with significant reduction of MICs (7 ×, 1250-5 μg/ml) against E. coli. It is suggested that the essential oil of Lantana camara Linn could be used as a source of plant-derived natural products with resistance-modifying activity. PMID:20668570

Adsorption of iodine from COIL waste gas on soaked coal-based activated carbon

NASA Astrophysics Data System (ADS)

Zhou, Junbo; Hao, Shan; Gao, Liping

2014-04-01

The chemical oxygen-iodine laser (COIL) has wide application prospects in military, industrial and medical treatment fields as a second generation gas chemical laser to follow the first HF/DF chemical laser. However, a COIL releases large amounts of gas, such as helium, oxygen, chlorine and iodine. Chlorides have a serious corrosive effect on the system, especially iodine vapor crystallization, which seriously endangers the normal use of vacuum systems, and radioactive methyl iodide, which is hazardous to operators and pollutes the environment. The use of soaked coal-based activated carbon as an adsorbent for removing methyl iodine is proposed, while it is proposed that coal-based activated carbon is an effective adsorbent for removing stable iodine. The research conducted in this work shows that iodine residues are less than 0.5 μg ml-1 after the adsorption treatment and the decontamination factor of the coal-based activated carbon for removing stable iodine is more than 1000. Using this method can achieve the purpose of removing harmful iodine, satisfy the requirements for engineering applications, and also be applied to other nuclear power plant flue gas treatments.

Redox biotransformation and delivery of anthracycline anticancer antibiotics: How interpretable structure-activity relationships of lethality using electrophilicity and the London formula for dispersion interaction work.

PubMed

Pang, Siu-Kwong

2017-03-30

Quantum chemical methods and molecular mechanics approaches face a lot of challenges in drug metabolism study because of their either insufficient accuracy or huge computational cost, or lack of clear molecular level pictures for building computational models. Low-cost QSAR methods can often be carried out even though molecular level pictures are not well defined; however, they show difficulty in identifying the mechanisms of drug metabolism and delineating the effects of chemical structures on drug toxicity because a certain amount of molecular descriptors are difficult to be interpreted. In order to make a breakthrough, it was proposed that mechanistically interpretable molecular descriptors were used to correlate with biological activity to establish structure-activity plots. The mechanistically interpretable molecular descriptors used in this study include electrophilicity and the mathematical function in the London formula for dispersion interaction, and they were calculated using quantum chemical methods. The biological activity is the lethality of anthracycline anticancer antibiotics denoted as log LD50, which were obtained by intraperitoneal injection into mice. The results reveal that the plots for electrophilicity, which can be interpreted as redox reactivity of anthracyclines, can describe oxidative degradation for detoxification and reductive bioactivation for toxicity induction. The plots for the dispersion interaction function, which represent the attraction between anthracyclines and biomolecules, can describe efflux from and influx into target cells of toxicity. The plots can also identify three structural scaffolds of anthracyclines that have different metabolic pathways, resulting in their different toxicity behavior. This structure-dependent toxicity behavior revealed in the plots can provide perspectives on design of anthracycline anticancer antibiotics. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

A chemical bath deposition route to facet-controlled Ag{sub 3}PO{sub 4} thin films with improved visible light photocatalytic activity

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

Gunjakar, Jayavant L.; Jo, Yun Kyung; Kim, In Young

A facile, economic, and reproducible chemical bath deposition (CBD) method is developed for the fabrication of facet-controlled Ag{sub 3}PO{sub 4} thin films with enhanced visible light photocatalytic activity. The fine-control of bath temperature, precursor, complexing agent, substrate, and solution pH is fairly crucial in preparing the facet-selective thin film of Ag{sub 3}PO{sub 4} nanocrystal. The change of precursor from silver nitrate to silver acetate makes possible the tailoring of the crystal shape of Ag{sub 3}PO{sub 4} from cube to rhombic dodecahedron and also the bandgap tuning of the deposited films. The control of [Ag{sup +}]/[phosphate] ratio enables to maximize themore » loading amount of Ag{sub 3}PO{sub 4} crystals per the unit area of the deposited film. All the fabricated Ag{sub 3}PO{sub 4} thin films show high photocatalytic activity for visible light-induced degradation of organic molecules, which can be optimized by tailoring the crystal shape of the deposited crystals. This CBD method is also useful in preparing the facet-controlled hybrid film of Ag{sub 3}PO{sub 4}–ZnO photocatalyst. The present study clearly demonstrates the usefulness of the present CBD method for fabricating facet-controlled thin films of metal oxosalt and its nanohybrid. - Highlights: • The crystal facet of Ag{sub 3}PO{sub 4} films can be tuned by chemical bath deposition. • The crystal shape of Ag{sub 3}PO{sub 4} is tailorable from cube to rhombic dodecahedron. • Facet-tuned Ag{sub 3}PO{sub 4} film shows enhanced visible light photocatalyst activity.« less

Prebiotic Potential and Chemical Composition of Seven Culinary Spice Extracts

PubMed Central

Lu, Qing‐Yi; Summanen, Paula H.; Lee, Ru‐Po; Huang, Jianjun; Henning, Susanne M.; Heber, David; Finegold, Sydney M.

2017-01-01

Abstract The objective of this study was to investigate prebiotic potential, chemical composition, and antioxidant capacity of spice extracts. Seven culinary spices including black pepper, cayenne pepper, cinnamon, ginger, Mediterranean oregano, rosemary, and turmeric were extracted with boiling water. Major chemical constituents were characterized by RP‐HPLC‐DAD method and antioxidant capacity was determined by measuring colorimetrically the extent to scavenge ABTS radical cations. Effects of spice extracts on the viability of 88 anaerobic and facultative isolates from intestinal microbiota were determined by using Brucella agar plates containing serial dilutions of extracts. A total of 14 phenolic compounds, a piperine, cinnamic acid, and cinnamaldehyde were identified and quantitated. Spice extracts exhibited high antioxidant capacity that correlated with the total amount of major chemicals. All spice extracts, with the exception of turmeric, enhanced the growth of Bifidobacterium spp. and Lactobacillus spp. All spices exhibited inhibitory activity against selected Ruminococcus species. Cinnamon, oregano, and rosemary were active against selected Fusobacterium strains and cinnamon, rosemary, and turmeric were active against selected Clostridium spp. Some spices displayed prebiotic‐like activity by promoting the growth of beneficial bacteria and suppressing the growth of pathogenic bacteria, suggesting their potential role in the regulation of intestinal microbiota and the enhancement of gastrointestinal health. The identification and quantification of spice‐specific phytochemicals provided insight into the potential influence of these chemicals on the gut microbial communities and activities. Future research on the connections between spice‐induced changes in gut microbiota and host metabolism and disease preventive effect in animal models and humans is needed. PMID:28678344

Chemical Variability, Antioxidant and Antifungal Activities of Essential Oils and Hydrosol Extract of Calendula arvensis L. from Western Algeria.

PubMed

Belabbes, Rania; Dib, Mohammed El Amine; Djabou, Nassim; Ilias, Faiza; Tabti, Boufeldja; Costa, Jean; Muselli, Alain

2017-05-01

The chemical composition of the essential oils and hydrosol extract from aerial parts of Calendula arvensis L. was investigated using GC-FID and GC/MS. Intra-species variations of the chemical compositions of essential oils from 18 Algerian sample locations were investigated using statistical analysis. Chemical analysis allowed the identification of 53 compounds amounting to 92.3 - 98.5% with yields varied of 0.09 - 0.36% and the main compounds were zingiberenol 1 (8.7 - 29.8%), eremoligenol (4.2 - 12.5%), β-curcumene (2.1 - 12.5%), zingiberenol 2 (4.6 - 19.8%) and (E,Z)-farnesol (3.5 - 23.4%). The study of the chemical variability of essential oils allowed the discrimination of two main clusters confirming that there is a relation between the essential oil compositions and the harvest locations. Different concentrations of essential oil and hydrosol extract were prepared and their antioxidant activity were assessed using three methods (2,2-diphenyl-1-picrylhydrazyl, Ferric-Reducing Antioxidant Power Assay and β-carotene). The results showed that hydrosol extract presented an interesting antioxidant activity. The in vitro antifungal activity of hydrosol extract produced the best antifungal inhibition against Penicillium expansum and Aspergillus niger, while, essential oil was inhibitory at relatively higher concentrations. Results showed that the treatments of pear fruits with essential oil and hydrosol extract presented a very interesting protective activity on disease severity of pears caused by P. expansum. © 2017 Wiley-VHCA AG, Zurich, Switzerland.

Characterization of Residential Pesticide Use and Chemical Formulations through Self-Report and Household Inventory: The Northern California Childhood Leukemia Study

PubMed Central

Guha, Neela; Ward, Mary H.; Gunier, Robert; Colt, Joanne S.; Lea, C. Suzanne; Buffler, Patricia A.

2012-01-01

Background: Home and garden pesticide use has been linked to cancer and other health outcomes in numerous epidemiological studies. Exposure has generally been self-reported, so the assessment is potentially limited by recall bias and lack of information on specific chemicals. Objectives: As part of an integrated assessment of residential pesticide exposure, we identified active ingredients and described patterns of storage and use. Methods: During a home interview of 500 residentially stable households enrolled in the Northern California Childhood Leukemia Study during 2001–2006, trained interviewers inventoried residential pesticide products and queried participants about their storage and use. U.S. Environmental Protection Agency registration numbers, recorded from pesticide product labels, and pesticide chemical codes were matched to public databases to obtain information on active ingredients and chemical class. Poisson regression was used to identify independent predictors of pesticide storage. Analyses were restricted to 259 participating control households. Results: Ninety-five percent (246 of 259) of the control households stored at least one pesticide product (median, 4). Indicators of higher sociodemographic status predicted more products in storage. We identified the most common characteristics: storage areas (garage, 40%; kitchen, 20%), pests treated (ants, 33%; weeds, 20%), pesticide types (insecticides, 46%; herbicides, 24%), chemical classes (pyrethroids, 77%; botanicals, 50%), active ingredients (pyrethrins, 43%) and synergists (piperonyl butoxide, 42%). Products could contain multiple active ingredients. Conclusions: Our data on specific active ingredients and patterns of storage and use will inform future etiologic analyses of residential pesticide exposures from self-reported data, particularly among households with young children. PMID:23110983

Evaluation of mycobactericidal activity of selected chemical disinfectants and antiseptics according to European standards

PubMed Central

Bocian, Ewa; Grzybowska, Wanda; Tyski, Stefan

2014-01-01

Background The history of the investigation of standardized mycobactericidal activity of disinfectants and antiseptics is not very long. There is growing interest among the manufacturers of disinfectants in carrying out research on the antimicrobial activities in accordance with European standards (EN). This research could facilitate the introduction of high-quality disinfectants to the market. The aim of this study was to evaluate the mycobactericidal activity of selected chemical disinfectants and antiseptics used in the medical and veterinary fields. Material/Methods This study included 19 products submitted to the National Medicines Institute in Poland for evaluation of mycobactericidal activity. These products contain in their composition active substances belonging to different chemical groups, including aldehydes, alcohols, amines, quaternary ammonium compounds, phenols, guanidine, and oxidizing compounds. This study, conducted according to the manufacturers’ description of the preparations, was carried out in accordance with European standards, which also met the Polish standards: PN-EN 14204: 2013, PN-EN 14348: 2006, and PN-EN 14563: 2012. Results Tested products for disinfection and antiseptics containing active substances from different chemical groups showed high mycobactericidal activity and met the requirements of the appropriate European standards in most cases. In the case of products containing guanidine and amine compounds, the concentration of active ingredients used in the test and the test conditions specified by the manufacturer did not provide the mycobactericidal activity required by the standards. Conclusions Prior to the launch of a new product on the market, it is important to establish the appropriate usage and testing conditions of the preparation, such as its practical concentration, contact time, and environment condition (clean or dirty). PMID:24755666

Biosynthesis of Ag nanoparticles using Salicornia bigelovii and its antibacterial activity.

PubMed

Khatami, Mehrdad; Noor, Fatemeh Golshan; Ahmadi, Saeed; Aflatoonian, Mohammadreza

2018-04-01

In recent years, the field of nanotechnology has become the most active area of research in modern material science. While many chemical- as well as physical methods are also used, green synthesis of nanoparticles is becoming the most evolved method of synthesis. In this study, we synthesized silver nanoparticles from the seed extract of Salicornia bigelovii. This experimental study was conducted from December 2017 to January 2018 in Kerman University of Medical Sciences, Kerman, Iran. The effects of two concentrations (1m M and 4mM) on the synthesis of nanoparticles were studied. Characterizations were done using different methods including ultraviolet (UV) visible spectroscopy, transmission electron microscopy (TEM), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). Antibacterial activity of Ag nanoparticles against Staphylococcus aureus and Escherichia coli was studied using microdilution method. The data were analyzed using Probit test in SPSS (Version 20, USA). Formation of the AgNPs was confirmed by surface plasmon spectra using UV-Vis spectrophotometer and absorbance peaks at 434 nm. The FTIR spectra showed the possible role of the functional group like carbonyl groups in reduction of silver ions to silver nanoparticles. The XRD analysis showed that the synthesized silver nanoparticles are of face-centered cubic structure. The TEM showed the formation of silver nanoparticles ranging in diameter from 1 to 50 nm. The minimal inhibitory concentration and minimal bactericidal concentration of AgNPs were determined for both S. aureus and E. coli 6.25 and 12.5 μg/mL, respectively. An environmentally friendly approach is more affordable than chemical methods. Physicochemical approaches can be harmful to the environment and to human health. Thus, the green synthesis methods are simple, less expensive, and can cut consumption of energy; they can be used for synthesis of fixed nanoparticles with preferred shape and size, without the use of toxic chemical agents.

A workflow to investigate exposure and pharmacokinetic ...

EPA Pesticide Factsheets

Adverse outcome pathways (AOP) link known population outcomes to a molecular initiating event (MIE) that can be quantified using high-throughput in vitro methods. Practical application of AOPs in chemical-specific risk assessment requires consideration of exposure and absorption, distribution, metabolism, excretion (ADME) properties of chemicals. We developed a conceptual workflow to consider exposure and ADME properties in relationship to an MIE and demonstrated the utility of this workflow using a previously established AOP, acetylcholinesterase (AChE) inhibition. Thirty active chemicals found to inhibit AChE in the ToxCastTM assay were examined with respect to their exposure and absorption potentials, and their ability to cross the blood-brain barrier. Structural similarities of active compounds were compared against structures of inactive compounds to detect possible non-active parents that might have active metabolites. Fifty-two of the 1,029 inactive compounds exhibited a similarity threshold above 75% with their nearest active neighbors. Excluding compounds that may not be absorbed, 22 could be potentially toxic following metabolism. The incorporation of exposure and ADME properties into the conceptual workflow resulted in prioritization of 20 out of 30 active compounds identified in an AChE inhibition assay for further analysis, along with identification of several inactive parent compounds of active metabolites. This qualitative approach can minimize co

Plasma-potentiated small molecules—possible alternative to antibiotics?

NASA Astrophysics Data System (ADS)

Bazaka, Kateryna; Bazaka, Olha; Levchenko, Igor; Xu, Shuyan; Ivanova, Elena P.; Keidar, Michael; (Ken Ostrikov, Kostya

2017-09-01

The efficacy of the existing arsenal of antibiotics is continuously compromised by their indiscriminative and often excessive use. The antibiotic arsenal can be expanded with agents that have different mechanisms of activity to conventional drugs, such as plant-derived natural antimicrobial small molecules, yet these often lack sufficient activity and selectivity to fulfill the antibiotics requirements and conventional thermochemical methods of their transient activation may not be compatible with biomedical applications. Here, non-equilibrium conditions of atmospheric-pressure plasma are used for rapid, single-step potentiation of activity of select terpenes without the use of chemicals or heating. Substantial potentiation of activity against Staphylococcus aureus cells in planktonic and biofilm states is observed in both inherently antibacterial terpenes, e.g. terpinen-4-ol, and compounds generally considered to have limited effect against S. aureus, e.g. γ-terpinene. The improved biological activity may arise, at least in part, from the changes in the physico-chemical properties of the terpenes induced by plasma-generated chemical species and physical effects, such as electric fields and UV irradiation. This activation approach is generic, and thus can potentially be applied to other molecules and their mixtures in an effort to expand the range of effective antimicrobial agents for deactivation of pathogenic organisms in hygiene, medical and food applications.

Chemical landscape analysis with the OpenTox framework.

PubMed

Jeliazkova, Nina; Jeliazkov, Vedrin

2012-01-01

The Structure-Activity Relationships (SAR) landscape and activity cliffs concepts have their origins in medicinal chemistry and receptor-ligand interactions modelling. While intuitive, the definition of an activity cliff as a "pair of structurally similar compounds with large differences in potency" is commonly recognized as ambiguous. This paper proposes a new and efficient method for identifying activity cliffs and visualization of activity landscapes. The activity cliffs definition could be improved to reflect not the cliff steepness alone, but also the rate of the change of the steepness. The method requires explicitly setting similarity and activity difference thresholds, but provides means to explore multiple thresholds and to visualize in a single map how the thresholds affect the activity cliff identification. The identification of the activity cliffs is addressed by reformulating the problem as a statistical one, by introducing a probabilistic measure, namely, calculating the likelihood of a compound having large activity difference compared to other compounds, while being highly similar to them. The likelihood is effectively a quantification of a SAS Map with defined thresholds. Calculating the likelihood relies on four counts only, and does not require the pairwise matrix storage. This is a significant advantage, especially when processing large datasets. The method generates a list of individual compounds, ranked according to the likelihood of their involvement in the formation of activity cliffs, and goes beyond characterizing cliffs by structure pairs only. The visualisation is implemented by considering the activity plane fixed and analysing the irregularities of the similarity itself. It provides a convenient analogy to a topographic map and may help identifying the most appropriate similarity representation for each specific SAR space. The proposed method has been applied to several datasets, representing different biological activities. Finally, the method is implemented as part of an existing open source Ambit package and could be accessed via an OpenTox API compliant web service and via an interactive application, running within a modern, JavaScript enabled web browser. Combined with the functionalities already offered by the OpenTox framework, like data sharing and remote calculations, it could be a useful tool for exploring chemical landscapes online.

Improving adsorption and activation of the lipase immobilized in amino-functionalized ordered mesoporous SBA-15

NASA Astrophysics Data System (ADS)

Xu, Yun-qiang; Zhou, Guo-wei; Wu, Cui-cui; Li, Tian-duo; Song, Hong-bin

2011-05-01

Ordered mesoporous SBA-15 was prepared by hydrothermal process and was functionalized with(3-aminopropyl) triethoxysilane (APTES) by post-synthesis-grafting method. The materials were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy-dispersive spectrometer (EDS), small-angle X-ray powder diffraction (SAXRD), N 2 adsorption-desorption and Fourier transform infrared spectroscopy (FT-IR). The results indicated that SBA-15 had a 2-dimensional hexagonal p6 mm mesoscopic structure and the mesoscopic structure was remained after the functionalization procedure. The activities of porcine pancreatic lipase (PPL) immobilized in SBA-15 by physical adsorption and in APTES functionalized SBA-15 by chemical adsorption were studied by hydrolysis of triacetin. Chemically adsorbed PPL showed higher loading amount and catalytic activity comparing with physically adsorbed PPL. The stability of immobilized PPL against thermal and pH of reaction medium was significantly improved. Recycling experiments showed that chemically adsorbed PPL exhibited better reusability than physically adsorbed PPL.

Green synthesis of Pd NPs from Pimpinella tirupatiensis plant extract and their application in photocatalytic activity dye degradation

NASA Astrophysics Data System (ADS)

Narasaiah, Palajonna; Mandal, Badal Kumar; Sarada, N. C.

2017-11-01

The present report the synthesis of palladium nanoparticles through the green method route offers few advantages over the common chemical and physical procedures, as it is an easy and fast, eco-friendly and does not involve any costly chemicals as well as hazardous chemicals. In this study, we reported synthesis of Pd NPs by using the Pimpinella tirupatiensis plant Extract (PTPE). The synthesized Pd NPs was characterization using different technique such as UV-Visible for the formation of Pd NPs. FT-IR spectroscopy was performed to detect the bio-active molecules liable for reduction and capping of biogenic Pd NPs. Crystallinity of Pd NPs conformed by powder - XRD. In the present study performed photo catalytic activity of synthesized Pd NPs using organic dye such as Congo red (CR). Hence, this study concludes the PTPE aqueous extract produced Pd NPs can be act as promising material for the degradation of organic pollutants.

The acid properties of dodecasubstituted porphyrins with a chemically active NH bond

NASA Astrophysics Data System (ADS)

Berezin, D. B.; Ivanova, Yu. B.; Sheinin, V. B.

2007-12-01

The NH acid properties of nonplanar dodecasubstituted porphyrins (H2P) were studied by the spectropotentiometric and spectrophotometric methods and by semiempirical quantum-chemical calculations. The reaction of H2P with a weak organic base DMSO proceeded with the formation of the H-associated form DMSO⋯H⋯PH or DMSO⋯H⋯P⋯H⋯DMSO. Strong bases KOH[222] and [NR4]OH reacted with the formation of mono-(HP-) or dianionic (P2-) forms. An increase in NH acidity along the series tetraphenylporphin < tetraphenyltetrabenzoporphin < β-octaethyltetraphenylporphin < dodecaphenylporphin < β-octabromotetraphenylporphin was to a great extent caused by the polarization of molecules, which accompanied saddle-nonplanar distortions of their structure, rather than β-substituent electronic effects. The quantitative characteristics obtained using the suggested system of criteria of the chemical activity of NH bonds (1H NMR spectral, kinetic, and quantum-chemical criteria) linearly correlated with H2P acid dissociation constants and could be used for alternative estimation of the acidity of tetrapyrrole compounds.

DataWarrior: an open-source program for chemistry aware data visualization and analysis.

PubMed

Sander, Thomas; Freyss, Joel; von Korff, Modest; Rufener, Christian

2015-02-23

Drug discovery projects in the pharmaceutical industry accumulate thousands of chemical structures and ten-thousands of data points from a dozen or more biological and pharmacological assays. A sufficient interpretation of the data requires understanding, which molecular families are present, which structural motifs correlate with measured properties, and which tiny structural changes cause large property changes. Data visualization and analysis software with sufficient chemical intelligence to support chemists in this task is rare. In an attempt to contribute to filling the gap, we released our in-house developed chemistry aware data analysis program DataWarrior for free public use. This paper gives an overview of DataWarrior's functionality and architecture. Exemplarily, a new unsupervised, 2-dimensional scaling algorithm is presented, which employs vector-based or nonvector-based descriptors to visualize the chemical or pharmacophore space of even large data sets. DataWarrior uses this method to interactively explore chemical space, activity landscapes, and activity cliffs.

Chemically activated nanodiamonds for aluminum alloy corrosion protection and monitoring

NASA Astrophysics Data System (ADS)

Hannstein, Inga; Adler, Anne-Katrin; Lapina, Victoria; Osipov, Vladimir; Opitz, Jörg; Schreiber, Jürgen; Meyendorf, Norbert

2009-03-01

In the present study, a smart coating for light metal alloys was developed and investigated. Chemically activated nanodiamonds (CANDiT) were electrophoretically deposited onto anodized aluminum alloy AA2024 substrates in order to increase corrosion resistance, enhance bonding properties and establish a means of corrosion monitoring based on the fluorescence behavior of the particles. In order to create stable aqueous CANDiT dispersions suitable for electrophoretic deposition, mechanical milling had to be implemented under specific chemical conditions. The influence of the CANDiT volume fraction and pH of the dispersion on the electrochemical properties of the coated samples was investigated. Linear voltammetry measurements reveal that the chemical characteristics of the CANDiT dispersion have a distinct influence on the quality of the coating. The fluorescence spectra as well as fluorescence excitation spectra of the samples show that corrosion can be easily detected by optical means. Furthermore, an optimization on the basis of "smart" - algorithms for the data processing of a surface analysis by the laser-speckle-method is presented.

Improving CRISPR-Cas specificity with chemical modifications in single-guide RNAs.

PubMed

Ryan, Daniel E; Taussig, David; Steinfeld, Israel; Phadnis, Smruti M; Lunstad, Benjamin D; Singh, Madhurima; Vuong, Xuan; Okochi, Kenji D; McCaffrey, Ryan; Olesiak, Magdalena; Roy, Subhadeep; Yung, Chong Wing; Curry, Bo; Sampson, Jeffrey R; Bruhn, Laurakay; Dellinger, Douglas J

2018-01-25

CRISPR systems have emerged as transformative tools for altering genomes in living cells with unprecedented ease, inspiring keen interest in increasing their specificity for perfectly matched targets. We have developed a novel approach for improving specificity by incorporating chemical modifications in guide RNAs (gRNAs) at specific sites in their DNA recognition sequence ('guide sequence') and systematically evaluating their on-target and off-target activities in biochemical DNA cleavage assays and cell-based assays. Our results show that a chemical modification (2'-O-methyl-3'-phosphonoacetate, or 'MP') incorporated at select sites in the ribose-phosphate backbone of gRNAs can dramatically reduce off-target cleavage activities while maintaining high on-target performance, as demonstrated in clinically relevant genes. These findings reveal a unique method for enhancing specificity by chemically modifying the guide sequence in gRNAs. Our approach introduces a versatile tool for augmenting the performance of CRISPR systems for research, industrial and therapeutic applications. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Improving CRISPR–Cas specificity with chemical modifications in single-guide RNAs

PubMed Central

Ryan, Daniel E; Taussig, David; Steinfeld, Israel; Phadnis, Smruti M; Lunstad, Benjamin D; Singh, Madhurima; Vuong, Xuan; Okochi, Kenji D; McCaffrey, Ryan; Olesiak, Magdalena; Roy, Subhadeep; Yung, Chong Wing; Curry, Bo; Sampson, Jeffrey R; Dellinger, Douglas J

2018-01-01

Abstract CRISPR systems have emerged as transformative tools for altering genomes in living cells with unprecedented ease, inspiring keen interest in increasing their specificity for perfectly matched targets. We have developed a novel approach for improving specificity by incorporating chemical modifications in guide RNAs (gRNAs) at specific sites in their DNA recognition sequence (‘guide sequence’) and systematically evaluating their on-target and off-target activities in biochemical DNA cleavage assays and cell-based assays. Our results show that a chemical modification (2′-O-methyl-3′-phosphonoacetate, or ‘MP’) incorporated at select sites in the ribose-phosphate backbone of gRNAs can dramatically reduce off-target cleavage activities while maintaining high on-target performance, as demonstrated in clinically relevant genes. These findings reveal a unique method for enhancing specificity by chemically modifying the guide sequence in gRNAs. Our approach introduces a versatile tool for augmenting the performance of CRISPR systems for research, industrial and therapeutic applications. PMID:29216382

Effect of mechanical activation on structure changes and reactivity in further chemical modification of lignin.

PubMed

Zhao, Xiaohong; Zhang, Yanjuan; Hu, Huayu; Huang, Zuqiang; Yang, Mei; Chen, Dong; Huang, Kai; Huang, Aimin; Qin, Xingzhen; Feng, Zhenfei

2016-10-01

Lignin was treated by mechanical activation (MA) in a customized stirring ball mill, and the structure and reactivity in further esterification were studied. The chemical structure and morphology of MA-treated lignin and the esterified products were analyzed by chemical analysis combined with UV/vis spectrometer, FTIR,NMR, SEM and particle size analyzer. The results showed that MA contributed to the increase of aliphatic hydroxyl, phenolic hydroxyl, carbonyl and carboxyl groups but the decrease of methoxyl groups. Moreover, MA led to the decrease of particle size and the increase of specific surface area and roughness of surface in lignin. The reactivity of lignin was enhanced significantly for the increase of hydroxyl content and the improvement of mass transfer in chemical reaction caused by the changes of molecular structure and morphological structure. The process of MA is green and simple, and is an effective method for enhancing the reactivity of lignin. Copyright © 2016 Elsevier B.V. All rights reserved.

The Effect of Interfacial Chemical Bonding in TiO2-SiO2 Composites on Their Photocatalytic NOx Abatement Performance

PubMed Central

Hakki, Amer; Yang, Lu; Wang, Fazhou; Macphee, Donald E.

2017-01-01

The chemical bonding of particulate photocatalysts to supporting material surfaces is of great importance in engineering more efficient and practical photocatalytic structures. However, the influence of such chemical bonding on the optical and surface properties of the photocatalyst and thus its photocatalytic activity/reaction selectivity behavior has not been systematically studied. In this investigation, TiO2 has been supported on the surface of SiO2 by means of two different methods: (i) by the in situ formation of TiO2 in the presence of sand quartz via a sol-gel method employing tetrabutyl orthotitanium (TBOT); and (ii) by binding the commercial TiO2 powder to quartz on a surface silica gel layer formed from the reaction of quartz with tetraethylorthosilicate (TEOS). For comparison, TiO2 nanoparticles were also deposited on the surfaces of a more reactive SiO2 prepared by a hydrolysis-controlled sol-gel technique as well as through a sol-gel route from TiO2 and SiO2 precursors. The combination of TiO2 and SiO2, through interfacial Ti-O-Si bonds, was confirmed by FTIR spectroscopy and the photocatalytic activities of the obtained composites were tested for photocatalytic degradation of NO according to the ISO standard method (ISO 22197−1). The electron microscope images of the obtained materials showed that variable photocatalyst coverage of the support surface can successfully be achieved but the photocatalytic activity towards NO removal was found to be affected by the preparation method and the nitrate selectivity is adversely affected by Ti-O-Si bonding. PMID:28715384

In silico environmental chemical science: properties and processes from statistical and computational modelling

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

Tratnyek, Paul G.; Bylaska, Eric J.; Weber, Eric J.

2017-01-01

Quantitative structure–activity relationships (QSARs) have long been used in the environmental sciences. More recently, molecular modeling and chemoinformatic methods have become widespread. These methods have the potential to expand and accelerate advances in environmental chemistry because they complement observational and experimental data with “in silico” results and analysis. The opportunities and challenges that arise at the intersection between statistical and theoretical in silico methods are most apparent in the context of properties that determine the environmental fate and effects of chemical contaminants (degradation rate constants, partition coefficients, toxicities, etc.). The main example of this is the calibration of QSARs usingmore » descriptor variable data calculated from molecular modeling, which can make QSARs more useful for predicting property data that are unavailable, but also can make them more powerful tools for diagnosis of fate determining pathways and mechanisms. Emerging opportunities for “in silico environmental chemical science” are to move beyond the calculation of specific chemical properties using statistical models and toward more fully in silico models, prediction of transformation pathways and products, incorporation of environmental factors into model predictions, integration of databases and predictive models into more comprehensive and efficient tools for exposure assessment, and extending the applicability of all the above from chemicals to biologicals and materials.« less

Sulfur-Containing Agrochemicals.

PubMed

Devendar, Ponnam; Yang, Guang-Fu

2017-10-09

Modern agricultural chemistry has to support farmers by providing innovative agrochemicals. In this context, the introduction of sulfur atoms into an active ingredient is still an important tool in modulating the properties of new crop-protection compounds. More than 30% of today's agrochemicals contain at least one sulfur atom, mainly in fungicides, herbicides and insecticides. A number of recently developed sulfur-containing agrochemical candidates represent a novel class of chemical compounds with new modes of action, so we intend to highlight the emerging interest in commercially active sulfur-containing compounds. This chapter gives a comprehensive overview of selected leading sulfur-containing pesticidal chemical families namely: sulfonylureas, sulfonamides, sulfur-containing heterocyclics, thioureas, sulfides, sulfones, sulfoxides and sulfoximines. Also, the most suitable large-scale synthetic methods of the recently launched or provisionally approved sulfur-containing agrochemicals from respective chemical families have been highlighted.

[Evaluation for extraction process of Shenqi Tongmai Yizhi particles based on antioxidant capacity in vitro and its spectrum-effect relation].

PubMed

Zhang, Xiao-Li; Liu, Yu-Ling; Fan, Li-Jiao; Wang, Yue-Liang; Chen, Kai; Li, Hui

2016-05-01

Based on DPPH method, the antioxidant activities of Shenqi Tongmai Yizhi particles with different extraction processes were compared. The contribution to the anti-oxidant capacity in vitro was explored by means of grey relational analysis on different chemical compositions in the fingerprint. The results showed that the IC₅₀ concentration values of water extract, water extract from alcohol precipitation, alcohol extract, and alcohol and water extract were 0.801 4, 0.859 1, 0.796 1, 0.918 0 g•L⁻¹; and the alcohol extract is the best method to extract antioxidative components, with the highest antioxidant activity and lowest IC₅₀. When the mass concentration of the herbs reached a certain degree, its free radical clearance rate was similar to that of vitamin C control group. The order of different chemical contributions of constituents to the antioxidant activity in the fingerprint was 4>3>33>53>9>10>11>34>15>59>8>61>52>20>42>18>29. The preliminary exploration for the spectrum efficiency relations provides reference for studying traditional Chinese medicine compound processing method and the pharmacodyamic material basis. Copyright© by the Chinese Pharmaceutical Association.

Solar-induced chemical vapor deposition of diamond-type carbon films

DOEpatents

Pitts, J.R.; Tracy, C.E.; King, D.E.; Stanley, J.T.

1994-09-13

An improved chemical vapor deposition method for depositing transparent continuous coatings of sp[sup 3]-bonded diamond-type carbon films, comprises: (a) providing a volatile hydrocarbon gas/H[sub 2] reactant mixture in a cold wall vacuum/chemical vapor deposition chamber containing a suitable substrate for said films, at pressure of about 1 to 50 Torr; and (b) directing a concentrated solar flux of from about 40 to about 60 watts/cm[sup 2] through said reactant mixture to produce substrate temperatures of about 750 C to about 950 C to activate deposition of the film on said substrate. 11 figs.

Solar-induced chemical vapor deposition of diamond-type carbon films

DOEpatents

Pitts, J. Roland; Tracy, C. Edwin; King, David E.; Stanley, James T.

1994-01-01

An improved chemical vapor deposition method for depositing transparent continuous coatings of sp.sup.3 -bonded diamond-type carbon films, comprising: a) providing a volatile hydrocarbon gas/H.sub.2 reactant mixture in a cold wall vacuum/chemical vapor deposition chamber containing a suitable substrate for said films, at pressure of about 1 to 50 Torr; and b) directing a concentrated solar flux of from about 40 to about 60 watts/cm.sup.2 through said reactant mixture to produce substrate temperatures of about 750.degree. C. to about 950.degree. C. to activate deposition of the film on said substrate.

Toxicological Benchmarks for Screening Potential Contaminants of Concern for Effects on Soil and Litter Invertebrates and Heterotrophic Process

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

Will, M.E.

1994-01-01

This report presents a standard method for deriving benchmarks for the purpose of ''contaminant screening,'' performed by comparing measured ambient concentrations of chemicals. The work was performed under Work Breakdown Structure 1.4.12.2.3.04.07.02 (Activity Data Sheet 8304). In addition, this report presents sets of data concerning the effects of chemicals in soil on invertebrates and soil microbial processes, benchmarks for chemicals potentially associated with United States Department of Energy sites, and literature describing the experiments from which data were drawn for benchmark derivation.

Conventional and unconventional extraction methods applied to the plant, Thymus serpyllum L

NASA Astrophysics Data System (ADS)

Đukić, D.; Mašković, P.; Vesković Moračanin, S.; Kurćubić, V.; Milijašević, M.; Babić, J.

2017-09-01

This study deals with the application of two conventional and three non-conventional extraction approaches for isolation of bioactive compounds from the plant Thymus serpyllum L. The extracts obtained were tested regarding their chemical profile (content of phenolics, flavonoids, condensed tannins, gallotannins and anthocyanins) and antioxidant activities. Subcritical water extract of Thymus serpyllum L. generally had the highest concentrations of the chemical bioactive compounds examined and the best antioxidant properties.

Support for the Delisting of Decontaminated Liquid Chemical Surety Materials as Listed Hazardous Waste from Specific Sources (STATE) MD02 in COMAR 10.51.02.16-1

DTIC Science & Technology

1988-11-01

results. On the contrary, the active decon moiety in both cases is the hydroxyl ion (0OH), and the agent being decontaminated reacts exactly the same...methods. A review of method3 utilized to determine the concentration of active material before and after the decontamination process. Included are the most...isolation of acid A, acid B will probably be excluded by the forces active in the crystallization process. Acid B will therefore be missed in the overall

Novel Chemical Space Exploration via Natural Products

PubMed Central

Rosén, Josefin; Gottfries, Johan; Muresan, Sorel; Backlund, Anders; Oprea, Tudor I.

2009-01-01

Natural products (NPs) are a rich source of novel compound classes and new drugs. In the present study we have used the chemical space navigation tool ChemGPS-NP to evaluate the chemical space occupancy by NPs and bioactive medicinal chemistry compounds from the database WOMBAT. The two sets differ notable in coverage of chemical space, and tangible lead-like NPs were found to cover regions of chemical space that lack representation in WOMBAT. Property based similarity calculations were performed to identify NP neighbours of approved drugs. Several of the NPs revealed by this method, were confirmed to exhibit the same activity as their drug neighbours. The identification of leads from a NP starting point may prove a useful strategy for drug discovery, in the search for novel leads with unique properties. PMID:19265440

Can vaccinia virus be replaced by MVA virus for testing virucidal activity of chemical disinfectants?

PubMed

Rabenau, Holger F; Rapp, Ingrid; Steinmann, Jochen

2010-06-23

Vaccinia virus strain Lister Elstree (VACV) is a test virus in the DVV/RKI guidelines as representative of the stable enveloped viruses. Since the potential risk of laboratory-acquired infections with VACV persists and since the adverse effects of vaccination with VACV are described, the replacement of VACV by the modified vaccinia Ankara strain (MVA) was studied by testing the activity of different chemical biocides in three German laboratories. The inactivating properties of different chemical biocides (peracetic acid, aldehydes and alcohols) were tested in a quantitative suspension test according to the DVV/RKI guideline. All tests were performed with a protein load of 10% fetal calf serum with both viruses in parallel using different concentrations and contact times. Residual virus was determined by endpoint dilution method. The chemical biocides exhibited similar virucidal activity against VACV and MVA. In three cases intra-laboratory differences were determined between VACV and MVA - 40% (v/v) ethanol and 30% (v/v) isopropanol are more active against MVA, whereas MVA seems more stable than VACV when testing with 0.05% glutardialdehyde. Test accuracy across the three participating laboratories was high. Remarkably inter-laboratory differences in the reduction factor were only observed in two cases. Our data provide valuable information for the replacement of VACV by MVA for testing chemical biocides and disinfectants. Because MVA does not replicate in humans this would eliminate the potential risk of inadvertent inoculation with vaccinia virus and disease in non-vaccinated laboratory workers.

Toxicokinetic Triage for Environmental Chemicals | Science ...

EPA Pesticide Factsheets

Toxicokinetic (TK) models are essential for linking administered doses to blood and tissue concentrations. In vitro-to-in vivo extrapolation (IVIVE) methods have been developed to determine TK from limited in vitro measurements and chemical structure-based property predictions, providing a less resource–intensive alternative to traditional in vivo TK approaches. High throughput TK (HTTK) methods use IVIVE to estimate doses that produce steady-state plasma concentrations equivalent to those producing biological activity in in vitro screening studies (e.g., ToxCast). In this study, the domain of applicability and assumptions of HTTK approaches were evaluated using both in vivo data and simulation analysis. Based on in vivo data for 87 chemicals, specific properties (e.g., in vitro HTTK data, physico-chemical descriptors, chemical structure, and predicted transporter affinities) were identified that correlate with poor HTTK predictive ability. For 350 xenobiotics with literature HTTK data, we then differentiated those xenobiotics for which HTTK approaches are likely to be sufficient, from those that may require additional data. For 272 chemicals we also developed a HT physiologically-based TK (HTPBTK) model that requires somewhat greater information than a steady-state model, but allows non-steady state dynamics and can predict chemical concentration time-courses for a variety of exposure scenarios, tissues, and species. We used this HTPBTK model to show that the

Enrichment Wastes' Processing of Manganiferous Ores with the Use of Mechanochemical Methods

ERIC Educational Resources Information Center

Kubekova, Sholpan N.; Kapralova, Viktoria I.; Ibraimova, Gulnur T.; Batyrbayeva, Aigul A.

2016-01-01

The aim of the research is the study of the chemical and phase composition of enrichment wastes of manganiferous ore in Ushkatyn-III deposit and the synthesis of new materials by mechanochemical activation and subsequent heat treatment of the mechanical activation products. The use of XFA, infrared spectroscopy and electron probe microanalysis…

Using Audience Response Systems during Interactive Lectures to Promote Active Learning and Conceptual Understanding of Stoichiometry

ERIC Educational Resources Information Center

Cotes, Sandra; Cotuá, José

2014-01-01

This article describes a method of instruction using an active learning strategy for teaching stoichiometry through a process of gradual knowledge building. Students identify their misconceptions and progress through a sequence of questions based on the same chemical equation. An infrared device and software registered as the TurningPoint Audience…

[Toxicity evaluation of sewage treatment plant effluent of chemical industrial park along the Yangtze River on rat testicular germ cells in vitro].

PubMed

Hu, Guan-Jiu; Wang, Xiao-Yi; Shi, Wei; Bai, Chou-Yong; Wu, Jiang; Liu, Hong-Ling; Yu, Hong-Xia

2009-05-15

By using rat testicular germ cells in vitro toxicity testing method based on original cells culture, the reproduction toxicity of sewage treatment plant effluent of Chemical Industrial Park along the Yangtze River was evaluated, through cells changes in morphologic, activity and viability parameters. The results showed that both of the effluents from new developed Chemical Industrial Park A and provincial Chemical Industrial Park B contain reproductive toxic substances. The toxicity of Park A has more significant undergone changes in cells activity of sertoli cells (p < 0.01), spermatogenic cells (p < 0.05) and leyding cells (p < 0.05), lactate dehydrogenase activity (p < 0.01) and testosterone secretion (p < 0.01) than that of Park B. Sepermatogenic cells are more sensitive in indicating reproduction toxicity for testicular, compared with leyding cells and sertoli cells. This study demonstrated that, as an indispensable and complementary tool for water quality assessment, rat testicular germ cells in vitro toxicity testing based on original cells culture can be used to comprehensively evaluate the reproduction toxicity of sewage treatment plant effluent, and provide prompt and useful discharge quality information.

Antimicrobial Activity and Chemical Composition of Three Essential Oils Extracted from Mediterranean Aromatic Plants.

PubMed

Elshafie, Hazem S; Sakr, Shimaa; Mang, Stefania M; Belviso, Sandra; De Feo, Vincenzo; Camele, Ippolito

2016-11-01

There is a growing interest in essential oils (EOs) as possible alternatives for traditional chemical pesticides. This study was carried out to characterize the chemical composition of the three EOs extracted from Verbena officinalis, Majorana hortensis, and Salvia officinalis using gas chromatography (GC) and GC-mass spectrometry (GC-MS) and to evaluate in vitro their efficacy against some phyto or human pathogens. The antifungal activity was investigated against Colletotrichum acutatum and Botrytis cinerea in comparison with Azoxystrobin as a large spectrum fungicide. Antibacterial activity was evaluated against Bacillus megaterium, Bacillus mojavensis, and Clavibacter michiganensis (G+ve) and Escherichia coli, Xanthomonas campestris, Pseudomonas savastanoi, and P. syringae pv. phaseolicola (G-ve) compared to a synthetic antibiotic tetracycline. Minimum inhibitory concentration was evaluated against the above tested fungi using 96-well microplate method. Results showed that the chemical structure of the three studied EOs was mainly composed of monoterpene compounds and all oils belong to the chemotype carvacrol/thymol. Results of GC analysis identified 64 compounds, which were identified based on their mass to charge ratio. Furthermore, the different concentrations of studied EOs inhibited the growth of tested microorganism in a dose-dependent manner.

Chronic changes in pituitary adenylate cyclase-activating polypeptide and related receptors in response to repeated chemical dural stimulation in rats.

PubMed

Han, Xun; Ran, Ye; Su, Min; Liu, Yinglu; Tang, Wenjing; Dong, Zhao; Yu, Shengyuan

2017-01-01

Background Preclinical experimental studies revealed an acute alteration of pituitary adenylate cyclase-activating polypeptide in response to a single activation of the trigeminovascular system, which suggests a potential role of pituitary adenylate cyclase-activating polypeptide in the pathogenesis of migraine. However, changes in pituitary adenylate cyclase-activating polypeptide after repeated migraine-like attacks in chronic migraine are not clear. Therefore, the present study investigated chronic changes in pituitary adenylate cyclase-activating polypeptide and related receptors in response to repeated chemical dural stimulations in the rat. Methods A rat model of chronic migraine was established by repeated chemical dural stimulations using an inflammatory soup for a different numbers of days. The pituitary adenylate cyclase-activating polypeptide levels were quantified in plasma, the trigeminal ganglia, and the trigeminal nucleus caudalis using radioimmunoassay and Western blotting in trigeminal ganglia and trigeminal nucleus caudalis tissues. Western blot analysis and real-time polymerase chain reaction were used to measure the protein and mRNA expression of pituitary adenylate cyclase-activating polypeptide-related receptors (PAC1, VPAC1, and VPAC2) in the trigeminal ganglia and trigeminal nucleus caudalis to identify changes associated with repetitive applications of chemical dural stimulations. Results All rats exhibited significantly decreased periorbital nociceptive thresholds to repeated inflammatory soup stimulations. Radioimmunoassay and Western blot analysis demonstrated significantly decreased pituitary adenylate cyclase-activating polypeptide levels in plasma and trigeminal ganglia after repetitive chronic inflammatory soup stimulation. Protein and mRNA analyses of pituitary adenylate cyclase-activating polypeptide-related receptors demonstrated significantly increased PAC1 receptor protein and mRNA expression in the trigeminal ganglia, but not in the trigeminal nucleus caudalis, and no significant differences were found in the expression of the VPAC1 and VPAC2 receptors. Conclusions This study demonstrated the chronic alteration of pituitary adenylate cyclase-activating polypeptide and related receptors in response to repeated chemical dural stimulation in the rat, which suggests the crucial involvement of pituitary adenylate cyclase-activating polypeptide in the development of migraine. The selective increase in pituitary adenylate cyclase-activating polypeptide-related receptors suggests that the PAC1 receptor pathway is a novel target for the treatment of migraine.

Quantitative Structure-Cytotoxicity Relationship of Oleoylamides.

PubMed

Sakagami, Hiroshi; Uesawa, Yoshihiro; Ishihara, Mariko; Kagaya, Hajime; Kanamoto, Taisei; Terakubo, Shigemi; Nakashima, Hideki; Takao, Koichi; Sugita, Yoshiaki

2015-10-01

Eighteen oleoylamides were subjected to quantitative structure-activity relationship analysis based on their cytotoxicity, tumor selectivity and anti-HIV activity, in order to assess their biological activities. Cytotoxicity against four human oral squamous cell carcinoma (OSCC) cell lines and five human oral normal cells (gingival fibroblast, periodontal ligament fibroblast, pulp cell, oral keratinocyte, primary gingival epithelial cells) was determined by the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method. Tumor-selectivity (TS) was evaluated by the ratio of the mean 50% cytotoxic concentration (CC50) against normal human oral cells to that against OSCC cell lines. Potency-selectivity expression (PSE) was determined by the ratio of TS to CC50 against OSCC. Anti-HIV activity was evaluated by the ratio of CC50 to the concentration leading to 50% cytoprotection from HIV infection (EC50). Physicochemical, structural and quantum-chemical parameters were calculated based on the conformations optimized by the LowModeMD method. Among 18 derivatives, compounds 8: with a catechol group) and 18: with a (2-pyridyl)amino group) had the highest TS. On the other hand, doxorubicin and 5-fluorouracil (5-FU) were more highly cytotoxic to normal epithelial cells, displaying unexpectedly lower TS and PSE values. None of the compounds had anti-HIV activity. Among 330 chemical descriptors, 75, 73 and 19 descriptors significantly correlated to the cytotoxicity to normal and tumor cells, and TS, respectively. Multivariate statistics with chemical descriptors for molecular polarization and hydrophobicity may be useful for the evaluation of cytotoxicity and TS of oleoylamides. Copyright© 2015 International Institute of Anticancer Research (Dr. John G. Delinassios), All rights reserved.

[A computer method for the evaluation of Paramecium motor activity using video records of their movement].

PubMed

Bingi, V N; Zarutskiĭ, A A; Kapranov, S V; Kovalev, Iu M; Miliaev, V A; Tereshchenko, N A

2004-01-01

A method for the evaluation of Paramecium caudatum motility was proposed as a tool for the investigation of magnetobiological as well as other physical and chemical effects. The microscopically observed movement of paramecia is recorded and processed using a special software program. The protozoan motility is determined as a function of their mean velocity in a definite time. The main advantages of the method are that it is easily modified for determining various characteristics of the motor activity of paramecia and that the video data obtained can be reused.

Structure activity studies of an analgesic drug tapentadol hydrochloride by spectroscopic and quantum chemical methods

NASA Astrophysics Data System (ADS)

Arjunan, V.; Santhanam, R.; Marchewka, M. K.; Mohan, S.; Yang, Haifeng

2015-11-01

Tapentadol is a novel opioid pain reliever drug with a dual mechanism of action, having potency between morphine and tramadol. Quantum chemical calculations have been carried out for tapentadol hydrochloride (TAP.Cl) to determine the properties. The geometry is optimised and the structural properties of the compound were determined from the optimised geometry by B3LYP method using 6-311++G(d,p), 6-31G(d,p) and cc-pVDZ basis sets. FT-IR and FT-Raman spectra are recorded in the solid phase in the region of 4000-400 and 4000-100 cm-1, respectively. Frontier molecular orbital energies, LUMO-HOMO energy gap, ionisation potential, electron affinity, electronegativity, hardness and chemical potential are also calculated. The stability of the molecule arising from hyperconjugative interactions and charge delocalisation has been analysed using NBO analysis. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule are analysed.

Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions.

PubMed

Güder, Aytaç; Korkmaz, Halil; Gökce, Halil; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

2014-12-10

In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, β-carotene and vitamin E contents were carried out. In addition, the FT-IR, (13)C and (1)H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data. Copyright © 2014 Elsevier B.V. All rights reserved.

Isolation, characterization, spectroscopic properties and quantum chemical computations of an important phytoalexin resveratrol as antioxidant component from Vitis labrusca L. and their chemical compositions

NASA Astrophysics Data System (ADS)

Güder, Aytaç; Korkmaz, Halil; Gökce, Halil; Alpaslan, Yelda Bingöl; Alpaslan, Gökhan

2014-12-01

In this study, isolation and characterization of trans-resveratrol (RES) as an antioxidant compound were carried out from VLE, VLG and VLS. Furthermore, antioxidant activities were evaluated by using six different methods. Finally, total phenolic, flavonoid, ascorbic acid, anthocyanin, lycopene, β-carotene and vitamin E contents were carried out. In addition, the FT-IR, 13C and 1H NMR chemical shifts and UV-vis. spectra of trans-resveratrol were experimentally recorded. Quantum chemical computations such as the molecular geometry, vibrational frequencies, UV-vis. spectroscopic parameters, HOMOs-LUMOs energies, molecular electrostatic potential (MEP), natural bond orbitals (NBO) and nonlinear optics (NLO) properties of title molecule have been calculated by using DFT/B3PW91 method with 6-311++G(d,p) basis set in ground state for the first time. The obtained results show that the calculated spectroscopic data are in a good agreement with experimental data.

Chemical methods for encoding and decoding of posttranslational modifications

PubMed Central

Chuh, Kelly N.; Batt, Anna R.; Pratt, Matthew R.

2016-01-01

A large array of posttranslational modifications can dramatically change the properties of proteins and influence different aspects of their biological function such as enzymatic activity, binding interactions, and proteostasis. Despite the significant knowledge that has been gained about the function of posttranslational modifications using traditional biological techniques, the analysis of the site-specific effects of a particular modification, the identification of the full compliment of modified proteins in the proteome, and the detection of new types of modifications remains challenging. Over the years, chemical methods have contributed significantly in both of these areas of research. This review highlights several posttranslational modifications where chemistry-based approaches have made significant contributions to our ability to both prepare homogeneously modified proteins and identify and characterize particular modifications in complex biological settings. As the number and chemical diversity of documented posttranslational modifications continues to rise, we believe that chemical strategies will be essential to advance the field in years to come. PMID:26933738

Chemical Composition and in Vitro Antifungal Activity Screening of the Allium ursinum L. (Liliaceae)

PubMed Central

Bagiu, Radu Vasile; Vlaicu, Brigitha; Butnariu, Monica

2012-01-01

The objective of the study was to summarize the methods for isolating and identifying natural sulfur compounds from Allium ursinum (ramson) and to discuss the active constituents with regard to antifungal action. Using chromatographic techniques, the active constituents were isolated and subsequently identified. Analyses by high-performance liquid chromatography (HPLC) suggested that these compounds were sulfur constituents, with a characteristic absorbance at 250 nm. Gas chromatography-mass spectrometry (GC-MS) analyses allowed the chemical structures of the isolated constituents to be postulated. We adopted the same methods to identify the health-giving profiling of ramsons and the effects are thought to be primarily derived from the presence and breakdown of the alk(en)ylcysteine sulphoxide, alliin and its subsequent breakdown to allicin (sulfur-compounds of ramson) in connection with antifungal action. The aim of the study was the characterization of the chemical composition of ramsons and the testing of the action of the in vitro extracts, on different strains of Candida albicans. The main goal was to highlight the most efficient extracts of Allium ursinum that can provide long-term antifungal activity without remissions. The extracts from Allium ursinum plants, inhibited growth of Candida spp. cells at concentrations ranging from 0.5 to 4.0 mg/mL, while that of adherent cells at concentrations ranging from 1.0 to > 4.0 mg/mL, depending on the yeast and plant species. PMID:22408399

Groundwater and surface-water interactions and impacts of human activities in the Hailiutu catchment, northwest China

NASA Astrophysics Data System (ADS)

Yang, Zhi; Zhou, Yangxiao; Wenninger, Jochen; Uhlenbrook, Stefan; Wang, Xusheng; Wan, Li

2017-08-01

The interactions between groundwater and surface water have been significantly affected by human activities in the semi-arid Hailiutu catchment, northwest China. Several methods were used to investigate the spatial and temporal interactions between groundwater and surface water. Isotopic and chemical analyses of water samples determined that groundwater discharges to the Hailiutu River, and mass balance equations were employed to estimate groundwater seepage rates along the river using chemical profiles. The hydrograph separation method was used to estimate temporal variations of groundwater discharges to the river. A numerical groundwater model was constructed to simulate groundwater discharges along the river and to analyze effects of water use in the catchment. The simulated seepage rates along the river compare reasonably well with the seepage estimates derived from a chemical profile in 2012. The impacts of human activities (river-water diversion and groundwater abstraction) on the river discharge were analyzed by calculating the differences between the simulated natural groundwater discharge and the measured river discharge. Water use associated with the Hailiutu River increased from 1986 to 1991, reached its highest level from 1992 to 2000, and decreased from 2001 onwards. The reduction of river discharge might have negative impacts on the riparian ecosystem and the water availability for downstream users. The interactions between groundwater and surface water as well as the consequences of human activities should be taken into account when implementing sustainable water resources management in the Hailiutu catchment.

Antioxidant properties and chemical characterization of Spanish Opuntia ficus-indica Mill. cladodes and fruits.

PubMed

Andreu, Lucía; Nuncio-Jáuregui, Nallely; Carbonell-Barrachina, Ángel A; Legua, Pilar; Hernández, Francisca

2018-03-01

Recent studies have demonstrated that consumption of Opuntia ficus-indica Mill. has an important positive health benefit, mainly due to antioxidant properties, which justifies this research. This study examined antioxidant activity, organic acid and sugar profile, total phenolic, and physicochemical characteristics of six O. ficus-indica cultivars growing in the Spanish Mediterranean. It should be noted that, in this study, both cladodes (young and adult) and fruits (peel and pulp) were analyzed. The antioxidant activity (2,2-azinobis (3-ethylbenzothiazoline-6-sulfonic acid) and 2,2-diphenyl-1-picrylhydrazyl methods) was higher in fruit peel than in cladodes. The young cladodes presented an important antioxidant activity by the ferric-reducing ability of plasma method as well as a higher total phenolic content (18.90 g gallic acid equivalent per kilogram). High-performance liquid chromatography (HPLC) with diode-array detector analysis revealed the absence of sucrose and the presence of glucose and fructose, which the values were higher in pulp fruits. HPLC with refractive index detector analysis showed that citric, malic, and succinic acids were the main organic acids in all cultivars, with a significant higher content in old cladodes. These investigations valorize O. ficus-indica fruits in comparison with cladodes. In general, this plant can be considered as an ingredient for the production of health-promoting food, highlighting mainly in the antioxidant activity and total polyphenols content found in young cladodes and peel fruits. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Catalytic and reactive polypeptides and methods for their preparation and use

DOEpatents

Schultz, Peter

1993-01-01

Catalytic and reactive polypeptides include a binding site specific for a reactant or reactive intermediate involved in a chemical reaction of interest. The polypeptides further include at least one active functionality proximate the bi.

TREATMENT AND SOLIDS MANAGEMENT

EPA Science Inventory

A variety of high-rate treatment methods show a potential to handle WWF including: physical separation with and without chemical addition (e.g., enhanced settling, fine-mesh screening, vortex separation, dual-media high-rate filtration, dissolved air flotation, activated carbon, ...

Ontology-based content analysis of US patent applications from 2001-2010.

PubMed

Weber, Lutz; Böhme, Timo; Irmer, Matthias

2013-01-01

Ontology-based semantic text analysis methods allow to automatically extract knowledge relationships and data from text documents. In this review, we have applied these technologies for the systematic analysis of pharmaceutical patents. Hierarchical concepts from the knowledge domains of chemical compounds, diseases and proteins were used to annotate full-text US patent applications that deal with pharmacological activities of chemical compounds and filed in the years 2001-2010. Compounds claimed in these applications have been classified into their respective compound classes to review the distribution of scaffold types or general compound classes such as natural products in a time-dependent manner. Similarly, the target proteins and claimed utility of the compounds have been classified and the most relevant were extracted. The method presented allows the discovery of the main areas of innovation as well as emerging fields of patenting activities - providing a broad statistical basis for competitor analysis and decision-making efforts.

Synthesis of ZnO decorated graphene nanocomposite for enhanced photocatalytic properties

NASA Astrophysics Data System (ADS)

Gayathri, S.; Jayabal, P.; Kottaisamy, M.; Ramakrishnan, V.

2014-05-01

Zinc oxide/Graphene (GZ) composites with different concentrations of ZnO were successfully synthesized through simple chemical precipitation method. The X-ray diffraction pattern and the micro-Raman spectroscopic technique revealed the formation of GZ composite, and the energy dispersive X-ray spectrometry analysis showed the purity of the prepared samples. The ZnO nanoparticles decorated graphene sheets were clearly visible in the field emission scanning electron micrograph. Raman mapping was employed to analyze the homogeneity of the prepared samples. The diffuse-reflectance spectra clearly indicated that the formation of GZ composites promoted the absorption in the visible region also. The photocatalytic activity of ZnO and GZ composites was studied by the photodegradation of Methylene blue dye. The results revealed that the GZ composites exhibited a higher photocatalytic activity than pristine ZnO. Hence, we proposed a simple wet chemical method to synthesize GZ composite and its application on photocatalysis was demonstrated.

Progress in reforming chemical engineering education.

PubMed

Wankat, Phillip C

2013-01-01

Three successful historical reforms of chemical engineering education were the triumph of chemical engineering over industrial chemistry, the engineering science revolution, and Engineering Criteria 2000. Current attempts to change teaching methods have relied heavily on dissemination of the results of engineering-education research that show superior student learning with active learning methods. Although slow dissemination of education research results is probably a contributing cause to the slowness of reform, two other causes are likely much more significant. First, teaching is the primary interest of only approximately one-half of engineering faculty. Second, the vast majority of engineering faculty have no training in teaching, but trained professors are on average better teachers. Significant progress in reform will occur if organizations with leverage-National Science Foundation, through CAREER grants, and the Engineering Accreditation Commission of ABET-use that leverage to require faculty to be trained in pedagogy.

Method for selective immobilization of macromolecules on self assembled monolayer surfaces

DOEpatents

Laskin, Julia [Richland, WA; Wang, Peng [Billerica, MA

2011-11-29

Disclosed is a method for selective chemical binding and immobilization of macromolecules on solid supports in conjunction with self-assembled monolayer (SAM) surfaces. Immobilization involves selective binding of peptides and other macromolecules to SAM surfaces using reactive landing (RL) of mass-selected, gas phase ions. SAM surfaces provide a simple and convenient platform for tailoring chemical properties of a variety of substrates. The invention finds applications in biochemistry ranging from characterization of molecular recognition events at the amino acid level and identification of biologically active motifs in proteins, to development of novel biosensors and substrates for stimulated protein and cell adhesion.

METHOD OF CHEMICAL DECONTAMINATION OF STAINLESS STEEL NUCLEAR FACILITIES

DOEpatents

Pancer, G.P.; Zegger, J.L.

1961-12-19

A chemical method is given for removing activated corrosion products on the primary system surfaces of a pressurized water reactor. The corrosion product deposits are composed chiefly of magnetite (Fe/sub 3/O/sub 4/) with small amounts of nickel and chromium oxides. The corroded surfaces are first flushed with a caustic permanganate primary solution consisting of sodium hydroxide and potassium permanganate followed by a secondary rinse solution of ammonium citrate and citric acid containing the complexing agent Versene in small amounts. Demineralized water is used to clean out the primary and secondary solutions and a 60-minute drying period precedes the rinse solution. (AEC)

Theoretical research program to study chemical reactions in AOTV bow shock tubes

NASA Technical Reports Server (NTRS)

Taylor, P.

1986-01-01

Progress in the development of computational methods for the characterization of chemical reactions in aerobraking orbit transfer vehicle (AOTV) propulsive flows is reported. Two main areas of code development were undertaken: (1) the implementation of CASSCF (complete active space self-consistent field) and SCF (self-consistent field) analytical first derivatives on the CRAY X-MP; and (2) the installation of the complete set of electronic structure codes on the CRAY 2. In the area of application calculations the main effort was devoted to performing full configuration-interaction calculations and using these results to benchmark other methods. Preprints describing some of the systems studied are included.

Influence relevance voting: an accurate and interpretable virtual high throughput screening method.

PubMed

Swamidass, S Joshua; Azencott, Chloé-Agathe; Lin, Ting-Wan; Gramajo, Hugo; Tsai, Shiou-Chuan; Baldi, Pierre

2009-04-01

Given activity training data from high-throughput screening (HTS) experiments, virtual high-throughput screening (vHTS) methods aim to predict in silico the activity of untested chemicals. We present a novel method, the Influence Relevance Voter (IRV), specifically tailored for the vHTS task. The IRV is a low-parameter neural network which refines a k-nearest neighbor classifier by nonlinearly combining the influences of a chemical's neighbors in the training set. Influences are decomposed, also nonlinearly, into a relevance component and a vote component. The IRV is benchmarked using the data and rules of two large, open, competitions, and its performance compared to the performance of other participating methods, as well as of an in-house support vector machine (SVM) method. On these benchmark data sets, IRV achieves state-of-the-art results, comparable to the SVM in one case, and significantly better than the SVM in the other, retrieving three times as many actives in the top 1% of its prediction-sorted list. The IRV presents several other important advantages over SVMs and other methods: (1) the output predictions have a probabilistic semantic; (2) the underlying inferences are interpretable; (3) the training time is very short, on the order of minutes even for very large data sets; (4) the risk of overfitting is minimal, due to the small number of free parameters; and (5) additional information can easily be incorporated into the IRV architecture. Combined with its performance, these qualities make the IRV particularly well suited for vHTS.

Effect of technological factors on the activity and losses of cathepsins B, D and L during the marinating of Atlantic and Baltic herrings.

PubMed

Szymczak, Mariusz

2017-03-01

This study analyzes the effect of salt and acetic acid concentration, time, temperature and fish freezing on the activity and losses of cathepsins during the marinating of Atlantic and Baltic herrings. The highest contribution to meat general proteolytic activity was found for cathepsin D-like activity. This contribution decreased during the marinating process as a result of, among other things, cathepsin losses to brine. The methods of marinating had a significant impact on cathepsin activity losses. The average ratio of cathepsin D-like activity to L and B in brine accounted for 15:3.5:1.5, respectively. Depending on the method of calculation, cathepsin activity in brine was similar (per gram of tissue/milliliter of brine) or multiply higher (per gram protein in tissue/brine) than in the marinated herring meat. Statistical analysis demonstrated that the extent and structure of cathepsin losses were significantly correlated with the quantitative and qualitative composition of protein hydrolysis products in marinades. The presented results depict new phenomena of cathepsin losses and explain their impact on the process of fish marinating. Results allow better optimization of the process of meat ripening. The high activity of aspartyl and cysteine cathepsins in brine indicates the real feasibility of their application in the food industry for novel food design. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

Test battery with the human cell line activation test, direct peptide reactivity assay and DEREK based on a 139 chemical data set for predicting skin sensitizing potential and potency of chemicals.

PubMed

Takenouchi, Osamu; Fukui, Shiho; Okamoto, Kenji; Kurotani, Satoru; Imai, Noriyasu; Fujishiro, Miyuki; Kyotani, Daiki; Kato, Yoshinao; Kasahara, Toshihiko; Fujita, Masaharu; Toyoda, Akemi; Sekiya, Daisuke; Watanabe, Shinichi; Seto, Hirokazu; Hirota, Morihiko; Ashikaga, Takao; Miyazawa, Masaaki

2015-11-01

To develop a testing strategy incorporating the human cell line activation test (h-CLAT), direct peptide reactivity assay (DPRA) and DEREK, we created an expanded data set of 139 chemicals (102 sensitizers and 37 non-sensitizers) by combining the existing data set of 101 chemicals through the collaborative projects of Japan Cosmetic Industry Association. Of the additional 38 chemicals, 15 chemicals with relatively low water solubility (log Kow > 3.5) were selected to clarify the limitation of testing strategies regarding the lipophilic chemicals. Predictivities of the h-CLAT, DPRA and DEREK, and the combinations thereof were evaluated by comparison to results of the local lymph node assay. When evaluating 139 chemicals using combinations of three methods based on integrated testing strategy (ITS) concept (ITS-based test battery) and a sequential testing strategy (STS) weighing the predictive performance of the h-CLAT and DPRA, overall similar predictivities were found as before on the 101 chemical data set. An analysis of false negative chemicals suggested a major limitation of our strategies was the testing of low water-soluble chemicals. When excluded the negative results for chemicals with log Kow > 3.5, the sensitivity and accuracy of ITS improved to 97% (91 of 94 chemicals) and 89% (114 of 128). Likewise, the sensitivity and accuracy of STS to 98% (92 of 94) and 85% (111 of 129). Moreover, the ITS and STS also showed good correlation with local lymph node assay on three potency classifications, yielding accuracies of 74% (ITS) and 73% (STS). Thus, the inclusion of log Kow in analysis could give both strategies a higher predictive performance. Copyright © 2015 John Wiley & Sons, Ltd.

Methods of chemical and phase composition analysis of gallstones

NASA Astrophysics Data System (ADS)

Suvorova, E. I.; Pantushev, V. V.; Voloshin, A. E.

2017-11-01

This review presents the instrumental methods used for chemical and phase composition investigation of gallstones. A great body of data has been collected in the literature on the presence of elements and their concentrations, obtained by fluorescence microscopy, X-ray fluorescence spectroscopy, neutron activation analysis, proton (particle) induced X-ray emission, atomic absorption spectroscopy, high-resolution gamma-ray spectrometry, electron paramagnetic resonance. Structural methods—powder X-ray diffraction, infrared spectroscopy, Raman spectroscopy—provide information about organic and inorganic phases in gallstones. Stone morphology was studied at the macrolevel with optical microscopy. Results obtained by analytical scanning and transmission electron microscopy with X-ray energy dispersive spectrometry are discussed. The chemical composition and structure of gallstones determine the strategy of removing stone from the body and treatment of patients: surgery or dissolution in the body. Therefore one chapter of the review describes the potential of dissolution methods. Early diagnosis and appropriate treatment of the disease depend on the development of clinical methods for in vivo investigation, which gave grounds to present the main characteristics and potential of ultrasonography (ultrasound scanning), magnetic resonance imaging, and X-ray computed tomography.

Covalent Docking of Large Libraries for the Discovery of Chemical Probes

PubMed Central

London, Nir; Miller, Rand M.; Krishnan, Shyam; Uchida, Kenji; Irwin, John J.; Eidam, Oliv; Gibold, Lucie; Cimermančič, Peter; Bonnet, Richard; Shoichet, Brian K.; Taunton, Jack

2014-01-01

Chemical probes that form a covalent bond with a protein target often show enhanced selectivity, potency, and utility for biological studies. Despite these advantages, protein-reactive compounds are usually avoided in high-throughput screening campaigns. Here we describe a general method (DOCKovalent) for screening large virtual libraries of electrophilic small molecules. We apply this method prospectively to discover reversible covalent fragments that target distinct protein nucleophiles, including the catalytic serine of AmpC β-lactamase and noncatalytic cysteines in RSK2, MSK1, and JAK3 kinases. We identify submicromolar to low-nanomolar hits with high ligand efficiency, cellular activity and selectivity, including the first reported reversible covalent inhibitors of JAK3. Crystal structures of inhibitor complexes with AmpC and RSK2 confirm the docking predictions and guide further optimization. As covalent virtual screening may have broad utility for the rapid discovery of chemical probes, we have made the method freely available through an automated web server (http://covalent.docking.org). PMID:25344815

Covalent docking of large libraries for the discovery of chemical probes.

PubMed

London, Nir; Miller, Rand M; Krishnan, Shyam; Uchida, Kenji; Irwin, John J; Eidam, Oliv; Gibold, Lucie; Cimermančič, Peter; Bonnet, Richard; Shoichet, Brian K; Taunton, Jack

2014-12-01

Chemical probes that form a covalent bond with a protein target often show enhanced selectivity, potency and utility for biological studies. Despite these advantages, protein-reactive compounds are usually avoided in high-throughput screening campaigns. Here we describe a general method (DOCKovalent) for screening large virtual libraries of electrophilic small molecules. We apply this method prospectively to discover reversible covalent fragments that target distinct protein nucleophiles, including the catalytic serine of AmpC β-lactamase and noncatalytic cysteines in RSK2, MSK1 and JAK3 kinases. We identify submicromolar to low-nanomolar hits with high ligand efficiency, cellular activity and selectivity, including what are to our knowledge the first reported reversible covalent inhibitors of JAK3. Crystal structures of inhibitor complexes with AmpC and RSK2 confirm the docking predictions and guide further optimization. As covalent virtual screening may have broad utility for the rapid discovery of chemical probes, we have made the method freely available through an automated web server (http://covalent.docking.org/).

Synthesis, lipophilicity and antimicrobial activity evaluation of some new thiazolyl-oxadiazolines

PubMed Central

STOICA, CRISTINA IOANA; IONUȚ, IOANA; PÎRNĂU, ADRIAN; POP, CARMEN; ROTAR, ANCUȚA; VLASE, LAURIAN; ONIGA, SMARANDA; ONIGA, OVIDIU

2015-01-01

Background and aims Synthesis of new potential antimicrobial agents and evaluation of their lipophilicity. Methods Ten new thiazolyl-oxadiazoline derivatives were synthesized and their structures were validated by 1H-NMR and mass spectrometry. The lipophilicity of the compounds was evaluated using the principal component analysis (PCA) method. The necessary data for applying this method were obtained by reverse-phase thin-layer chromatography (RP-TLC). The antimicrobial activities were tested in vitro against four bacterial strains and one fungal strain. Results The lipophilicity varied with the structure but could not be correlated with the antimicrobial activity, since this was modest. Conclusions We have synthesized ten new heterocyclic compounds. After their physical and chemical characterization, we determined their lipophilicity and screened their antimicrobial activity. PMID:26733751

Comparing different preparation methods to study human fibrin fibers and platelets using TEM.

PubMed

Buys, Antoinette V; Pretorius, Etheresia

2012-06-01

For the study of cellular ultrastructure, the sample needs to be stabilized by fixation, with the ultimate aim to preserve the native tissue organization and to protect the tissue against later stages of preparation. Chemical and freezing fixation are most used, and chemical fixation employs agents that permeate tissues and cells by diffusion and covalently bind with their major biochemical constituents to fix them. Most widely used chemical fixatives are aldehydes, e.g., formaldehyde and glutaraldehyde, which are noncoagulating, crosslinking agents. Cryofixation methods for ultrastructural studies are also popular, and high-pressure freezing immobilizes all cell constituents and arrests biological activity by removing the thermal energy from the system. In the current research, we used platelet-rich plasma (PRP) to study expansive fibrin fibers and platelet ultrastructure to compare the two fixation techniques. We also used thrombin and calcium chloride as a clotting agent to determine the technique most suitable for the formation of extensive fibrin networks. Chemically fixated fibrin fibers were more compact and condensed and also showed a banding pattern on longitudinal sections. High-pressure frozen samples were more dispersed while platelets fixated showed better preserved cellular membranes and organelle structure. PRP coagulated by addition of CaCl(2) showed blood platelets that are noticeably more activated compared with PRP; however, with thrombin, a sharp ultrastructure was seen. We conclude that PRP mixed with thrombin, and freeze substituted, is the most suitable method for the study of extensive fibrin fibers as well as platelets. Copyright © 2011 Wiley Periodicals, Inc.

Development of a security vulnerability assessment process for the RAMCAP chemical sector.

PubMed

Moore, David A; Fuller, Brad; Hazzan, Michael; Jones, J William

2007-04-11

The Department of Homeland Security (DHS), Directorate of Information Analysis & Infrastructure Protection (IAIP), Protective Services Division (PSD), contracted the American Society of Mechanical Engineers Innovative Technologies Institute, LLC (ASME ITI, LLC) to develop guidance on Risk Analysis and Management for Critical Asset Protection (RAMCAP). AcuTech Consulting Group (AcuTech) has been contracted by ASME ITI, LLC, to provide assistance by facilitating the development of sector-specific guidance on vulnerability analysis and management for critical asset protection for the chemical manufacturing, petroleum refining, and liquefied natural gas (LNG) sectors. This activity involves two key tasks for these three sectors: Development of a screening to supplement DHS understanding of the assets that are important to protect against terrorist attack and to prioritize the activities. Development of a standard security vulnerability analysis (SVA) framework for the analysis of consequences, vulnerabilities, and threats. This project involves the cooperative effort of numerous leading industrial companies, industry trade associations, professional societies, and security and safety consultants representative of those sectors. Since RAMCAP is a voluntary program for ongoing risk management for homeland security, sector coordinating councils are being asked to assist in communicating the goals of the program and in encouraging participation. The RAMCAP project will have a profound and positive impact on all sectors as it is fully developed, rolled-out and implemented. It will help define the facilities and operations of national and regional interest for the threat of terrorism, define standardized methods for analyzing consequences, vulnerabilities, and threats, and describe best security practices of the industry. This paper will describe the results of the security vulnerability analysis process that was developed and field tested for the chemical manufacturing sector. This method was developed through the cooperation of the many organizations and the individuals involved from the chemical sector RAMCAP development activities. The RAMCAP SVA method is intended to provide a common basis for making vulnerability assessments and risk-based decisions for homeland security. Mr. Moore serves as the coordinator for the chemical manufacturing, petroleum refining, and LNG sectors for the RAMCAP project and Dr. Jones is the chief technology officer for ASME-ITI, LLC for RAMCAP.

A Rat α-Fetoprotein Binding Activity Prediction Model to Facilitate Assessment of the Endocrine Disruption Potential of Environmental Chemicals.

PubMed

Hong, Huixiao; Shen, Jie; Ng, Hui Wen; Sakkiah, Sugunadevi; Ye, Hao; Ge, Weigong; Gong, Ping; Xiao, Wenming; Tong, Weida

2016-03-25

Endocrine disruptors such as polychlorinated biphenyls (PCBs), diethylstilbestrol (DES) and dichlorodiphenyltrichloroethane (DDT) are agents that interfere with the endocrine system and cause adverse health effects. Huge public health concern about endocrine disruptors has arisen. One of the mechanisms of endocrine disruption is through binding of endocrine disruptors with the hormone receptors in the target cells. Entrance of endocrine disruptors into target cells is the precondition of endocrine disruption. The binding capability of a chemical with proteins in the blood affects its entrance into the target cells and, thus, is very informative for the assessment of potential endocrine disruption of chemicals. α-fetoprotein is one of the major serum proteins that binds to a variety of chemicals such as estrogens. To better facilitate assessment of endocrine disruption of environmental chemicals, we developed a model for α-fetoprotein binding activity prediction using the novel pattern recognition method (Decision Forest) and the molecular descriptors calculated from two-dimensional structures by Mold² software. The predictive capability of the model has been evaluated through internal validation using 125 training chemicals (average balanced accuracy of 69%) and external validations using 22 chemicals (balanced accuracy of 71%). Prediction confidence analysis revealed the model performed much better at high prediction confidence. Our results indicate that the model is useful (when predictions are in high confidence) in endocrine disruption risk assessment of environmental chemicals though improvement by increasing number of training chemicals is needed.

[Development and Application of Catalytic Tyrosine Modification].

PubMed

Sato, Shinichi; Tsushima, Michihiko; Nakamura, Kosuke; Nakamura, Hiroyuki

2018-01-01

 The chemical labeling of proteins with synthetic probes is a key technique used in chemical biology, protein-based therapy, and material science. Much of the chemical labeling of native proteins, however, depends on the labeling of lysine and cysteine residues. While those methods have significantly contributed to native protein labeling, alternative methods that can modify different amino acid residues are still required. Herein we report the development of a novel methodology of tyrosine labeling, inspired by the luminol chemiluminescence reaction. Tyrosine residues are often exposed on a protein's surface and are thus expected to be good targets for protein functionalization. In our studies so far, we have found that 1) hemin oxidatively activates luminol derivatives as a catalyst, 2) N-methyl luminol derivative specifically forms a covalent bond with a tyrosine residue among the 20 kinds of natural amino acid residues, and 3) the efficiency of tyrosine labeling with N-methyl luminol derivative is markedly improved by using horseradish peroxidase (HRP) as a catalyst. We were able to use molecular oxygen as an oxidant under HRP/NADH conditions. By using these methods, the functionalization of purified proteins was carried out. Because N-methyl luminol derivative is an excellent protein labeling reagent that responds to the activation of peroxidase, this new method is expected to open doors to such biological applications as the signal amplification of HRP-conjugated antibodies and the detection of protein association in combination with peroxidase-tag technology.