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Sample records for benzaldehyde thiosemicarbazone derivatives

  1. Synthesis, Characterization, and In Vitro Cytotoxic Activities of Benzaldehyde Thiosemicarbazone Derivatives and Their Palladium (II) and Platinum (II) Complexes against Various Human Tumor Cell Lines

    PubMed Central

    Hernndeza, Wilfredo; Paz, Juan; Vaisberg, Abraham; Spodine, Evgenia; Richter, Rainer; Beyer, Lothar

    2008-01-01

    The palladium (II) bis-chelate Pd (L1?3)2 and platinum (II) tetranuclear Pt4(L4)4 complexes of benzaldehyde thiosemicarbazone derivatives have been synthesized, and characterized by elemental analysis and IR, FAB(+)-mass and NMR (1H, 13C) spectroscopy. The complex Pd(L2)2 [HL2 = m-CN-benzaldehyde thiosemicarbazone] shows a square-planar geometry with two deprotonated ligands (L) coordinated to PdII through the nitrogen and sulphur atoms in a transarrangement, while the complex Pt4(L4)4 [HL4 = 4-phenyl-1-benzaldehyde thiosemicarbazone] has a tetranuclear geometry with four tridentate ligands coordinated to four PtII ions through the carbon (aromatic ring), nitrogen, and sulphur atoms where the ligands are deprotonated at the NH group. The in vitro antitumor activity of the ligands and their complexes was determined against different human tumor cell lines, which revealed that the palladium (II) and platinum (II) complexes are more cytotoxic than their ligands with IC50 values at the range of 0.073.67 ?M. The tetranuclear complex Pt4(L4)4, with the phenyl group in the terminal amine of the ligand, showed higher antiproliferative activity (CI50 = 0.070.12 ?M) than the other tested palladium (II) complexes. PMID:19148285

  2. Benzaldehyde

    Integrated Risk Information System (IRIS)

    Benzaldehyde ; CASRN 100 - 52 - 7 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcinogenic Effe

  3. Hydrogen bonds and antiviral activity of benzaldehyde derivatives

    NASA Astrophysics Data System (ADS)

    Tolstorozhev, G. B.; Skornyakov, I. V.; Belkov, M. V.; Shadyro, O. I.; Brinkevich, S. D.; Samovich, S. N.

    2012-09-01

    We have obtained the Fourier transform IR spectra of solutions of benzaldehyde derivatives having different antiviral activities against a herpes virus. We observe a correlation between the presence of hydrogen bonds in the benzaldehyde molecules and the appearance of antiviral properties in the compounds. For compounds having antiviral activity, we have obtained spectral data suggesting the existence of hydrogen bonds of the type C=O???H-O and O-H???O in the molecules. When the hydrogen atom in the hydroxyl groups are replaced by a methyl group, no intramolecular hydrogen bonds are formed and the compounds lose their antiviral activity.

  4. The antimicrobial activity of lapachol and its thiosemicarbazone and semicarbazone derivatives

    PubMed Central

    Souza, Marina Azevêdo; Johann, Susana; Lima, Luciana Alves Rodrigues dos Santos; Campos, Fernanda Fraga; Mendes, Isolda Castro; Beraldo, Heloisa; de Souza-Fagundes, Elaine Maria; Cisalpino, Patrícia Silva; Rosa, Carlos Augusto; Alves, Tânia Maria de Almeida; de Sá, Nívea Pereira; Zani, Carlos Leomar

    2013-01-01

    Lapachol was chemically modified to obtain its thiosemicarbazone and semicarbazone derivatives. These compounds were tested for antimicrobial activity against several bacteria and fungi by the broth microdilution method. The thiosemicarbazone and semicarbazone derivatives of lapachol exhibited antimicrobial activity against the bacteria Enterococcus faecalis and Staphylococcus aureus with minimal inhibitory concentrations (MICs) of 0.05 and 0.10 µmol/mL, respectively. The thiosemicarbazone and semicarbazone derivatives were also active against the pathogenic yeast Cryptococcus gattii (MICs of 0.10 and 0.20 µmol/mL, respectively). In addition, the lapachol thiosemicarbazone derivative was active against 11 clinical isolates of Paracoccidioides brasiliensis, with MICs ranging from 0.01-0.10 µmol/mL. The lapachol-derived thiosemicarbazone was not cytotoxic to normal cells at the concentrations that were active against fungi and bacteria. We synthesised, for the first time, thiosemicarbazone and semicarbazone derivatives of lapachol. The MICs for the lapachol-derived thiosemicarbazone against S. aureus, E. faecalis, C. gattii and several isolates of P. brasiliensis indicated that this compound has the potential to be developed into novel drugs to treat infections caused these microbes. PMID:23778660

  5. Isatin based thiosemicarbazone derivatives as potential bioactive agents: Anti-oxidant and molecular docking studies

    NASA Astrophysics Data System (ADS)

    Haribabu, J.; Subhashree, G. R.; Saranya, S.; Gomathi, K.; Karvembu, R.; Gayathri, D.

    2016-04-01

    A new series of isatin based thiosemicarbazones has been synthesized from benzylisatin and unsubstituted/substituted thiosemicarbazides (1-5). The synthesized compounds were characterized by elemental analyses, and UV-Visible, FT-IR, 1H &13C NMR and mass spectroscopic techniques. Three dimensional molecular structure of three compounds (1, 3 and 4) was determined by single crystal X-ray crystallography. Anti-oxidant activity of the thiosemicarbazone derivatives showed their excellent scavenging effect against free radicals. In addition, all the compounds showed good anti-haemolytic activity. In silico molecular docking studies were performed to screen the anti-inflammatory and anti-tuberculosis properties of thiosemicarbazone derivatives.

  6. DNA binding, DNA cleavage, antioxidant and cytotoxicity studies on ruthenium(II) complexes of benzaldehyde 4-methyl-3-thiosemicarbazones

    NASA Astrophysics Data System (ADS)

    Sampath, Krishnan; Sathiyaraj, Subbaiyan; Jayabalakrishnan, Chinnasamy

    2013-03-01

    Four new ruthenium(II) complexes with N(4)-methyl thiosemicarbazone ligands, (E)-2-(2-chlorobenzylidene)-N-methylhydrazinecarbothioamide (HL1) and (E)-N-methyl-2-(2-nitrobenzylidene)hydrazinecarbothioamide (HL2), were prepared and fully characterized by various spectro-analytical techniques. The Schiff bases act as bidentate, monobasic chelating ligands with S and N as the donor sites and are preferably found in the thiol form in all the complexes studied. The molecular structure of HL1 and HL2 were determined by single crystal X-ray diffraction method. DNA binding of the compounds was investigated by absorption spectroscopy which indicated that the complexes bind to DNA via intercalation. The oxidative cleavage of the complexes with CT-DNA inferred that the effects of cleavage are dose dependent. Antioxidant studies of the ligands and complexes showed the significant antioxidant activity against DPPH radical. In addition, the in vitro cytotoxicity of the ligands and complexes against MCF-7 cell line was assayed which showed higher cytotoxic activity with the lower IC50 values indicating their efficiency in killing the cancer cells even at low concentrations.

  7. Intermolecular interaction of thiosemicarbazone derivatives to solvents and a potential Aedes aegypti target

    NASA Astrophysics Data System (ADS)

    da Silva, João Bosco P.; Hallwass, Fernando; da Silva, Aluizio G.; Moreira, Diogo Rodrigo; Ramos, Mozart N.; Espíndola, José Wanderlan P.; de Oliveira, Ana Daura T.; Brondani, Dalci José; Leite, Ana Cristina L.; Merz, Kenneth M.

    2015-08-01

    DFT calculations were used to access information about structure, energy and electronic properties of series of phenyl- and phenoxymethyl-(thio)semicarbazone derivatives with demonstrated activity against the larvae of Aedes aegypti in stage L4. The way as the thiosemicarbazone derivatives can interact with solvents like DMSO and water were analyzed from the comparison between calculated and experimental 1H NMR chemical shifts. The evidences of thiosemicarbazone derivatives making H-bond interaction to solvent have provide us insights on how they can interact with a potential A. aegypti's biological target, the Sterol Carrier Protein-2.

  8. Synthesis, molecular modeling, and biological evaluation of novel chiral thiosemicarbazone derivatives as potent anticancer agents.

    PubMed

    Taşdemir, Demet; Karaküçük-İyidoğan, Ayşegül; Ulaşli, Mustafa; Taşkin-Tok, Tuğba; Oruç-Emre, Emİne Elçİn; Bayram, Hasan

    2015-02-01

    A series of new chiral thiosemicarbazones derived from homochiral amines in both enantiomeric forms were synthesized and evaluated for their in vitro antiproliferative activity against A549 (human alveolar adenocarcinoma), MCF-7 (human breast adenocarcinoma), HeLa (human cervical adenocarcinoma), and HGC-27 (human stomach carcinoma) cell lines. Some of compounds showed inhibitory activities on the growth of cancer cell lines. Especially, compound exhibited the most potent activity (IC50 4.6 μM) against HGC-27 as compared with the reference compound, sindaxel (IC50 10.3 μM), and could be used as a lead compound to search new chiral thiosemicarbazone derivatives as antiproliferative agents. PMID:25399965

  9. Benzaldehyde, 2-hydroxybenzoyl hydrazone derivatives as inhibitors of the corrosion of aluminium in hydrochloric acid.

    PubMed

    Fouda, A S; Gouda, M M; El-Rahman, S I

    2000-05-01

    The effect of benzaldehyde, 2-hydroxybenzoyl hydrazone derivatives on the corrosion of aluminium in hydrochloric acid has been investigated using thermometric and polarization techniques. The inhibitive efficiency ranking of these compounds from both techniques was found to be: 2>3>1>4. The inhibitors acted as mixed-type inhibitors but the cathode is more polarized. The relative inhibitive efficiency of these compounds has been explained on the basis of structure of the inhibitors and their mode of interaction at the surface. Results show that these additives are adsorbed on an aluminium surface according to the Langmuir isotherm. Polarization measurements indicated that the rate of corrosion of aluminium rapidly increases with temperature over the range 30-55 degrees C both in the absence and in the presence of inhibitors. Some thermodynamic data of the adsorption process are calculated and discussed. PMID:10823698

  10. Biocidal polymers: synthesis and antimicrobial properties of benzaldehyde derivatives immobilized onto amine-terminated polyacrylonitrile

    PubMed Central

    2012-01-01

    Background The design and applications of antimicrobial polymers is a growing field. Antimicrobial polymers can help to solve the problems associated with the use of conventional antimicrobial agents. Polymers with active functional groups can act as a carrier system for antimicrobial agents. In our study, we aim to prepare and develop some antimicrobial polymers for biomedical applications and water treatment. Results The antimicrobial polymers based on polyacrylonitrile (PAN) were prepared. Functional groups were created onto polyacrylonitrile via amination using different types of diamines such as ethylenediamine (EDA) and hexamethylenediamine (HMDA) to yield amine-terminated polymers. Antimicrobial polymers were obtained by immobilization of benzaldehyde and its derivatives which include, 4-hydroxybenzaldehyde and 2,4-dihydroxybenzaldehyde onto amine-terminated polymers. The antimicrobial activity of the prepared polymers against different types of microorganisms including Gram-positive bacteria (Staphylococcus aureus), Gram-negative bacteria (Pseudomonas aeruginosa; Escherichia coli; and Salmonella typhi) as well as fungi (Aspergillus flavus, Aspergillus niger, Candida albicans, Cryptpcoccus neoformans) were explored by the cut plug method and viable cell counting methods. Conclusions Amine-terminated polyacrylonitrile were used as a novel polymeric carrier for benzaldehyde derivatives as antimicrobial agents. The prepared polymers can inhibit the growth of the microorganisms. The activity was varied according to the tested microorganism as well as the polymer microstructure. It was found that the activity increased with increasing the number phenolic hydroxyl group of the bioactive group. Finally, it is anticipated that the prepared antimicrobial polymers would be of great help in the field of biomedical applications and biological water treatment. PMID:23025798

  11. Mixed ligand ruthenium(III) complexes of benzaldehyde 4-methyl-3-thiosemicarbazones with triphenylphosphine/triphenylarsine co-ligands: Synthesis, DNA binding, DNA cleavage, antioxidative and cytotoxic activity

    NASA Astrophysics Data System (ADS)

    Sampath, K.; Sathiyaraj, S.; Raja, G.; Jayabalakrishnan, C.

    2013-08-01

    The new ruthenium(III) complexes with 4-methyl-3-thiosemicarbazone ligands, (E)-2-(2-chlorobenzylidene)-N-methylhydrazinecarbothioamide (HL1) and (E)-2-(2-nitrobenzylidene)-N-methylhydrazinecarbothioamide (HL2), were prepared and characterized by various physico-chemical and spectroscopic methods. The title compounds act as bidentate, monobasic chelating ligands with S and N as the donor sites and are preferably found in the thiol form in all the complexes studied. The molecular structure of HL1 and HL2 were determined by single crystal X-ray diffraction method. DNA binding of the ligands and complexes were investigated by absorption spectroscopy and IR spectroscopy. It reveals that the compounds bind to nitrogenous bases of DNA via intercalation. The oxidative cleavage of the complexes with CT-DNA inferred that the effects of cleavage are dose dependent. Antioxidant study of the ligands and complexes showed the significant antioxidant activity against DPPH radical. In addition, the in vitro cytotoxicity of the ligands and complexes against MCF-7 cell line was assayed which showed higher cytotoxic activity with the lower IC50 values indicating their efficiency in killing the cancer cells even at low concentrations.

  12. Evaluation of DNA-binding, DNA cleavage, antioxidant and cytotoxic activity of mononuclear ruthenium(II) carbonyl complexes of benzaldehyde 4-phenyl-3-thiosemicarbazones

    NASA Astrophysics Data System (ADS)

    Sampath, Krishnan; Sathiyaraj, Subbaiyan; Jayabalakrishnan, Chinnasamy

    2013-11-01

    Two 4-phenyl-3-thiosemicarbazone ligands, (E)-2-(2-chlorobenzylidene)-N-phenylhydrazinecarbothioamide (HL1) and (E)-2-(2-nitrobenzylidene)-N-phenylhydrazinecarbothioamide (HL2), and its ruthenium(II) complexes were synthesized and characterized by physico-chemical and spectroscopic methods. The Schiff bases act as bidentate, monobasic chelating ligands with S and N as the donor sites and are preferably found in the thiol form in all the complexes studied. The molecular structure of HL1 and HL2 were determined by single crystal X-ray diffraction method. DNA binding of the compounds was investigated by absorption spectroscopy which indicated that the compounds bind to DNA via intercalation. The oxidative cleavage of the complexes with CT-DNA inferred that the effects of cleavage are dose dependent. Antioxidant study of the ligands and complexes showed significant antioxidant activity against DPPH radical. In addition, the in vitro cytotoxicity of the ligands and complexes assayed against HeLa and MCF-7 cell lines showed higher cytotoxic activity with the lower IC50 values indicating their efficiency in killing the cancer cells even at low concentrations.

  13. Synthesis of isatin thiosemicarbazones derivatives: In vitro anti-cancer, DNA binding and cleavage activities

    NASA Astrophysics Data System (ADS)

    Ali, Amna Qasem; Teoh, Siang Guan; Salhin, Abdussalam; Eltayeb, Naser Eltaher; Khadeer Ahamed, Mohamed B.; Majid, A. M. S. Abdul

    New derivatives of thiosemicarbazone Schiff base with isatin moiety were synthesized L1-L6. The structures of these compounds were characterized based on the spectroscopic techniques. Compound L6 was further characterized by XRD single crystal. The interaction of these compounds with calf thymus (CT-DNA) exhibited high intrinsic binding constant (kb = 5.03-33.00 × 105 M-1) for L1-L3 and L5 and (6.14-9.47 × 104 M-1) for L4 and L6 which reflect intercalative activity of these compounds toward CT-DNA. This result was also confirmed by the viscosity data. The electrophoresis studies reveal the higher cleavage activity of L1-L3 than L4-L6. The in vitro anti-proliferative activity of these compounds against human colon cancer cell line (HCT 116) revealed that the synthesized compounds (L3, L6 and L2) exhibited good anticancer potency.

  14. Oxygenation of methylarenes to benzaldehyde derivatives by a polyoxometalate mediated electron transfer-oxygen transfer reaction in aqueous sulfuric Acid.

    PubMed

    Sarma, Bidyut Bikash; Efremenko, Irena; Neumann, Ronny

    2015-05-13

    The synthesis of benzaldehyde derivatives by oxygenation of methylarenes is of significant conceptual and practical interest because these compounds are important chemical intermediates whose synthesis is still carried out by nonsustainable methods with very low atom economy and formation of copious amounts of waste. Now an oxygenation reaction with a 100% theoretical atom economy using a polyoxometalate oxygen donor has been found. The product yield is typically above 95% with no "overoxidation" to benzoic acids; H2 is released by electrolysis, enabling additional reaction cycles. An electrocatalytic cycle is also feasible. This reaction is possible through the use of an aqueous sulfuric acid solvent, in an aqueous biphasic reaction mode that also allows simple catalyst recycling and recovery. The solvent plays a key role in the reaction mechanism by protonating the polyoxometalate thereby enabling the activation of the methylarenes by an electron transfer process. After additional proton transfer and oxygen transfer steps, benzylic alcohols are formed that further react by an electron transfer-proton transfer sequence forming benzaldehyde derivatives. PMID:25901934

  15. Synthesis and biological evaluation of new naphthalene substituted thiosemicarbazone derivatives as potent antifungal and anticancer agents.

    PubMed

    Alt?ntop, Mehlika Dilek; Atl?, zlem; Ilg?n, Sinem; Demirel, Rasime; zdemir, Ahmet; Kaplanc?kl?, Zafer As?m

    2016-01-27

    New thiosemicarbazone derivatives (1-10) were obtained via the reaction of 4-(naphthalen-1-yl)thiosemicarbazide with fluoro-substituted aromatic aldehydes. The synthesized compounds were evaluated for their invitro antifungal effects against pathogenic yeasts and molds using broth microdilution assay. Ames and umuC assays were carried out to determine the genotoxicity of the most effective antifungal derivatives. Furthermore, all compounds were evaluated for their cytotoxic effects on A549 human lung adenocarcinoma and NIH/3T3 mouse embryonic fibroblast cell lines using XTT test. Among these derivatives, 4-(naphthalen-1-yl)-1-(2,3-difluorobenzylidene)thiosemicarbazide (1) and 4-(naphthalen-1-yl)-1-(2,5-difluorobenzylidene)thiosemicarbazide (3) can be identified as the most promising antifungal derivatives due to their notable inhibitory effects on Candida species and no cytotoxicity against NIH/3T3 mouse embryonic fibroblast cell line. According to Ames and umuC assays, compounds 1 and 3 were classified as non-mutagenic compounds. On the other hand, 4-(naphthalen-1-yl)-1-(2,4-difluorobenzylidene)thiosemicarbazide (2) can be considered as the most promising anticancer agent against A549 cell line owing to its notable inhibitory effect on A549 cells with an IC50 value of 31.25?g/mL when compared with cisplatin (IC50=16.28?g/mL) and no cytotoxicity against NIH/3T3 cells. PMID:26706351

  16. Synthesis and characterization of some novel antimicrobial thiosemicarbazone O-carboxymethyl chitosan derivatives.

    PubMed

    Mohamed, Nadia A; Mohamed, Riham R; Seoudi, Rania S

    2014-02-01

    Three novel thiosemicarbazone O-carboxymethyl chitosan derivatives were obtained via a condensation reaction of thiosemicarbazide O-carboxymethyl chitosan with o-hydroxybenzaldehyde, p-methoxybenzaldehyde, and p- chlorobenzaldehyde respectively. Their structures were characterized by elemental analysis, FTIR, (13)C NMR and X-ray diffraction. The antimicrobial behaviors of the prepared derivatives against three types of bacteria Staphylococcus aureus (S. aureus, RCMBA 2004), Bacillus subtilis (B. subtilis, RCMBA 6005), and Escherichia coli (E. Coli, RCMBA 5003) and three crops-threatening pathogenic fungi Aspergillus fumigatus (A. fumigatus, RCMBA 06002), Geotrichum candidum (G. candidum, RCMB 05098), and Candida albicans (C. albicans, RCMB 05035) were investigated. The results indicated that the antibacterial and antifungal activities of the investigated derivatives are much higher than those of the parent O-carboxymethyl chitosan. They were more potent in case of Gram-positive bacteria than Gram-negative bacteria. The presence of electron withdrawing chlorine atom on the aryl moiety of the aldehyde portion improved greatly antimicrobial activity to be nearly equivalent to the used standard drugs. PMID:24211430

  17. Copper(II) complexes with 2-pyridineformamide-derived thiosemicarbazones: Spectral studies and toxicity against Artemia salina

    NASA Astrophysics Data System (ADS)

    Ferraz, Karina O.; Wardell, Solange M. S. V.; Wardell, James L.; Louro, Sonia R. W.; Beraldo, Heloisa

    2009-07-01

    The copper(II) complexes [Cu(H2Am4DH)Cl 2] ( 1), [Cu(H2Am4Me)Cl 2] ( 2), [Cu(H2Am4Et)Cl 2] ( 3) and [Cu(2Am4Ph)Cl] ( 4) with 2-pyridineformamide thiosemicarbazone (H2Am4DH) and its N(4)-methyl (H2Am4Me), N(4)-ethyl (H2Am4Et) and N(4)-phenyl (H2Am4Ph) derivatives were studied by means of infrared and EPR spectral techniques. The crystal structure of 4 was determined. The studied compounds proved to be toxic to Artemia salina, suggesting that they could present cytotoxic activity against solid tumors. Among the free thiosemicarbazones H2Am4Ph presented higher toxicity than all other compounds, which showed comparable effects. In the case of complexes 2 and 3 toxicity is probably attributable to the complex as an entity or to a synergistic effect involving the thiosemicarbazone and copper. H2Am4Ph and complexes 2 and 3 revealed to be the most promising compounds as potential antineoplasic agents.

  18. In vitro evaluation of the activity of thiosemicarbazone derivatives against mycotoxigenic fungi affecting cereals.

    PubMed

    Degola, Francesca; Morcia, Caterina; Bisceglie, Franco; Mussi, Francesca; Tumino, Giorgio; Ghizzoni, Roberta; Pelosi, Giorgio; Terzi, Valeria; Buschini, Annamaria; Restivo, Francesco Maria; Lodi, Tiziana

    2015-05-01

    With a steadily increasing world population, a more efficient system of food production is of paramount importance. One of the major causes of food spoilage is the presence of fungal pathogens and the production and accumulation of mycotoxins. In the present work we report a study on the activity of a series of functionalized thiosemicarbazones (namely cuminaldehyde, trans-cinnamaldehyde, quinoline-2-carboxyaldehyde, 5-fluoroisatin thiosemicarbazone and 5-fluoroisatin N(4)-methylthiosemicarbazone), as antifungal and anti-mycotoxin agents, against the two major genera of cereal mycotoxigenic fungi, i.e. Fusarium and Aspergillus. These thiosemicarbazones display different patterns of efficacy on fungal growth and on mycotoxin accumulation depending on the fungal species. Some of the molecules display a greater effect on mycotoxin synthesis than on fungal growth. PMID:25702884

  19. Gold-catalyzed annulations of 2-alkynyl benzaldehydes with vinyl ethers: synthesis of dihydronaphthalene, isochromene, and bicyclo[2.2.2]octane derivatives.

    PubMed

    Malhotra, Deepika; Liu, Le-Ping; Mashuta, Mark S; Hammond, G B

    2013-03-18

    With the suitable selection of a gold catalyst as well as the appropriate control of the reaction conditions, various new gold-catalyzed cyclizations of 2-alkynyl benzaldehyde with acyclic or cyclic vinyl ethers have been developed. Acetal-tethered dihydronaphthalene and isochromenes were obtained from the reactions of 2-alkynyl benzaldehydes with acyclic vinyl ethers under mild conditions. And, more interestingly, the gold-catalyzed reactions of 2-alkynyl benzaldehyde with a cyclic vinyl ether afforded the bicyclo[2.2.2]octane derivative involving two molecules of cyclic vinyl ethers. These products contain interesting substructures that have been found in many biologically active molecules and natural products. In addition, a gold-catalyzed homo-dimerization of 2-phenylethynyl benzaldehyde 1a was observed when the reaction was carried out in the absence of vinyl ether, affording a set of separable diastereomeric products. Plausible mechanisms for these transformations are discussed; a gold-containing benzopyrylium was regarded as the crucial intermediate by which a number of these new transformations took place. PMID:23362089

  20. Pestalols A-E, new alkenyl phenol and benzaldehyde derivatives from endophytic fungus Pestalotiopsis sp. AcBC2 isolated from the Chinese mangrove plant Aegiceras corniculatum.

    PubMed

    Sun, Jian-Fan; Lin, Xiuping; Zhou, Xue-Feng; Wan, Junting; Zhang, Tianyu; Yang, Bin; Yang, Xian-Wen; Tu, Zhengchao; Liu, Yonghong

    2014-06-01

    Five alkenyl phenol and benzaldehyde derivatives, pestalols A-E (1-5), as well as seven known compounds (6-12), were isolated from endophytic fungus Pestalotiopsis sp. AcBC2 derived from the Chinese mangrove plant Aegiceras corniculatum. Their structures were determined by spectroscopic analyses. Compounds 2 and 3 showed cytotoxicity against a panel of 10 tumor cell lines. Compounds 1-5, 8, 9, 11, and 12 showed inhibitory activities against Influenza A virus subtype (H3N2) and Swine Flu (H1N1) viruses. Compound 2 also showed inhibitory activity against tuberculosis. PMID:24690916

  1. Inhibitory effect of synthetic aromatic heterocycle thiosemicarbazone derivatives on mushroom tyrosinase: Insights from fluorescence, (1)H NMR titration and molecular docking studies.

    PubMed

    Xie, Juan; Dong, Huanhuan; Yu, Yanying; Cao, Shuwen

    2016-01-01

    Three structurally similar aromatic heterocyclic compounds 2-thiophenecarboxaldehyde (a), 2-furaldehyde (b), 2-pyrrolecarboxaldehyde (c) were chosen and a series of their thiosemicarbazone derivatives(1a-3a, 1b-3b and 1c-3c) were synthesized to evaluate their biological activities as mushroom tyrosinase inhibitors. The inhibitory effects of these compounds on tyrosinase were investigated by using spectrofluorimetry, (1)H NMR titration and molecular docking techniques. From the results of fluorescence spectrum and (1)H NMR titration, it was found that forming complexes between the sulfur atom from thiourea and copper ion of enzyme center may play a key role for inhibition activity. Moreover, investigation of (1)H NMR spectra further revealed that formation of hydrogen bond between inhibitor and enzyme may be helpful to above complexes formation. The results were well coincident with the suggestion of molecular docking and obviously showed that 2-thiophone N(4)-thiosemicarbazone (1a), 2-furfuran N(4)-thiosemicarbazone (1b) and 2-pyrrole N(4)-thiosemicarbazone (1c) are potential inhibitors which deserves further investigation. PMID:26213029

  2. Synthesis and evaluation of naphthalene-based thiosemicarbazone derivatives as new anticancer agents against LNCaP prostate cancer cells.

    PubMed

    Altintop, Mehlika Dilek; Sever, Belgin; Özdemir, Ahmet; Kuş, Gökhan; Oztopcu-Vatan, Pinar; Kabadere, Selda; Kaplancikli, Zafer Asim

    2016-06-01

    Fourteen new naphthalene-based thiosemicarbazone derivatives were designed as anticancer agents against LNCaP human prostate cancer cells and synthesized. MTT assay indicated that compounds 6, 8 and 11 exhibited inhibitory effect on LNCaP cells. Among these compounds, 4-(naphthalen-1-yl)-1-[1-(4-hydroxyphenyl)ethylidene)thiosemicarbazide (6), which caused more than 50% death on LNCaP cells, was chosen for flow cytometric analysis of apoptosis. Flow cytometric analysis pointed out that compound 6 also showed apoptotic effect on LNCaP cells. Compound 6 can be considered as a promising anticancer agent against LNCaP cells owing to its potent cytotoxic activity and apoptotic effect. PMID:25826149

  3. Inhibition of Bovine Viral Diarrhea Virus RNA Synthesis by Thiosemicarbazone Derived from 5,6-Dimethoxy-1-Indanone?

    PubMed Central

    Castro, Eliana F.; Fabian, Lucas E.; Caputto, Mara E.; Gagey, Dolores; Finkielsztein, Liliana M.; Moltrasio, Graciela Y.; Moglioni, Albertina G.; Campos, Rodolfo H.; Cavallaro, Luca V.

    2011-01-01

    In the present work, we described the activity of the thiosemicarbazone derived from 5,6-dimethoxy-1-indanone (TSC), which we previously characterized as a new compound that inhibits bovine viral diarrhea virus (BVDV) infection. We showed that TSC acts at a point of time that coincides with the onset of viral RNA synthesis and that it inhibits the activity of BVDV replication complexes (RCs). Moreover, we have selected five BVDV mutants that turned out to be highly resistant to TSC but still susceptible to ribavirin (RBV). Four of these resistant mutants carried an N264D mutation in the viral RNA-dependent RNA polymerase (RdRp). The remaining mutant showed an A392E mutation within the same protein. Some of these mutants replicated slower than the wild-type (wt) virus in the absence of TSC, whereas others showed a partial reversion to the wt phenotype over several passages in the absence of the compound. The docking of TSC in the crystal structure of the BVDV RdRp revealed a close contact between the indane ring of the compound and several residues within the fingers domain of the enzyme, some hydrophobic contacts, and hydrogen bonds with the thiosemicarbazone group. Finally, in the mutated RdRp from resistant BVDV, these interactions with TSC could not be achieved. Interestingly, TSC inhibited BVDV replication in cell culture synergistically with RBV. In conclusion, TSC emerges as a new nonnucleoside inhibitor of BVDV RdRp that is synergistic with RBV, a feature that turns it into a potential compound to be evaluated against hepatitis C virus (HCV). PMID:21430053

  4. Pterostilbene carboxaldehyde thiosemicarbazone, a resveratrol derivative inhibits 17β-Estradiol induced cell migration and proliferation in HUVECs.

    PubMed

    Nikhil, Kumar; Sharan, Shruti; Wishard, Rohan; Palla, Srinivasa Rao; Krishna Peddinti, Rama; Roy, Partha

    2016-04-01

    Angiogenesis plays important roles in tumor growth and metastasis, thus development of a novel angiogenesis inhibitor is essential for the improvement of therapeutics against cancer. Thrombospondins-1 (TSP-1) is a potent endogenous inhibitor of angiogenesis that acts through direct effects on endothelial cell migration, proliferation, survival, and activating apoptotic pathways. TSP-1 has been shown to disrupt estrogen-induced endothelial cell proliferation and migration. Here we investigated the potential of pterostilbene carboxaldehyde thiosemicarbazone (PTERC-T), a novel resveratrol (RESV) derivative, to inhibit angiogenesis induced by female sex steroids, particularly 17β-Estradiol (E2), on Human umbilical vein endothelial cells (HUVECs) and to elucidate the involvement of TSP-1 in PTERC-T action. Our results showed that PTERC-T significantly inhibited 17β-E2-stimulated proliferation of HUVECs and induced apoptosis as determined by annexin V/propidium iodide staining and cleaved caspase-3 expression. Furthermore, PTERC-T also inhibited endothelial cell migration, and invasion in chick chorioallantoic membrane (CAM) assay. In contrast, RESV failed to inhibit 17β-E2 induced HUVECs proliferation and invasion at similar dose. PTERC-T was also found to increase TSP-1 protein expression levels in a dose-dependent manner which, however, was counteracted by co-incubation with p38MAPK or JNK inhibitors, suggesting involvement of these pathways in PTERC-T action. These results suggest that the inhibitory effect of PTERC-T on 17β-E2 induced angiogenesis is associated, at least in part, with its induction of endothelial cell apoptosis and inhibition of cell migration through targeting TSP-1. Thus, PTERC-T could be considered as a potential lead compound for developing a class of new drugs targeting angiogenesis-related diseases. PMID:26850466

  5. 2,4-dihydroxy benzaldehyde derived Schiff bases as small molecule Hsp90 inhibitors: rational identification of a new anticancer lead.

    PubMed

    Dutta Gupta, Sayan; Revathi, B; Mazaira, Gisela I; Galigniana, Mario D; Subrahmanyam, C V S; Gowrishankar, N L; Raghavendra, N M

    2015-04-01

    Hsp90 is a molecular chaperone that heals diverse array of biomolecules ranging from multiple oncogenic proteins to the ones responsible for development of resistance to chemotherapeutic agents. Moreover they are over-expressed in cancer cells as a complex with co-chaperones and under-expressed in normal cells as a single free entity. Hence inhibitors of Hsp90 will be more effective and selective in destroying cancer cells with minimum chances of acquiring resistance to them. In continuation of our goal to rationally develop effective small molecule azomethines against Hsp90, we designed few more compounds belonging to the class of 2,4-dihydroxy benzaldehyde derived imines (1-13) with our validated docking protocol. The molecules exhibiting good docking score were synthesized and their structures were confirmed by IR, (1)H NMR and mass spectral analysis. Subsequently, they were evaluated for their potential to suppress Hsp90 ATPase activity by Malachite green assay. The antiproliferative effect of the molecules were examined on PC3 prostate cancer cell lines by adopting 3-(4,5-dimethythiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay methodology. Finally, schiff base 13 emerged as the lead molecule for future design and development of Hsp90 inhibitors as anticancer agents. PMID:25727264

  6. Synthesis, DNA Binding, and Antiproliferative Activity of Novel Acridine-Thiosemicarbazone Derivatives

    PubMed Central

    de Almeida, Sinara Mônica Vitalino; Lafayette, Elizabeth Almeida; Gomes da Silva, Lúcia Patrícia Bezerra; Amorim, Cézar Augusto da Cruz; de Oliveira, Tiago Bento; Gois Ruiz, Ana Lucia Tasca; de Carvalho, João Ernesto; de Moura, Ricardo Olímpio; Beltrão, Eduardo Isidoro Carneiro; de Lima, Maria do Carmo Alves; de Carvalho Júnior, Luiz Bezerra

    2015-01-01

    In this work, the acridine nucleus was used as a lead-compound for structural modification by adding different substituted thiosemicarbazide moieties. Eight new (Z)-2-(acridin-9-ylmethylene)-N-phenylhydrazinecarbothioamide derivatives (3a–h) were synthesized, their antiproliferative activities were evaluated, and DNA binding properties were performed with calf thymus DNA (ctDNA) by electronic absorption and fluorescence spectroscopies. Both hyperchromic and hypochromic effects, as well as red or blue shifts were demonstrated by addition of ctDNA to the derivatives. The calculated binding constants ranged from 1.74 × 104 to 1.0 × 106 M−1 and quenching constants from −0.2 × 104 to 2.18 × 104 M−1 indicating high affinity to ctDNA base pairs. The most efficient compound in binding to ctDNA in vitro was (Z)-2-(acridin-9-ylmethylene)-N-(4-chlorophenyl) hydrazinecarbothioamide (3f), while the most active compound in antiproliferative assay was (Z)-2-(acridin-9-ylmethylene)-N-phenylhydrazinecarbothioamide (3a). There was no correlation between DNA-binding and in vitro antiproliferative activity, but the results suggest that DNA binding can be involved in the biological activity mechanism. This study may guide the choice of the size and shape of the intercalating part of the ligand and the strategic selection of substituents that increase DNA-binding or antiproliferative properties. PMID:26068233

  7. Synthesis, DNA Binding, and Antiproliferative Activity of Novel Acridine-Thiosemicarbazone Derivatives.

    PubMed

    de Almeida, Sinara Mnica Vitalino; Lafayette, Elizabeth Almeida; da Silva, Lcia Patrcia Bezerra Gomes; Amorim, Czar Augusto da Cruz; de Oliveira, Tiago Bento; Ruiz, Ana Lucia Tasca Gois; de Carvalho, Joo Ernesto; de Moura, Ricardo Olmpio; Beltro, Eduardo Isidoro Carneiro; de Lima, Maria do Carmo Alves; de Carvalho Jnior, Luiz Bezerra

    2015-01-01

    In this work, the acridine nucleus was used as a lead-compound for structural modification by adding different substituted thiosemicarbazide moieties. Eight new (Z)-2-(acridin-9-ylmethylene)-N-phenylhydrazinecarbothioamide derivatives (3a-h) were synthesized, their antiproliferative activities were evaluated, and DNA binding properties were performed with calf thymus DNA (ctDNA) by electronic absorption and fluorescence spectroscopies. Both hyperchromic and hypochromic effects, as well as red or blue shifts were demonstrated by addition of ctDNA to the derivatives. The calculated binding constants ranged from 1.74 10(4) to 1.0 10(6) M(-1) and quenching constants from -0.2 10(4) to 2.18 10(4) M(-1) indicating high affinity to ctDNA base pairs. The most efficient compound in binding to ctDNA in vitro was (Z)-2-(acridin-9-ylmethylene)-N- (4-chlorophenyl) hydrazinecarbothioamide (3f), while the most active compound in antiproliferative assay was (Z)-2-(acridin-9-ylmethylene)-N-phenylhydrazinecarbothioamide (3a). There was no correlation between DNA-binding and in vitro antiproliferative activity, but the results suggest that DNA binding can be involved in the biological activity mechanism. This study may guide the choice of the size and shape of the intercalating part of the ligand and the strategic selection of substituents that increase DNA-binding or antiproliferative properties. PMID:26068233

  8. Synthesis and antituberculosis activity of indole-pyridine derived hydrazides, hydrazide-hydrazones, and thiosemicarbazones.

    PubMed

    Velezheva, Valeriya; Brennan, Patrick; Ivanov, Pavel; Kornienko, Albert; Lyubimov, Sergey; Kazarian, Konstantin; Nikonenko, Boris; Majorov, Konstantin; Apt, Alexander

    2016-02-01

    We describe the design, synthesis, and in vitro antimycobacterial activity of a series of novel simple hybrid hydrazides and hydrazide-hydrazones combining indole and pyridine nuclei. The compounds are derivatives of 1-acetylindoxyl or substituted indole-3-carboxaldehydes tethered via a hydrazine group by simple CN or double CN bonds with 3- and 4-pyridines, 1-oxide 3- and 4-pyridine carbohydrazides. The most active of 15 compounds showed MICs values against an INH-sensitive strain of Mycobacterium tuberculosis H37Rv equal to that of INH (0.05-2μg/mL). Five compounds demonstrated appreciable activity against the INH-resistant M. tuberculosis CN-40 clinical isolate (MICs: 2-5μg/mL), providing justification for further in vivo studies. PMID:26725953

  9. 3,4-Dihydroxybenzaldehyde thiosemicarbazone

    PubMed Central

    Tan, Kong Wai; Farina, Yang; Ng, Chew Hee; Maah, Mohd Jamil; Ng, Seik Weng

    2008-01-01

    The asymmetric unit of the title compound, C8H9N3O2S, contains three independent molecules which are stacked approximately over each other. In the crystal structure, centrosymmetric pairs of molecules are formed through intermolecular hydroxyhydroxy OH?O and hydroxysulfur OH?S hydrogen bonds which are, in turn, linked into a two-dimensional network by NH?O(hydroxy) hydrogen bonds. PMID:21202591

  10. Spectral studies on Co(II), Ni(II) and Cu(II) complexes with thiosemicarbazone (L1) and semicarbazone (L2) derived from 2-acetyl furan.

    PubMed

    Chandra, Sulekh; Kumar, Anil

    2007-04-01

    Co(II), Ni(II) and Cu(II) complexes are synthesized with thiosemicarbazone (L1) and semicarbazone (L2) derived from 2-acetyl furan. These complexes are characterized by elemental analysis, molar conductance, magnetic susceptibility measurements, mass, IR, electronic and EPR spectral studies. The molar conductance measurements of the complexes in DMSO correspond to non-electrolytic nature except Ni(L)2(NO3)2, which is 1:2 electrolyte. All the complexes are of high-spin type. On the basis of spectral studies an octahedral geometry may be assigned for Co(II) and Ni(II) complexes except nitrato complexes of Ni(II) which is of tetrahedral geometry, whereas tetragonal geometry for Cu(II) complexes. PMID:16919999

  11. Synthesis, spectral and antimicrobial activity of Zn(II) complexes with Schiff bases derived from 2-hydrazino-5-[substituted phenyl]-1,3,4-thiadiazole and benzaldehyde/2-hydroxyacetophenone/indoline-2,3-dione

    NASA Astrophysics Data System (ADS)

    Singh, Ajay K.; Pandey, O. P.; Sengupta, S. K.

    2013-09-01

    Zn(II) complexes have been synthesized by reacting zinc acetate with Schiff bases derived from 2-hydrazino-5-[substituted phenyl]-1,3,4-thiadiazole and 2-hydroxyacetophenone/benzaldehyde/indoline-2,3-dione. All these complexes are soluble in DMF and DMSO; low molar conductance values indicate that they are non electrolytes. Elemental analyses suggest that the complexes have 1:2 metal to ligands stoichiometry of the types [ZnL2(H2O)2](L = monoanionic Schiff bases derived from 2-hydrazino-5-[substituted phenyl]-1,3,4-thiadiazole and 2-hydroxyacetophenone/indoline-2,3-dione) [ZnL2‧(OOCCH3)2(H2O)2](L‧ = neutral Schiff bases derived from 2-hydrazino-5-[substituted phenyl]-1,3,4-thiadiazole and benzaldehyde), and they were characterized by IR, 1H NMR, and 13C NMR. Particle sizes of synthesized compounds were measured with dynamic light scattering (DLS) analyser which indicates that particle diameter are of the range ca. 100-200 nm. All these Schiff bases and their complexes have also been screened for their antibacterial (Bacillus subtilis (B. subtilis), Escherichia coli (E. coli) and antifungal activities (Colletotrichum falcatum (C. falcatum), Aspergillus niger (A. niger), Fusarium oxysporium (F. oxysporium) Curvularia pallescence (C. pallescence). The antimicrobial activities have shown that upon complexation the activity increases.

  12. Thiosemicarbazone p-Substituted Acetophenone Derivatives Promote the Loss of Mitochondrial Δψ, GSH Depletion, and Death in K562 Cells

    PubMed Central

    Pessoto, Felipe S.; Yokomizo, Cesar H.; Prieto, Tatiana; Fernandes, Cleverton S.; Silva, Alan P.; Kaiser, Carlos R.; Basso, Ernani A.; Nantes, Iseli L.

    2015-01-01

    A series of thiosemicarbazone (TSC) p-substituted acetophenone derivatives were synthesized and chemically characterized. The p-substituents appended to the phenyl group of the TSC structures were hydrogen, fluor, chlorine, methyl, and nitro, producing compounds named TSC-H, TSC-F, TSC-Cl, TSC-Me, and TSC-NO2, respectively. The TSC compounds were evaluated for their capacity to induce mitochondrial permeability, to deplete mitochondrial thiol content, and to promote cell death in the K562 cell lineage using flow cytometry and fluorescence microscopy. TSC-H, TSC-F, and TSC-Cl exhibited a bell-shaped dose-response curve for the induction of apoptosis in K562 cells due to the change from apoptosis to necrosis as the principal mechanism of cell death at the highest tested doses. TSC-Me and TSC-NO2 exhibited a typical dose-response profile, with a half maximal effective concentration of approximately 10 µM for cell death. Cell death was also evaluated using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay, which revealed lower toxicity of these compounds for peripheral blood mononuclear cells than for K562 cells. The possible mechanisms leading to cell death are discussed based on the observed effects of the new TSC compounds on the cellular thiol content and on mitochondrial bioenergetics. PMID:26075034

  13. Benzaldehyde-functionalized Polymer Vesicles

    PubMed Central

    Sun, Guorong; Fang, Huafeng; Cheng, Chong; Lu, Peng; Zhang, Ke; Walker, Amy V.; Taylor, John-Stephen A.; Wooley, Karen L.

    2009-01-01

    Polymer vesicles with diameters of ca. 100-600 nm and bearing benzaldehyde functionalities within the vesicular walls were constructed through self assembly of an amphiphilic block copolymer PEO45-b-PVBA26 in water. The reactivity of the benzaldehyde functionalities was verified by crosslinking the polymersomes, and also by a one-pot crosslinking and functionalization approach to further render the vesicles fluorescent, each via reductive amination. In vitro studies found these labelled nanostructures to undergo cell association. PMID:19309173

  14. Spectrophotometric, voltammetric and cytotoxicity studies of 2-hydroxy-5-methoxyacetophenone thiosemicarbazone and its N(4)-substituted derivatives: A combined experimental-computational study

    NASA Astrophysics Data System (ADS)

    Akgemci, Emine Guler; Saf, Ahmet Ozgur; Tasdemir, Halil Ugur; Trkkan, Ercan; Bingol, Haluk; Turan, Suna Ozbas; Akkiprik, Mustafa

    2015-02-01

    In this study, 2-hydroxy-5-methoxyacetophenone thiosemicarbazone (HMAT) and its novel N(4) substituted derivatives were synthesized and characterized by different techniques. The optical band gap of the compounds and the energy of HOMO were experimentally examined by UV-vis spectra and cyclic voltammetry measurements, respectively. Furthermore, the conformational spaces of the compounds were scanned with molecular mechanics method. The geometry optimization, HOMO and LUMO energies, the energy gap of the HOMO-LUMO, dipole moment of the compounds were theoretically calculated by the density functional theory B3LYP/6-311++G(d,p) level. The minimal electronic excitation energy and maximum wavelength calculations of the compounds were also performed by TD-DFT//B3LYP/6-311++G(d,p) level of theory. Theoretically calculated values were compared with the related experimental values. The combined results exhibit that all compounds have good electron-donor properties which affect anti-proliferative activity. The cytotoxic effects of the compounds were also evaluated against HeLa (cervical carcinoma), MCF-7 (breast carcinoma) and PC-3 (prostatic carcinoma) cell lines using the standard MTT assay. All tested compounds showed antiproliferative effect having IC50 values in different range. In comparison with that of HMAT, it was obtained that while ethyl group on 4(N)-substituted position decreased in potent anti-proliferative effect, the phenyl group on the position increased in anti-proliferative effect for the tested cancer cell line. Considering the molecular energy parameters, the cytotoxicity activities of the compounds were discussed.

  15. Inhibitory Effects of Benzaldehyde Derivatives from the Marine Fungus Eurotium sp. SF-5989 on Inflammatory Mediators via the Induction of Heme Oxygenase-1 in Lipopolysaccharide-Stimulated RAW264.7 Macrophages

    PubMed Central

    Kim, Kyoung-Su; Cui, Xiang; Lee, Dong-Sung; Ko, Wonmin; Sohn, Jae Hak; Yim, Joung Han; An, Ren-Bo; Kim, Youn-Chul; Oh, Hyuncheol

    2014-01-01

    Two benzaldehyde derivatives, flavoglaucin (1) and isotetrahydro-auroglaucin (2), were isolated from the marine fungus Eurotium sp. SF-5989 through bioassay- and 1H NMR-guided investigation. In this study, we evaluated the anti-inflammatory effects of these compounds in lipopolysaccharide (LPS)-stimulated RAW264.7 macrophages. We demonstrated that compounds 1 and 2 markedly inhibited LPS-induced nitric oxide (NO) and prostaglandin E2 (PGE2) production by suppressing inducible nitric oxide synthase (iNOS) and cyclooxygenase-2 (COX-2) protein expression without affecting cell viability. We also demonstrated that the compounds reduced the secretion of pro-inflammatory cytokines such as tumor necrosis factor-? (TNF-?), interleukin-1? (IL-1?) and interleukin-6 (IL-6). Furthermore, compounds 1 and 2 inhibited LPS-induced nuclear factor-?B (NF-?B) activation by suppressing phosphorylation of IkappaB (I?B). These results indicated that the anti-inflammatory effects of these benzaldehyde derivatives in LPS-stimulated RAW264.7 macrophages were due to the inactivation of the NF-?B pathway. In addition, compounds 1 and 2 induced heme oxygenase-1 (HO-1) expression through the nuclear transcription factor-E2related factor 2 (Nrf2) translocation. The inhibitory effects of compounds 1 and 2 on the production of pro-inflammatory mediators and on NF-?B binding activity were reversed by HO-1 inhibitor tin protoporphyrin (SnPP). Thus, the anti-inflammatory effects of compounds 1 and 2 also correlated with their ability of inducing HO-1 expression. PMID:25535073

  16. Enhanced benzaldehyde formation by a monokaryotic strain of Pycnoporus cinnabarinus using a selective solid adsorbent in the culture medium.

    PubMed

    Lomascolo, A; Lesage-Meessen, L; Labat, M; Navarro, D; Delattre, M; Asther, M

    1999-08-01

    A monokaryotic strain of the white-rot fungus Pycnoporus cinnabarinus was shown to produce, in a 2-L bioreactor culture, 100 mg.L-1 benzaldehyde (bitter almond aroma) from L-phenylalanine with a productivity of 33 mg.L-1.day-1. The addition of HP20 resin, a styrene divinylbenzene copolymer highly selective for benzaldehyde, enabled an eightfold increase in the production of benzaldehyde and a twofold increase in productivity. In the presence of HP20 resin, the production of 790 mg.L-1 benzaldehyde was concomitant with the synthesis of cinnamic acid derivatives of high organoleptic notes such as cinnamaldehyde, cinnamyl alcohol, and methyl cinnamate. PMID:10528397

  17. The Kinetic Behavior of Benzaldehyde under Hydrothermal Conditions

    NASA Astrophysics Data System (ADS)

    Fecteau, K.; Gould, I.; Hartnett, H. E.; Williams, L. B.; Shock, E.

    2013-12-01

    Aldehydes represent an intermediate redox state between alcohols and carboxylic acids and are likely intermediates in the transformation of organic compounds in natural systems. We have conducted kinetic studies of a model aldehyde, benzaldehyde, in high-temperature water (250-350 C, saturation pressure) in clear fused quartz (CFQ) autoclaves. Under these conditions, benzaldehyde is observed to undergo a disproportionation reaction to benzyl alcohol and benzoic acid reminiscent of the base-catalyzed Cannizzaro reaction known to occur at cooler temperatures. Benzene is also produced via decarbonylation of the aldehyde. We have obtained pseudo second-order rate constants for the decomposition of benzaldehyde at 250, 300, and 350 C. Rates derived via repeated heating phases and subsequent quantitative 13C-NMR spectroscopy of a single NMR-compatible CFQ tube containing isotopically labeled benzaldehyde are consistent with those obtained by analysis of product suites from individual timed experiments via gas chromatography. Arrhenius parameters for these rate constants are consistent with published values for the reaction under supercritical conditions from one study (Tsao et al. 1992) yet the pre-exponential factor is approximately 7 orders of magnitude smaller than that derived from another study (Ikushima et al. 2001). Moreover, fitting our rate constants with the Eyring equation yields an entropy of activation (?S) of -26.6 kcal mol-1 K-1, which is consistent for a bimolecular transition state at the rate-limiting step. In contrast, the rates of Ikushima et al. yield a positive value of ?S, which is inconsistent with the putative mechanism for the reaction. The linear Arrhenius behavior of the decomposition of benzaldehyde from high-temperature liquid to supercritical conditions demonstrates the potential for extrapolating experimentally derived rates of reactions for organic functional group transformations to conditions where diagenesis, alteration, metamorphism, and other hydrothermal processes of interest occur in natural systems. References Ikushima, Y., K. Hatakeda, O. Sato, T. Yokoyama, and M. Arai. 2001. Structure and base catalysis of supercritical water in the noncatalytic benzaldehyde disproportionation using water at high temperatures and pressures. Angewandte Chemie, 40, 210-213. Tsao, C.C., Y. Zhou, X. Liu, and T.J. Houser. 1992. Reactions of supercritical water with benzaldehyde, benzylidenebenzylamine, benzyl alcohol, and benzoic acid. The Journal of Supercritical Fluids, 5, 107-113.

  18. Electronic, epr and magnetic studies of Co(II), Ni(II) and Cu(II) complexes with thiosemicarbazone (L1) and semicarbazone (L2) derived from pyrole-2-carboxyaldehyde.

    PubMed

    Chandra, Sulekh; Kumar, Anil

    2007-07-01

    Co(II), Ni(II) and Cu(II) complexes are synthesized with thiosemicarbazone (L(1)) and semicarbazone (L(2)) derived from pyrole-2-carboxyaldehyde. These complexes are characterized by elemental analysis, molar conductance, magnetic susceptibility measurements, mass, IR, electronic and EPR spectral studies . The molar conductance measurements of the complexes in DMSO correspond to non-electrolytic nature except Co(L1)2(NO3)2 and Ni(L1)2(NO3)2 complexes which are 1:2 electrolytes. All the complexes are of high-spin type. On the basis of spectral studies an octahedral geometry may be assigned for Co(II) and Ni(II) complexes except Co(L1)2(NO3)2 and Ni(L1)2(NO3)2 which are of tetrahedral geometry. A tetragonal geometry may be suggested for Cu(II) complexes. PMID:16997618

  19. The structure-activity relationships of the antiviral chemotherapeutic activity of isatin ?-thiosemicarbazone

    PubMed Central

    Bauer, D. J.; Sadler, P. W.

    1960-01-01

    As part of an investigation devoted to the development of new antiviral agents a compound of established antiviral activity has been subjected to systematic structural modification. The structure-activity data so obtained have been used in the design of new compounds, some of which are described. The compound chosen was isatin ?-thiosemicarbazone, which has high activity against neurovaccinia infection in mice, and a 4-point parallel-line assay of in vivo chemotherapeutic activity has been developed, which has enabled the activity of the derivatives to be determined against isatin ?-thiosemicarbazone as a standard. The overall dimensions of the isatin ?-thiosemicarbazone molecule appear to be nearly maximal for the retention of high activity, as all substituents in the aromatic ring decrease the activity irrespective of their nature or position. The projection of the -CS.NH2 group in relation to the ring nitrogen was found to be critical, as the ?-thiosemicarbazone was inactive. A number of modifications of the side-chain were investigated:all led to reduction or loss of antiviral activity. The antiviral activity showed a positive correlation with chloroform solubility over a considerable range. The most active compound encountered was 1-ethylisatin ?-thiosemicarbazone, with an activity of 286 (isatin ?-thiosemicarbazone?100). Isatin ?-thiosemicarbazone showed no activity against 15 other viruses, and 20 related compounds showed on activity against ectromelia. PMID:13797622

  20. Synthesis and Characterization of New Palladium(II) Thiosemicarbazone Complexes and Their Cytotoxic Activity against Various Human Tumor Cell Lines.

    PubMed

    Hernández, Wilfredo; Paz, Juan; Carrasco, Fernando; Vaisberg, Abraham; Spodine, Evgenia; Manzur, Jorge; Hennig, Lothar; Sieler, Joachim; Blaurock, Steffen; Beyer, Lothar

    2013-01-01

    The palladium(II) bis-chelate complexes of the type [Pd(TSC(1-5))2] (6-10), with their corresponding ligands 4-phenyl-1-(acetone)-thiosemicarbazone, HTSC(1) (1), 4-phenyl-1-(2'-chloro-benzaldehyde)-thiosemicarbazone, HTSC(2) (2), 4-phenyl-1-(3'-hydroxy-benzaldehyde)-thiosemicarbazone, HTSC(3) (3), 4-phenyl-1-(2'-naphthaldehyde)-thiosemicarbazone, HTSC(4) (4), and 4-phenyl-1-(1'-nitro-2'-naphthaldehyde)-thiosemicarbazone, HTSC(5) (5), were synthesized and characterized by elemental analysis and spectroscopic techniques (IR and (1)H- and (13)C-NMR). The molecular structure of HTSC(3), HTSC(4), and [Pd(TSC(1))2] (6) have been determined by single crystal X-ray crystallography. Complex 6 shows a square planar geometry with two deprotonated ligands coordinated to Pd(II) through the azomethine nitrogen and thione sulfur atoms in a cis arrangement. The in vitro cytotoxic activity measurements indicate that the palladium(II) complexes (IC50 = 0.01-9.87 μM) exhibited higher antiproliferative activity than their free ligands (IC50 = 23.48-70.86 and >250 μM) against different types of human tumor cell lines. Among all the studied palladium(II) complexes, the [Pd(TSC(3))2] (8) complex exhibited high antitumor activity on the DU145 prostate carcinoma and K562 chronic myelogenous leukemia cells, with low values of the inhibitory concentration (0.01 and 0.02 μM, resp.). PMID:24391528

  1. Synthesis and Characterization of New Palladium(II) Thiosemicarbazone Complexes and Their Cytotoxic Activity against Various Human Tumor Cell Lines

    PubMed Central

    Hernández, Wilfredo; Paz, Juan; Carrasco, Fernando; Spodine, Evgenia; Manzur, Jorge; Sieler, Joachim; Blaurock, Steffen; Beyer, Lothar

    2013-01-01

    The palladium(II) bis-chelate complexes of the type [Pd(TSC1-5)2] (6–10), with their corresponding ligands 4-phenyl-1-(acetone)-thiosemicarbazone, HTSC1 (1), 4-phenyl-1-(2′-chloro-benzaldehyde)-thiosemicarbazone, HTSC2 (2), 4-phenyl-1-(3′-hydroxy-benzaldehyde)-thiosemicarbazone, HTSC3 (3), 4-phenyl-1-(2′-naphthaldehyde)-thiosemicarbazone, HTSC4 (4), and 4-phenyl-1-(1′-nitro-2′-naphthaldehyde)-thiosemicarbazone, HTSC5 (5), were synthesized and characterized by elemental analysis and spectroscopic techniques (IR and 1H- and 13C-NMR). The molecular structure of HTSC3, HTSC4, and [Pd(TSC1)2] (6) have been determined by single crystal X-ray crystallography. Complex 6 shows a square planar geometry with two deprotonated ligands coordinated to PdII through the azomethine nitrogen and thione sulfur atoms in a cis arrangement. The in vitro cytotoxic activity measurements indicate that the palladium(II) complexes (IC50 = 0.01–9.87 μM) exhibited higher antiproliferative activity than their free ligands (IC50 = 23.48–70.86 and >250 μM) against different types of human tumor cell lines. Among all the studied palladium(II) complexes, the [Pd(TSC3)2] (8) complex exhibited high antitumor activity on the DU145 prostate carcinoma and K562 chronic myelogenous leukemia cells, with low values of the inhibitory concentration (0.01 and 0.02 μM, resp.). PMID:24391528

  2. Synthesis, Spectral, and Biological Properties of Copper(II) Complexes of Thiosemicarbazones of Schiff Bases Derived from 4-Aminoantipyrine and Aromatic Aldehydes

    PubMed Central

    Agarwal, Ram K.; Singh, Lakshman; Sharma, Deepak Kumar

    2006-01-01

    We have synthesized a novel series of Schiff bases by condensation of 4-aminoantipyrine and various aromatic aldehydes followed by reaction with thiosemicarbazide. These thiosemicarbazones are potential ligands toward transition metal ions. The reaction of copper(II) salts with 4[N-(benzalidene)amino]antipyrinethiosemicarbazone (BAAPTS), 4[N-(4?-methoxybenzalidene) amino] antipyrinethiosemicarbozone (MBAAPTS), 4[N-(4?-dimethylamino benzalidene) amino] antipyrinethiosemicarbazone (DABAAPTS), and 4[N-(cinnamalidene) amino] antipyrinethiosemicarbazone (CAAPTS) resulted in the formation of solid complexes with the general composition CuX2 (H2O)(L)(X = Cl, Br,NO3,NCS, or CH3COO; L = BAAPTS, MBAAPTS, DABAAPTS, or CAAPTS). These complexes were characterized through elemental analysis, molecular weight, electrical conductance, infrared, electronic spectra, and magnetic susceptibilities at room temperature. Copper(II) complexes with BAAPTS and MBAAPTS were screened for antibacterial and antifungal properties and have exhibited potential activity. Thermal stabilities of two representative complexes were also investigated. PMID:17497009

  3. Cyclopalladated organosilane-tethered thiosemicarbazones: novel strategies for improving antiplasmodial activity.

    PubMed

    Adams, Muneebah; Barnard, Linley; de Kock, Carmen; Smith, Peter J; Wiesner, Lubbe; Chibale, Kelly; Smith, Gregory S

    2016-04-01

    Two series of ferrocenyl- and aryl-derived cyclopalladated organosilane thiosemicarbazone complexes were synthesised via C-H bond activation. Selected compounds were evaluated for in vitro antiplasmodial activity against the chloroquine-sensitive (NF54) and chloroquine-resistant (Dd2) strains of the human malaria parasite Plasmodium falciparum. Cyclopalladation of the thiosemicarbazones resulted in antiplasmodial activities in the low micromolar range. PMID:26911403

  4. Influence of vehicle on topical efficacy of 2-acetylpyridine thiosemicarbazone and related derivatives on in vivo type 2 herpes simplex virus infections.

    PubMed

    Sidwell, R W; Huffman, J H; Schafer, T W; Shipman, C

    1990-01-01

    2-Acetylpyridine semicarbazone (APSC), 2-acetylpyridine thiosemicarbazone (APTSC) and 2-acetylpyridine-4-methyl-3-thiosemicarbazonoe (APMTSC) were evaluated against type-2 herpes simplex virus (HSV-2)-induced genitalis and encephalitis in mice and guinea pigs. The antiviral activity of these compounds was compared with that of acyclovir. With 1,3-butanediol as a topical treatment vehicle, 1% APSC and APTSC showed significant activity against the genital infection in mice, as evidenced by increased survivors and decreased severity of vaginal lesions. Reduced titers of virus recovered from the lesions were also observed with APTSC treatments. Eight different commercially available vehicles were compared to determine in which topically administered 1% APTSC would be most efficacious against the vaginal disease induced in mice. Significant results were observed with Squibb cream base, Eucerin base, and K-Y jelly; these effects were essentially equivalent to using 1,3-butanediol Unibase, Aquaphor, polyethylene glycol, polyvinyl alcohol and petrolatum were less effective as carrier vehicles. The herpesvirus genital infection in guinea pigs was treated with 1% APMTSC and APTSC comparing Squibb cream, Eucerin and K-Y jelly bases; while neither compound exerted striking effects against this infection in any vehicle, 1% APMTSC in Squibb cream was effective in increasing mean survival time and reducing lesion score and titers of recoverable virus. In this experiment, treatments with 1 and 5% acyclovir in polyethylene glycol base were effective in reducing titers of virus from the vaginal area. Orally administered APTSC (12.5, 25, 50 mg/kg/day given twice daily for 7 days) caused moderate prevention of death of mice infected intraperitoneally with HSV-2; subcutaneous injection of the compound was markedly effective with efficacy comparable to that of acyclovir at 120 mg/kg/day. PMID:2155092

  5. Synthesis and spectroscopic properties of copper(II) complexes derived from thiophene-2-carbaldehyde thiosemicarbazone. Structure and biological activity of [Cu(C6H6N3S2)2].

    PubMed

    Garca-Tojal, J; Garca-Orad, A; Serra, J L; Pizarro, J L; Lezama, L; Arriortua, M I; Rojo, T

    1999-05-30

    The synthesis, structure and spectroscopic properties on complexes with the formula [Cu(Lm)2] (1) and Cu(NO3)2(HLm)2 (2), where HLm = thiophene-2-carbaldehyde thiosemicarbazone, have been developed. The molecular structure of compound 1 consists of monomeric entities. The copper(II) ions exhibit distorted square-planar geometry with both bidentate thiosemicarbazone ligands placed in a centrosymmetric way. Metal to ligand pi-backdonation is proposed to explain several structural and spectroscopic features in these complexes. The EPR spectra of compound 1 show an orthorhombic g tensor indicating the presence of weak magnetic exchange interactions. The reaction of compound 1 with glutathione causes the reduction of the metal ion and the substitution of the thiosemicarbazone ligand by the thiol ligand. This mechanism seems to be related to the cytotoxicity of this complex against Friend Erithroleukemia cells (FLC) and melanome B16F10 cells. PMID:10402676

  6. Stability of the Resistance to the Thiosemicarbazone Derived from 5,6-Dimethoxy-1-Indanone, a Non-Nucleoside Polymerase Inhibitor of Bovine Viral Diarrhea Virus

    PubMed Central

    Castro, Eliana F.; Campos, Rodolfo H.; Cavallaro, Luca V.

    2014-01-01

    Bovine viral diarrhea virus (BVDV) is the prototype Pestivirus. BVDV infection is distributed worldwide and causes serious problems for the livestock industry. The thiosemicarbazone of 5,6-dimethoxy-1-indanone (TSC) is a non-nucleoside polymerase inhibitor (NNI) of BVDV. All TSC-resistant BVDV variants (BVDV-TSCr T15) present an N264D mutation in the NS5B gene (RdRp) whereas the variant BVDV-TSCr T1 also presents an NS5B A392E mutation. In the present study, we carried out twenty passages of BVDV-TSCr T15 in MDBK cells in the absence of TSC to evaluate the stability of the resistance. The viral populations obtained (BVDV R15) remained resistant to the antiviral compound and conserved the mutations in NS5B associated with this phenotype. Along the passages, BVDV R2, R3 and R5 presented a delay in the production of cytopathic effect that correlated with a decrease in cell apoptosis and intracellular accumulation of viral RNA. The complete genome sequences that encode for NS2 to NS5B, Npro and Erns were analyzed. Additional mutations were detected in the NS5B of BVDV R1, R3 and R4. In both BVDV R2 and R3, most of the mutations found were localized in NS5A, whereas in BVDV R5, the only mutation fixed was NS5A V177A. These results suggest that mutations in NS5A could alter BVDV cytopathogenicity. In conclusion, the stability of the resistance to TSC may be due to the fixation of different compensatory mutations in each BVDV-TSCr. During their replication in a TSC-free medium, some virus populations presented a kind of interaction with the host cell that resembled a persistent infection: decreased cytopathogenicity and viral genome synthesis. This is the first report on the stability of antiviral resistance and on the evolution of NNI-resistant BVDV variants. The results obtained for BVDV-TSCr could also be applied for other NNIs. PMID:24950191

  7. Synthesis and spectral characterization of mono- and binuclear copper(II) complexes derived from 2-benzoylpyridine-N4-methyl-3-thiosemicarbazone: Crystal structure of a novel sulfur bridged copper(II) box-dimer

    NASA Astrophysics Data System (ADS)

    Jayakumar, K.; Sithambaresan, M.; Aiswarya, N.; Kurup, M. R. Prathapachandra

    2015-03-01

    Mononuclear and binuclear copper(II) complexes of 2-benzoylpyridine-N4-methyl thiosemicarbazone (HL) were prepared and characterized by a variety of spectroscopic techniques. Structural evidence for the novel sulfur bridged copper(II) iodo binuclear complex is obtained by single crystal X-ray diffraction analysis. The complex [Cu2L2I2], a non-centrosymmetric box dimer, crystallizes in monoclinic C2/c space group and it was found to have distorted square pyramidal geometry (Addison parameter, ? = 0.238) with the square basal plane occupied by the thiosemicarbazone moiety and iodine atom whereas the sulfur atom from the other coordinated thiosemicarbazone moiety occupies the apical position. This is the first crystallographically studied system having non-centrosymmetrical entities bridged via thiolate S atoms with Cu(II)sbnd I bond. The tridentate thiosemicarbazone coordinates in mono deprotonated thionic tautomeric form in all complexes except in sulfato complex, [Cu(HL)(SO4)]H2O (1) where it binds to the metal centre in neutral form. The magnetic moment values and the EPR spectral studies reflect the binuclearity of some of the complexes. The spin Hamiltonian and bonding parameters are calculated based on EPR studies. In all the complexes g|| > g? > 2.0023 and the g values in frozen DMF are consistent with the dx2-y2 ground state. The thermal stabilities of some of the complexes were also determined.

  8. Synthesis and spectral characterization of mono- and binuclear copper(II) complexes derived from 2-benzoylpyridine-N⁴-methyl-3-thiosemicarbazone: crystal structure of a novel sulfur bridged copper(II) box-dimer.

    PubMed

    Jayakumar, K; Sithambaresan, M; Aiswarya, N; Kurup, M R Prathapachandra

    2015-03-15

    Mononuclear and binuclear copper(II) complexes of 2-benzoylpyridine-N(4)-methyl thiosemicarbazone (HL) were prepared and characterized by a variety of spectroscopic techniques. Structural evidence for the novel sulfur bridged copper(II) iodo binuclear complex is obtained by single crystal X-ray diffraction analysis. The complex [Cu2L2I2], a non-centrosymmetric box dimer, crystallizes in monoclinic C2/c space group and it was found to have distorted square pyramidal geometry (Addison parameter, τ=0.238) with the square basal plane occupied by the thiosemicarbazone moiety and iodine atom whereas the sulfur atom from the other coordinated thiosemicarbazone moiety occupies the apical position. This is the first crystallographically studied system having non-centrosymmetrical entities bridged via thiolate S atoms with Cu(II)I bond. The tridentate thiosemicarbazone coordinates in mono deprotonated thionic tautomeric form in all complexes except in sulfato complex, [Cu(HL)(SO4)]·H2O (1) where it binds to the metal centre in neutral form. The magnetic moment values and the EPR spectral studies reflect the binuclearity of some of the complexes. The spin Hamiltonian and bonding parameters are calculated based on EPR studies. In all the complexes g||>g⊥>2.0023 and the g values in frozen DMF are consistent with the d(x2-y2) ground state. The thermal stabilities of some of the complexes were also determined. PMID:25546494

  9. Benzaldehyde suppresses murine allergic asthma and rhinitis.

    PubMed

    Jang, Tae Young; Park, Chang-Shin; Kim, Kyu-Sung; Heo, Min-Jeong; Kim, Young Hyo

    2014-10-01

    To evaluate the antiallergic effects of oral benzaldehyde in a murine model of allergic asthma and rhinitis, we divided 20 female BALB/c mice aged 8-10 weeks into nonallergic (intraperitoneally sensitized and intranasally challenged to normal saline), allergic (intraperitoneally sensitized and intranasally challenged to ovalbumin), and 200- and 400-mg/kg benzaldehyde (allergic but treated) groups. The number of nose-scratching events in 10 min, levels of total and ovalbumin-specific IgE in serum, differential counts of inflammatory cells in bronchoalveolar lavage (BAL) fluid, titers of Th2 cytokines (IL-4, IL-5, IL-13) in BAL fluid, histopathologic findings of lung and nasal tissues, and expressions of proteins involved in apoptosis (Bcl-2, Bax, caspase-3), inflammation (COX-2), antioxidation (extracellular SOD, HO-1), and hypoxia (HIF-1?, VEGF) in lung tissue were evaluated. The treated mice had significantly fewer nose-scratching events, less inflammatory cell infiltration in lung and nasal tissues, and lower HIF-1? and VEGF expressions in lung tissue than the allergic group. The number of eosinophils and neutrophils and Th2 cytokine titers in BAL fluid significantly decreased after the treatment (P<0.05). These results imply that oral benzaldehyde exerts antiallergic effects in murine allergic asthma and rhinitis, possibly through inhibition of HIF-1? and VEGF. PMID:25107441

  10. Novel R-(+)-limonene-based thiosemicarbazones and their antitumor activity against human tumor cell lines.

    PubMed

    Vandresen, Fbio; Falzirolli, Hugo; Almeida Batista, Sabrina A; da Silva-Giardini, Ana Paula B; de Oliveira, Diogo N; Catharino, Rodrigo R; Ruiz, Ana Lcia T G; de Carvalho, Joo E; Foglio, Mary Ann; da Silva, Cleuza Conceio

    2014-05-22

    In an attempt to develop potent and selective antitumor agents, a series of novel thiosemicarbazones derived from a natural monoterpene R-(+)-limonene was synthesized and their antitumor activity was evaluated. Overall, the majority of tested compounds exhibited considerable inhibitory effects on the growth of a wide range of cancer cell lines. Almost all of tested thiosemicarbazones were especially sensitive to prostate cells (PC-3). Derivatives 5, 6, 8, 9, 10, 11 and 13 presented the most potent antitumor activity against PC-3cells. These compounds showed lower value of GI50 (0.04-0.05?M) than the reference drug paclitaxel, besides a high selectivity for the same cell line. The 4-fluorobenzaldehyde derivative 10 was the most selective compound for prostate cells, while 2-hydroxybenzaldehyde derivative 8 was the most active compound, with potent antitumor activity against all tested cell lines. PMID:24727464

  11. Final report on the safety assessment of benzaldehyde.

    PubMed

    Andersen, Alan

    2006-01-01

    Benzaldehyde is an aromatic aldehyde used in cosmetics as a denaturant, a flavoring agent, and as a fragrance. Currently used in only seven cosmetic products, its highest reported concentration of use was 0.5% in perfumes. Benzaldehyde is a generally regarded as safe (GRAS) food additive in the United States and is accepted as a flavoring substance in the European Union. Because Benzaldehyde rapidly metabolizes to Benzoic Acid in the skin, the available dermal irritation and sensitization data demonstrating no adverse reactions to Benzoic Acid were considered supportive of the safety of Benzaldehyde. Benzaldehyde is absorbed through skin and by the lungs, distributes to all well-perfused organs, but does not accumulate in any specific tissue type. After being metabolized to benzoic acid, conjugates are formed with glycine or glucuronic acid, and excreted in the urine. Little acute toxicity was seen. The oral LD(50) of Benzaldehyde in rats and mice ranged from 800 to 2850 mg/kg. The intraperitoneal LD(50) in white rats was 3265 mg/kg. In short-term oral studies, the no observed adverse effect level (NOAEL) was 400 mg/kg in rats and mice. In subchronic oral studies, the NOAEL was 400 mg/kg in rats and 600 mg/kg in mice. In a 16-week feeding study, rats given up to 10,000 ppm showed no signs of toxicity. Repeated inhalation of volatilized Benzaldehyde produced ocular and nasal irritation at 500 ppm and death in rabbits at 750 ppm. Undiluted Benzaldehyde was irritating to rabbit eyes, causing edema, erythema, and pain. Benzaldehyde was determined not to be a contact sensitizer, but did produce allergic reactions in a maximization test. Clinical reports of allergy to Benzaldehyde are rare. Benzoic Acid did not produce irritation or sensitization reactions in human clinical studies. Benzoic Acid also failed to produce reactions in phototoxicity and photosensitization tests. Neither Benzaldehyde, Benzoic Acid, nor Sodium Benzoate are reproductive or developmental toxicants at doses that are nontoxic to the mother. In a behavioral study, blood levels of 0.12 ng/ml Benzaldehyde produced a 44% reduction in motor activity in mice. Benzaldehyde did not produce mutations in bacterial assays, but did produce chromosomal abnormalities in Chinese hamster cells and increased mutations in a mouse lymphoma forward mutation assay. Benzaldehyde was evaluated by the National Toxicology Program, which found no evidence of carcinogenicity in rats, and some evidence of carcinogenicity in mice. Several studies have suggested that Benzaldehyde can have carcinostatic or antitumor properties. Overall, at the concentrations used in cosmetics, Benzaldehyde was not considered a carcinogenic risk to humans. Although there are limited irritation and sensitization data available for Benzaldehyde, the available dermal irritation and sensitization data and ultraviolet (UV) absorption and phototoxicity data demonstrating no adverse reactions to Benzoic Acid support the safety of Benzaldehyde as currently used in cosmetic products. PMID:16835129

  12. In vitro antiparasitic activity of new thiosemicarbazones in strains of Trypanosoma cruzi.

    PubMed

    Moreno-Rodrguez, Adriana; Salazar-Schettino, Paz Mara; Bautista, Juan Luis; Hernndez-Luis, Francisco; Torrens, Hugo; Guevara-Gmez, Yolanda; Pina-Canseco, Socorro; Torres, Martha Bucio; Cabrera-Bravo, Margarita; Martinez, Cesar Mendoza; Prez-Campos, Eduardo

    2014-11-24

    In this study thiosemicarbazones derivatives of 5-[(trifluoromethyl)phenylthio]-2-furaldehyde were synthesized and evaluated in terms of their efficiency in challenging the growth of epimastigote forms of Trypanosoma cruzi, the etiological agent of Chagas' disease. A number of compounds were synthesized from 5-bromo-2-furfuraldehyde using nucleophilic aromatic substitution, with a series of trifluoromethyl thiolates, followed by condensation reactions with thiosemicarbazide. Their molecular structures were determined by (1)H, (13)C and (19)F NMR, MS and IR spectroscopy. When tested with T. cruzi, they showed a stronger reaction, similar to nifurtimox and benznidazole, with the 5-[nitro-4-(trifluoromethyl)phenyltio]-2-furaldehyde thiosemicarbazone (compound 4) showing the highest antiparasitic activity. This improved activity may be explained due to the nitro group present in the molecule, which potentiates its activity. The thiosemicarbazone derivatives in this study showed no apoptosis in platelets or monocytes, nor did they induce platelet activation. The trypanocidal activity of these substances represents a good starting point for a medicinal chemistry program aimed at therapy for Chagas' disease. PMID:25238291

  13. Investigation of the salicylaldehyde thiosemicarbazone scaffold for inhibition of influenza virus PA endonuclease.

    PubMed

    Rogolino, Dominga; Bacchi, Alessia; De Luca, Laura; Rispoli, Gabriele; Sechi, Mario; Stevaert, Annelies; Naesens, Lieve; Carcelli, Mauro

    2015-10-01

    The influenza virus PA endonuclease is an attractive target for the development of novel anti-influenza virus therapeutics, which are urgently needed because of the emergence of drug-resistant viral strains. Reported PA inhibitors are assumed to chelate the divalent metal ion(s) (Mg? or Mn?) in the enzyme's catalytic site, which is located in the N-terminal part of PA (PA-Nter). In the present work, a series of salicylaldehyde thiosemicarbazone derivatives have been synthesized and evaluated for their ability to inhibit the PA-Nter catalytic activity. Compounds 1-6 have been evaluated against influenza virus, both in enzymatic assays with influenza virus PA-Nter and in virus yield assays in MDCK cells. In order to establish a structure-activity relationship, the hydrazone analogue of the most active thiosemicarbazone has also been evaluated. Since chelation may represent a mode of action of such class of molecules, we studied the interaction of two of them, one with and one without biological activity versus the PA enzyme, towards Mg?, the ion that is probably involved in the endonuclease activity of the heterotrimeric influenza polymerase complex. The crystal structure of the magnesium complex of the o-vanillin thiosemicarbazone ligand 1 is also described. Moreover, docking studies of PA endonuclease with compounds 1 and 2 were performed, to further analyse the possible mechanism of action of this class of inhibitors. PMID:26323352

  14. Substituent group effects on the solubilization of polar aromatic solutes (phenols, anilines, and benzaldehydes) by N-hexadecylpyridinium chloride

    SciTech Connect

    Lee, Byunghwan; Christian, S.D.; Tucker, E.E.; Scamehorn, J.F. )

    1991-01-10

    Solubilization isotherms of polar aromatic solutes (phenols, anilines, and benzaldehydes) in N-hexadecylpyridinium chloride micelles have been determined at 25{degree}C by using the semiequilibrium dialysis method. Effects of various substituent groups (H, F, Cl, Br, CH{sub 3}O, NO{sub 2}, CH{sub 3}, Et, i-Pr, and CF{sub 3}) have been studied for the solubilization of phenol, aniline, and benzaldehyde derivatives in aqueous solutions of the surfactant. Both hydrophobic and electrostatic effects are shown to be important in influencing the solubilization behavior. The simple expression, K = K{sub 0}(1 {minus} BX){sup 2}, is used to correlate the solubilization equilibrium constant (K) with the mole fraction of solute in the micelles (X). Linear free energy relationships can be used to correlate the solubilization results for the different classes of compounds.

  15. Management of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone-induced methemoglobinemia

    PubMed Central

    Kunos, Charles A; Radivoyevitch, Tomas; Ingalls, Stephen T; Hoppel, Charles L

    2012-01-01

    The anticancer agent 3-aminopyridine-2-carboxaldehyde thiosemicarbazone is a ribonucleotide reductase inhibitor. It inactivates ribonucleotide reductase by disrupting an iron-stabilized radical in ribonucleotide reductase's small subunits, M2 and M2b (p53R2). Unfortunately, 3-aminopyridine-2-carboxaldehyde thiosemicarbazone also alters iron II (Fe2+) in hemoglobin. This creates Fe3+ methemoglobin that does not deliver oxygen. Fe2+ in hemoglobin normally auto-oxidizes to inactive Fe3+ methemoglobin at a rate of nearly 3% per day and this is counterbalanced by a reductase system that normally limits methemoglobin concentrations to less than 1% of hemoglobin. This balance may be perturbed by symptomatic toxicity levels during 3-aminopyridine-2-carboxaldehyde thiosemicarbazone therapy. Indications of 3-aminopyridine-2-carboxaldehyde thiosemicarbazone sequelae attributable to methemoglobinemia include resting dyspnea, headaches and altered cognition. Management of methemoglobinemia includes supplemental oxygen, ascorbate and, most importantly, intravenously administered methylene blue as a therapeutic antidote. PMID:22335579

  16. Biomass pyrolysis: Thermal decomposition mechanisms of furfural and benzaldehyde

    NASA Astrophysics Data System (ADS)

    Vasiliou, AnGayle K.; Kim, Jong Hyun; Ormond, Thomas K.; Piech, Krzysztof M.; Urness, Kimberly N.; Scheer, Adam M.; Robichaud, David J.; Mukarakate, Calvin; Nimlos, Mark R.; Daily, John W.; Guan, Qi; Carstensen, Hans-Heinrich; Ellison, G. Barney

    2013-09-01

    The thermal decompositions of furfural and benzaldehyde have been studied in a heated microtubular flow reactor. The pyrolysis experiments were carried out by passing a dilute mixture of the aromatic aldehydes (roughly 0.1%-1%) entrained in a stream of buffer gas (either He or Ar) through a pulsed, heated SiC reactor that is 2-3 cm long and 1 mm in diameter. Typical pressures in the reactor are 75-150 Torr with the SiC tube wall temperature in the range of 1200-1800 K. Characteristic residence times in the reactor are 100-200 ?sec after which the gas mixture emerges as a skimmed molecular beam at a pressure of approximately 10 ?Torr. Products were detected using matrix infrared absorption spectroscopy, 118.2 nm (10.487 eV) photoionization mass spectroscopy and resonance enhanced multiphoton ionization. The initial steps in the thermal decomposition of furfural and benzaldehyde have been identified. Furfural undergoes unimolecular decomposition to furan + CO: C4H3O-CHO (+ M) ? CO + C4H4O. Sequential decomposition of furan leads to the production of HC?CH, CH2CO, CH3C?CH, CO, HCCCH2, and H atoms. In contrast, benzaldehyde resists decomposition until higher temperatures when it fragments to phenyl radical plus H atoms and CO: C6H5CHO (+ M) ? C6H5CO + H ? C6H5 + CO + H. The H atoms trigger a chain reaction by attacking C6H5CHO: H + C6H5CHO ? [C6H6CHO]* ? C6H6 + CO + H. The net result is the decomposition of benzaldehyde to produce benzene and CO.

  17. Biomass pyrolysis: thermal decomposition mechanisms of furfural and benzaldehyde.

    PubMed

    Vasiliou, AnGayle K; Kim, Jong Hyun; Ormond, Thomas K; Piech, Krzysztof M; Urness, Kimberly N; Scheer, Adam M; Robichaud, David J; Mukarakate, Calvin; Nimlos, Mark R; Daily, John W; Guan, Qi; Carstensen, Hans-Heinrich; Ellison, G Barney

    2013-09-14

    The thermal decompositions of furfural and benzaldehyde have been studied in a heated microtubular flow reactor. The pyrolysis experiments were carried out by passing a dilute mixture of the aromatic aldehydes (roughly 0.1%-1%) entrained in a stream of buffer gas (either He or Ar) through a pulsed, heated SiC reactor that is 2-3 cm long and 1 mm in diameter. Typical pressures in the reactor are 75-150 Torr with the SiC tube wall temperature in the range of 1200-1800 K. Characteristic residence times in the reactor are 100-200 ?sec after which the gas mixture emerges as a skimmed molecular beam at a pressure of approximately 10 ?Torr. Products were detected using matrix infrared absorption spectroscopy, 118.2 nm (10.487 eV) photoionization mass spectroscopy and resonance enhanced multiphoton ionization. The initial steps in the thermal decomposition of furfural and benzaldehyde have been identified. Furfural undergoes unimolecular decomposition to furan + CO: C4H3O-CHO (+ M) ? CO + C4H4O. Sequential decomposition of furan leads to the production of HC?CH, CH2CO, CH3C?CH, CO, HCCCH2, and H atoms. In contrast, benzaldehyde resists decomposition until higher temperatures when it fragments to phenyl radical plus H atoms and CO: C6H5CHO (+ M) ? C6H5CO + H ? C6H5 + CO + H. The H atoms trigger a chain reaction by attacking C6H5CHO: H + C6H5CHO ? [C6H6CHO]* ? C6H6 + CO + H. The net result is the decomposition of benzaldehyde to produce benzene and CO. PMID:24050347

  18. Photocatalytic oxidation of toluene to benzaldehyde by molecular oxygen

    SciTech Connect

    Mao, Y.; Bakac, A.

    1996-03-07

    The visible light irradiation of aqueous solutions containing toluene, uranyl(VI) ions, and O{sub 2} results in the formation of benzaldehyde as a major product. Small amounts of PhCH{sub 2}OH are also formed. The yields of benzaldehyde are 3 times greater for toluene-h{sub 8} than for toluene-d{sub 8}, but the kinetic isotope effect for the quenching of the excited state {sup *}UO{sub 2}{sup 2+} by toluene is negligible (k{sub toluene-h(8)}/k{sub toluene-d(8)}=1.2). This and other evidence indicate that the quenching takes place in two parallel pathways. The major one involves the aromatic portion of tolune and leads to the recovery of the reactants. The minor, productive path takes place by hydrogen atom abstraction from the methyl group, followed by the oxidation of PhCH{sub 2}{sup {center_dot}}. Cumene, benzyl alcohol, and benzaldehyde react similarly. 31 refs., 5 figs., 1 tab.

  19. A novel series of thiosemicarbazone drugs: From synthesis to structure

    NASA Astrophysics Data System (ADS)

    Ebrahimi, Hossein Pasha; Hadi, Jabbar S.; Alsalim, Tahseen A.; Ghali, Thaer S.; Bolandnazar, Zeinab

    2015-02-01

    A new series of thiosemicarbazones (TSCs) and their 1,3,4-thiadiazolines (TDZs) containing acetamide group have been synthesized from thiosemicarbazide compounds by the reaction of TSCs with cyclic ketones as well as aromatic aldehydes. The structures of newly synthesized 1,3,4-thiadiazole derivatives obtained by heterocyclization of the TSCs with acetic anhydride were experimentally characterized by spectral methods using IR, 1H NMR, 13C NMR and mass spectroscopic methods. Furthermore, the structural, thermodynamic, and electronic properties of the studied compounds were also studied theoretically by performing Density Functional Theory (DFT) to access reliable results to the experimental values. The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and Mulliken atomic charges of the studied compounds have been calculated at the B3LYP method and standard 6-31+G(d,p) basis set starting from optimized geometry. The theoretical 13C chemical shift results were also calculated using the gauge independent atomic orbital (GIAO) approach and their respective linear correlations were obtained.

  20. A novel series of thiosemicarbazone drugs: from synthesis to structure.

    PubMed

    Ebrahimi, Hossein Pasha; Hadi, Jabbar S; Alsalim, Tahseen A; Ghali, Thaer S; Bolandnazar, Zeinab

    2015-02-25

    A new series of thiosemicarbazones (TSCs) and their 1,3,4-thiadiazolines (TDZs) containing acetamide group have been synthesized from thiosemicarbazide compounds by the reaction of TSCs with cyclic ketones as well as aromatic aldehydes. The structures of newly synthesized 1,3,4-thiadiazole derivatives obtained by heterocyclization of the TSCs with acetic anhydride were experimentally characterized by spectral methods using IR, (1)H NMR, (13)C NMR and mass spectroscopic methods. Furthermore, the structural, thermodynamic, and electronic properties of the studied compounds were also studied theoretically by performing Density Functional Theory (DFT) to access reliable results to the experimental values. The molecular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and Mulliken atomic charges of the studied compounds have been calculated at the B3LYP method and standard 6-31+G(d,p) basis set starting from optimized geometry. The theoretical (13)C chemical shift results were also calculated using the gauge independent atomic orbital (GIAO) approach and their respective linear correlations were obtained. PMID:25291504

  1. Trypanotoxic activity of thiosemicarbazone iron chelators.

    PubMed

    Ellis, Samuel; Sexton, Darren W; Steverding, Dietmar

    2015-03-01

    Only a few drugs are available for treating sleeping sickness and nagana disease; parasitic infections caused by protozoans of the genus Trypanosoma in sub-Saharan Africa. There is an urgent need for the development of new medicines for chemotherapy of these devastating diseases. In this study, three newly designed thiosemicarbazone iron chelators, TSC24, Dp44mT and 3-AP, were tested for in vitro activity against bloodstream forms of Trypanosoma brucei and human leukaemia HL-60 cells. In addition to their iron chelating properties, TSC24 and Dp44mT inhibit topoisomerase II? while 3-AP inactivates ribonucleotide reductase. All three compounds exhibited anti-trypanosomal activity, with minimum inhibitory concentration (MIC) values ranging between 1 and 100?M and 50% growth inhibition (GI50) values of around 250?nM. Although the compounds did not kill HL-60 cells (MIC values >100?M), TSC24 and Dp44mT displayed considerable cytotoxicity based on their GI50 values. Iron supplementation partly reversed the trypanotoxic and cytotoxic activity of TSC24 and Dp44mT but not of 3-AP. This finding suggests possible synergy between the iron chelating and topoisomerase II? inhibiting activity of the compounds. However, further investigation using separate agents, the iron chelator deferoxamine and the topoisomerase II inhibitor epirubicin, did not support any synergy for the interaction of iron chelation and topoisomerase II inhibition. Furthermore, TSC24 was shown to induce DNA degradation in bloodstream forms of T.brucei indicating that the mechanism of trypanotoxic activity of the compound is topoisomerase II independent. In conclusion, the data support further investigation of thiosemicarbazone iron chelators with dual activity as lead compounds for anti-trypanosomal drug development. PMID:25595343

  2. Nickel(ii) radical complexes of thiosemicarbazone ligands appended by salicylidene, aminophenol and aminothiophenol moieties.

    PubMed

    Kochem, Amlie; Gellon, Gisle; Jarjayes, Olivier; Philouze, Christian; du Moulinet d'Hardemare, Amaury; van Gastel, Maurice; Thomas, Fabrice

    2015-07-28

    The nickel(ii) complexes of three unsymmetrical thiosemicarbazone-based ligands featuring a sterically hindered salicylidene (1), aminophenol (2) or thiophenol (3) moiety were synthesized and structurally characterized. The metal ion lies in an almost square planar geometry in all the complexes. The cyclic voltammetry (CV) curve of 1 shows an irreversible oxidation wave at E = 0.49 V, which is assigned to the phenoxyl/phenolate redox couple. The CV curves of 2 and 3 display a reversible one-electron oxidation wave (E1/2 = 0.26 and 0.22 V vs. Fc(+)/Fc, respectively) and an one-electron reduction wave (E1/2 = -1.55 and -1.46 V, respectively). The cations 2(+) and 3(+) as well as the anions 2(-) and 3(-) were generated. The EPR spectra of the cations in THF show a rhombic signal at g1 = 2.034, g2 = 2.010 and g3 = 1.992 (2(+)) and g1 = 2.069, g2 = 2.018, g3 = 1.986 (3(+)) that is consistent with a main radical character of the complexes. The difference in anisotropy is assigned to the different nature of the radical, iminosemiquinonate vs. iminothiosemiquinonate. The anions display an isotropic EPR signal at giso = 2.003 (2(+)) and 2.006 (3(+)), which is indicative of a main ?-diimine radical character of the compounds. Both the anions and cations exhibit charge transfer transitions of low to moderate intensity in their visible spectrum. Quantum chemical calculations (B3LYP) reproduce both the g-values and Vis-NIR spectra of the complexes. The radical anions readily react with dioxygen to give the radical cations. 2(+) catalyzes the aerobic oxidation of benzyl alcohol into benzaldehyde. PMID:26086684

  3. Effect of thiosemicarbazones on corrosion of steel in phosphoric acid produced by wet process

    SciTech Connect

    Khamis, E.; Ameer, M.A.; AlAndis, N.M.; Al-Senani, G.

    2000-02-01

    Corrosion inhibition of steel in phosphoric acid (H{sub 3}PO{sub 4}) by thiosemicarbazide derivatives was studied using different chemical and electrochemical techniques. Protection efficiency up to 99% was obtained with small amounts (10{sup {minus}4} M) of cinnamaldehyde thiosemicarbazone (CTSCN). The order of increasing inhibition efficiency was correlated with the modification of the molecular structure of the inhibitors. Empirical kinetic relationship was obtained describing the experimental data obtained from the different compounds used in this investigation. Potentiodynamic polarization curves indicated that the compounds acted primarily as mixed-type inhibitors. Electrochemical impedance spectroscopy showed that the charge-transfer resistance increased and the capacitance of the double layer decreased with increasing the concentration of the inhibitor in the medium, confirming adsorption process mechanism. At high concentrations (>10{sup 4} M), the capacitance of the double layer leveled off since maximum double-layer thickness was attained. Kinetic-thermodynamic model and Flory-Huggins adsorption isotherm described the experimental findings. Number of active sites, binding constant, and change of free energy were computed for all inhibitors studied. Based on the inhibitor, it was found that each organic molecule replaced one or more adsorbed water molecule from the steel surface. The influence of exposure time on the performance of crotonaldehyde thiosemicarbazone (CrTSCN) was studied. Results showed that the inhibitor performed better with time and at a critical concentration of 5 x 10{sup {minus}4} M.

  4. Vanadium Complexes with Hydrazone or Thiosemicarbazone Ligands as Potential Anti-Mycobacterium tuberculosis Agents.

    PubMed

    de Souza, Paula C; Maia, Pedro I S; de Barros, Heloisa B; Leite, Clarice Q F; Deflon, Victor M; Pavan, Fernando R

    2015-01-01

    Tuberculosis (TB) is an infectious disease caused mainly by Mycobacterium tuberculosis (MTB) and still an important public health problem worldwide. Some factors like the emergence of multidrug resistant (MDR) and extensively drug-resistant (XDR) strains make urgent the research of new active compounds. Searching for new inorganic compounds against TB, three new dioxovanadium(V) complexes were obtained upon reaction of [VO(acac)2] with hydrazone and thiosemicarbazone ligands derived from di-2-pyridyl ketone. Spectroscopic studies and X-ray crystallography revealed asymmetrically oxo bridged binuclear complexes of the type [{VO(L(1,2))}2(?-O)2], involving the hydrazone ligands, while a mononuclear square pyramidal complex of the type [VO2(L(3))] was formed with the thiosemicarbazone ligand. The compounds were tested against M. tuberculosis and three of them, with MICs values between 2.00 and 3.76 ?M were considered promising for TB treatment. Such MIC values are comparable or better than those found for some drugs currently used in TB treatment. PMID:24433444

  5. Molecular structure and electronic structure of 2-pyridine-carbaldehyde thiosemicarbazone

    SciTech Connect

    Biyushkin, V.N.; Chumakov, Yu.M.; Samus', N.M.; Baka, I.D.

    1987-07-01

    In a continuation of research into the relationship between the molecular structure, electronic structure, and antitumor activity of the thiosemicarbazones of ..cap alpha..-(N)-heterocyclic aldehydes an x-ray crystallographic investigation of 2-pyridinecarbaldehyde thiosemicarbazone monohydrate was undertaken, and the electronic structure of the thiosemicarbazone molecule was calculated by a quantum-chemical method. The compound exhibits clearly defined activity against sarcoma 180.

  6. Cherry-flavoured electronic cigarettes expose users to the inhalation irritant, benzaldehyde.

    PubMed

    Kosmider, Leon; Sobczak, Andrzej; Prokopowicz, Adam; Kurek, Jolanta; Zaciera, Marzena; Knysak, Jakub; Smith, Danielle; Goniewicz, Maciej L

    2016-04-01

    Many non-cigarette tobacco products, including e-cigarettes, contain various flavourings, such as fruit flavours. Although many flavourings used in e-cigarettes are generally recognised as safe when used in food products, concerns have been raised about the potential inhalation toxicity of these chemicals. Benzaldehyde, which is a key ingredient in natural fruit flavours, has been shown to cause irritation of respiratory airways in animal and occupational exposure studies. Given the potential inhalation toxicity of this compound, we measured benzaldehyde in aerosol generated in a laboratory setting from flavoured e-cigarettes purchased online and detected benzaldehyde in 108 out of 145 products. The highest levels of benzaldehyde were detected in cherry-flavoured products. The benzaldehyde doses inhaled with 30 puffs from flavoured e-cigarettes were often higher than doses inhaled from a conventional cigarette. Levels in cherry-flavoured products were >1000 times lower than doses inhaled in the workplace. While e-cigarettes seem to be a promising harm reduction tool for smokers, findings indicate that using these products could result in repeated inhalation of benzaldehyde, with long-term users risking regular exposure to the substance. Given the uncertainty surrounding adverse health effects stemming from long-term inhalation of flavouring ingredients such as benzaldehyde, clinicians need to be aware of this emerging risk and ask their patients about use of flavoured e-cigarettes. PMID:26822067

  7. Explorations of Crystalline Effects on 4-(Benzyloxy)Benzaldehyde Properties

    NASA Astrophysics Data System (ADS)

    Harismah, Kun; Ozkendir, O. Murat; Mirzaei, Mahmoud

    2015-12-01

    The properties of 4-(benzyloxy)benzaldehyde (BBA), as a pharmaceutically important compound, have been investigated through the density functional theory (DFT) calculations. The properties of original crystalline and optimised gaseous structures have been evaluated to recognise the crystalline effects. In addition to the structural properties, nuclear magnetic resonance (NMR) properties have also been evaluated for both investigated systems to better detect the effects in atomic levels. The results indicated that the structural shape of BBA is significantly changed in the optimised gaseous system, showing significant crystalline effects on the geometrical positions. Moreover, the magnitudes for energies and dipole moments indicate notable effects on the electronic properties. The evaluated NMR properties also show that the atoms of aromatic systems detect significant changes more than the atoms of aliphatic systems in the investigated BBA. And finally, the oxygen bridge atom plays a dominant role in combining two benzene rings of BBA.

  8. Synthesis and cytotoxic activity of N-substituted thiosemicarbazones of 3-(3,4-methylenedioxy)phenylpropanal.

    PubMed

    Joselice e Silva, M; Alves, A J; Do Nascimento, S C

    1998-03-01

    Five new N-substituted thiosemicarbazones of 3-(3,4-methylenedioxy)phenylpropanal were synthesized. Safrole, a natural product obtained from sassafras oil (Ocotea pretiosa), was oxidized to alcohol using BH3-THF and H2O2, followed by oxidation to aldehyde using pyridinium dichromate (PDC) and condensation with five N-substituted derivatives of thiosemicarbazide. Tests were performed to evaluate the cytotoxic activity with continuous chain KB cells (epidermoide carcinoma of the floor of the mouth). Compounds 5 and 6 showed IC50 values of 1.5 and 4.6 micrograms/ml, respectively. PMID:9639871

  9. Synthesis and spectral characterization of acetophenone thiosemicarbazone--a nonlinear optical material.

    PubMed

    Santhakumari, R; Ramamurthi, K; Vasuki, G; Yamin, Bohari M; Bhagavannarayana, G

    2010-08-01

    Acetophenone thiosemicarbazone (APTSC) was synthesized. Solubility of APTSC was determined in ethanol and methanol at different temperatures. Single crystals were grown from ethanol by slow evaporation at room temperature. The grown crystal was subjected to FTIR, Laser-Raman and (1)H NMR spectral analyses to confirm the synthesized compound. Thermal properties were investigated by thermogravimetric and differential thermal analyses. High-resolution X-ray diffractometry (HRXRD) was employed to evaluate the perfection of the grown crystal. The range and percentage of optical transmission was ascertained by recording UV-vis-NIR spectrum. The third order nonlinear optical parameters (nonlinear refractive index and nonlinear absorption coefficient) were derived by the Z-scan technique. PMID:20434945

  10. 2-Hydroxyimino-1-phenylethanone thiosemicarbazone monohydrate

    PubMed Central

    Sar?kavakl?, Nursabah; Babahan, ?knur; ?ahin, Ertan; Hkelek, Tuncer

    2008-01-01

    In the title thiosemicarbazone derivative, C9H10N4OSH2O, intramolecular NH?N hydrogen bonds result in the formation of two nearly coplanar five- and six-membered rings, which are also almost coplanar with the adjacent phenyl ring. The oxime group has an E configuration and is involved in intermolecular OH?O hydrogen bonding as a donor. In the crystal structure, intramolecular OH?S and NH?N and intermolecular OH?O and NH?S hydrogen bonds generate edge-fused R 2 2(8) and R 4 1(11) ring motifs. The hydrogen-bonded motifs are linked to each other to form a three-dimensional supramolecular network. PMID:21201956

  11. Computational investigation on stereochemistry in titanium-salicylaldehydes-catalyzed cyanation of benzaldehyde.

    PubMed

    Qin, Song; Hu, Changwei; Yang, Huaqing; Su, Zhishan

    2008-07-01

    Theoretical simulation on the enantioselective cyanation of benzaldehyde over titanium-salicylaldehyde catalysts is performed with B3LYP//ONIOM methods. The calculations predict that the attack of cyanide to adsorbed benzaldehyde is the rate-determining step for the entire reaction. The stereochemistry of the titled reaction might be controlled not only by the attack directions of cyanide to benzaldehyde but also by different coordination modes of benzaldehyde to the chiral catalysts. In addition, to evaluate the accuracy of the employed method, the stereoselectivities of the reactions with five different chiral ligands are theoretically predicted. The theoretical predictions are qualitatively in agreement with experiments, and a linear relationship between calculated Delta DeltaG(double dagger) and experimental ones is obtained, especially for the reactions using the ligands with a single chiral center. PMID:18522428

  12. Inhibition of the RNA dependent DNA polymerase and the malignant transforming ability of Rous sarcoma virus by thiosemicarbazone-transition metal complexes.

    PubMed

    Kaska, W C; Carrano, C; Michalowski, J; Jackson, J; Levinson, W

    1978-01-01

    Several thiosemicarbazone-metal complexes inhibit the RNA dependent DNA polymerase and the transforming ability of Rous sarcoma virus. Some complexes are equally as active as the free ligand whereas the activity of others is greatly enhanced. The 2-formyl pyridine thiosemicarbazone copper (II) complex is the most potent compound of this class that we tested. Some copper complexes of salicylaldehyde derivatives are very active also, particularly N-n-butyl, N-n-hexyl and N-benzylsalicylaldimine; no nickel complex of any salicylaldehyde compound is active. In addition, other metal ligands, such as dithizone, diacetyl bis (mercaptoethylimine), N-butyl thiocarbamate, 0,0' dimethyl dithiophosphate, potassium dithiooxalate, and cis-PtII(NH3)2Cl2 were tested with varying results. PMID:77167

  13. Synthesis and characterization of some new Cu(II), Ni(II) and Zn(II) complexes with salicylidene thiosemicarbazones: antibacterial, antifungal and in vitro antileukemia activity.

    PubMed

    Pahontu, Elena; Fala, Valeriu; Gulea, Aurelian; Poirier, Donald; Tapcov, Victor; Rosu, Tudor

    2013-01-01

    Thirty two new Cu(II), Ni(II) and Zn(II) complexes (1-32) with salicylidene thiosemicarbazones (H?L-H?L?) were synthesized. Salicylidene thiosemicarbazones, of general formula (X)N-NH-C(S)-NH(Y), were prepared through the condensation reaction of 2-hydroxybenzaldehyde and its derivatives (X) with thiosemicarbazide or 4-phenylthiosemicarbazide (Y = H, C6H5). The characterization of the new formed compounds was done by H-NMR, C-NMR, IR spectroscopy, elemental analysis, magnetochemical, thermoanalytical and molar conductance measurements. In addition, the structure of the complex 5 has been determined by X-ray diffraction method. All ligands and metal complexes were tested as inhibitors of human leukemia (HL-60) cells growth and antibacterial and antifungal activities. PMID:23887722

  14. Influence of Photosensitive Group Concentration on Birefringence Induced in Benzaldehyde Polymers

    NASA Astrophysics Data System (ADS)

    Mahilny, U. V.; Stankevich, A. I.; Trofimova, A. V.

    2014-01-01

    Induction of optical anisotropy in benzaldehyde polymer layers by linearly polarized UV radiation was investigated experimentally. Negative dichroism in absorption spectra and strong negative birefringence (-2 10-3) were related to the presence of an oriented ensemble of residual benzaldehyde groups. The thermal stability of photoinduced birefringence at high photosensitive group concentration was associated with a high density of photocross-links formed between macromolecules.

  15. Benzaldehyde as an insecticidal, antimicrobial, and antioxidant compound produced by Photorhabdus temperata M1021.

    PubMed

    Ullah, Ihsan; Khan, Abdul Latif; Ali, Liaqat; Khan, Abdur Rahim; Waqas, Muhammad; Hussain, Javid; Lee, In-Jung; Shin, Jae-Ho

    2015-02-01

    The Photorhabdus temperata M1021 secretes toxic compounds that kill their insect hosts by arresting immune responses. Present study was aimed to purify the insecticidal and antimicrobial compound(s) from the culture extract of P. temperata M1021 through bioassay guided fractionation. An ethyl acetate (EtOAc) extract of the P. temperata M1021 exhibited 100% mortality in Galleria mellonella larvae within 72 h. In addition, EtOAc extract and bioactive compound 1 purified form the extract through to column chromatography, showed phenol oxidase inhibition up to 60% and 80% respectively. The analysis of (1)H and (13)C NMR spectra revealed the identity of pure compound as "benzaldehyde". The benzaldehyde showed insecticidal activity against G. mellonella in a dose-dependent manner and 100% insect mortality was observed at 108 h after injection of 8 mM benzaldehyde. In a PO inhibition assay, 4, 6, and 8 mM concentrations of benzaldehyde were found to inhibit PO activity about 15%, 42%, and 80% respectively. In addition, nodule formation was significantly (P < 0.05) inhibited by 4, 6, and 8 mM of benzaldehyde as compare to control. Moreover, benzaldehyde was found to have great antioxidant activity and maximum antioxidant activity was 52.9% at 8 mM benzaldehyde as compare to control. Antimicrobial activity was assessed by MIC values ranged from 6 mM 10 mM for bacterial strains and 8 mM to 10 mM for fungal strains. The results suggest that benzaldehyde could be applicable for developing novel insecticide for agriculture use. PMID:25626368

  16. Novel ruthenium(II) cyclopentadienyl thiosemicarbazone compounds with antiproliferative activity on pathogenic trypanosomatid parasites.

    PubMed

    Fernndez, Mariana; Arce, Esteban Rodrguez; Sarniguet, Cynthia; Morais, Tnia S; Tomaz, Ana Isabel; Azar, Claudio Olea; Figueroa, Roberto; Diego Maya, J; Medeiros, Andrea; Comini, Marcelo; Helena Garcia, M; Otero, Luca; Gambino, Dinorah

    2015-12-01

    Searching for new prospective antitrypanosomal agents, three novel Ru(II)-cyclopentadienyl compounds, [Ru(?(5)-C5H5)(PPh3)L], with HL=bioactive 5-nitrofuryl containing thiosemicarbazones were synthesized and characterized in the solid state and in solution. The compounds were evaluated in vitro on the blood circulating trypomastigote form of Trypanosoma cruzi (Dm28c strain), the infective form of Trypanosoma brucei brucei (strain 427) and on J774 murine macrophages and human-derived EA.hy926 endothelial cells. The compounds were active against both parasites with IC50 values in the micromolar or submicromolar range. Interestingly, they are much more active on T. cruzi than previously developed Ru(II) classical and organometallic compounds with the same bioactive ligands. The new compounds showed moderate to very good selectivity towards the parasites in respect to mammalian cells. The global results point at [RuCp(PPh3)L2] (L2=N-methyl derivative of 5-nitrofuryl containing thiosemicarbazone and Cp=cyclopentadienyl) as the most promising compound for further developments (IC50T. cruzi=0.41?M; IC50T. brucei brucei=3.5?M). Moreover, this compound shows excellent selectivity towards T. cruzi (SI>49) and good selectivity towards T. brucei brucei (SI>6). In order to get insight into the mechanism of antiparasitic action, the intracellular free radical production capacity of the new compounds was assessed by ESR. DMPO (5,5-dimethyl-1-pirroline-N-oxide) spin adducts related to the bioreduction of the complexes and to redox cycling processes were characterized. In addition, DNA competitive binding studies with ethidium bromide by fluorescence measurements showed that the compounds interact with this biomolecule. PMID:26275470

  17. Improved cytotoxicity of pyridyl-substituted thiosemicarbazones against MCF-7 when used as metal ionophores.

    PubMed

    Akladios, Fady N; Andrew, Scott D; Parkinson, Christopher J

    2016-02-01

    Zinc is the second most abundant transition metal in the human body, between 3 and 10% of human genes encoding for zinc binding proteins. We have investigated the interplay of reactive oxygen species and zinc homeostasis on the cytotoxicity of the thiosemicarbazone chelators against the MCF-7 cell line. The cytotoxicity of thiosemicarbazone chelators against MCF-7 can be improved through supplementation of ionic zinc provided the zinc ion is at a level exceeding the thiosemicarbazone concentration. Elimination of the entire cell population can be accomplished with this regime, unlike the plateau of cytotoxicity observed on thiosemicarbazone monotherapy. The cytotoxic effects of copper complexes of the thiosemicarbazone are not enhanced by zinc supplementation, displacement of copper from the complex being disfavoured. Treatment of MCF-7 with uncomplexed thiosemicarbazone initiates post G1 blockade alongside the induction of apoptosis, cell death being abrogated through subsequent supplementation with zinc ion after drug removal. This would implicate a metal depletion mechanism in the cytotoxic effect of the un-coordinated thiosemicarbazone. The metal complexes of the species, however, fail to initiate similar G1 blockade and apparently exert their cytotoxic effect through generation of reactive oxygen species, suggesting that multiple mechanisms of cytotoxicity can be associated with the thiosemicarbazones dependant on the level of metal ion association. PMID:26683314

  18. Vibrational spectra of palladium 5-nitrofuryl thiosemicarbazone complexes: Experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Gambino, Dinorah; Otero, Luca; Vieites, Marisol; Boiani, Mariana; Gonzlez, Mercedes; Baran, Enrique J.; Cerecetto, Hugo

    2007-10-01

    The vibrational spectroscopic behavior of a series of 16 palladium(II) complexes with 8 bioactive nitrofuran containing thiosemicarbazones as ligands has been studied in the solid state. The IR and Raman spectra of these complexes and the free nitrofuran thiosemicarbazone ligands were recorded and analyzed. Experimental spectra were satisfactorily described by density functional theory (DFT) calculations. The combination of experimental and theoretical methods allowed us to perform the characterization of the main vibrations that show the mode of coordination of the thiosemicarbazone moiety to palladium even though these vibration bands are located in spectral regions showing a complicated pattern due to the presence of vibrations of the nitrofuran moiety and combination modes involving furan vibrations. A characteristic vibrational spectroscopic pattern has been defined for Pd(II) 5-nitrofuryl thiosemicarbazone complexes. This systematic knowledge may be useful for the analysis of the spectroscopic behavior of other coordination compounds holding the 5-nitrofuran thiosemicarbazone moiety.

  19. Surface Plasmon Resonance Based Sensitive Immunosensor for Benzaldehyde Detection

    NASA Astrophysics Data System (ADS)

    Onodera, Takeshi; Shimizu, Takuzo; Miura, Norio; Matsumoto, Kiyoshi; Toko, Kiyoshi

    Fragrant compounds used to add flavor to beverages remain in the manufacturing line after the beverage manufacturing process. Line cleanliness before the next manufacturing cycle is difficult to estimate by sensory analysis, making excessive washing necessary. A new measurement system to determine line cleanliness is desired. In this study, we attempted to detect benzaldehyde (Bz) using an anti-Bz monoclonal antibody (Bz-Ab) and a surface plasmon resonance (SPR) sensor. We fabricated two types of sensor chips using self-assembled monolayers (SAMs) and investigated which sensor surface exhibited higher sensitivity. In addition, anti-Bz antibody conjugated with horseradish peroxidase (HRP-Bz-Ab) was used to enhance the SPR signal. A detection limit of ca. 9ng/mL (ppb) was achieved using an immobilized 4-carboxybenzaldehyde sensor surface using SAMs containing ethylene glycol. When the HRP-Bz-Ab concentration was reduced to 30ng/mL, a detection limit of ca. 4ng/mL (ppb) was achieved for Bz.

  20. Crystal structures of copper(II) complexes of 2-formylpyridine substituted thiosemicarbazones; the first example of a coordinated thiosemicarbazone with a thiol function

    NASA Astrophysics Data System (ADS)

    West, D. X.; Swearingen, J. K.; Romack, T. J.; Billeh, I. S.; Jasinski, J. P.; Li, Y.; Staples, R. J.

    2001-08-01

    The crystal structures of two 5-coordinate copper(II) complexes containing neutral, tridentate 2-formylpyridine N(4)-substituted thiosemicarbazones have been determined. 2-Formylpyridine N(4)-cyclohexylthiosemicarbazone, HFo4CHex coordinates via the pyridine nitrogen, imine nitrogen and thione sulfur with two chloro ligands to produce [Cu(HFo4CHex)Cl 2]. Similarly, 2-formylpyridine 3-(4-methylpiperazine)thiosemicarbazone, HFoppz4M, produces [Cu(HFoppz4M)Cl 2] with one major difference; rather than the expected thione form of the thiosemicarbazone moiety, it coordinates as the thiol isomer. Both complexes are close to a square pyramid structure with axial and equatorial chloro ligands and the thiosemicarbazone moieties of both ligands nearly planar. Also included is the crystal structure of N-cyclohexylthiosemicarbazide, CHextsc.

  1. Synthesis and characterization of mixed-ligand diimine-piperonal thiosemicarbazone complexes of ruthenium(II): Biophysical investigations and biological evaluation as anticancer and antibacterial agents

    NASA Astrophysics Data System (ADS)

    Beckford, Floyd A.; Thessing, Jeffrey; Shaloski, Michael, Jr.; Canisius Mbarushimana, P.; Brock, Alyssa; Didion, Jacob; Woods, Jason; Gonzalez-Sarras, Antonio; Seeram, Navindra P.

    2011-04-01

    We have used a novel microwave-assisted method developed in our laboratories to synthesize a series of ruthenium-thiosemicarbazone complexes. The new thiosemicarbazone ligands are derived from benzo[ d][1,3]dioxole-5-carbaldehyde (piperonal) and the complexes are formulated as [(diimine) 2Ru(TSC)](PF 6) 2 (where the TSC is the bidentate thiosemicarbazone ligand). The diimine in the complexes is either 2,2'-bipyridine or 1,10-phenanthroline. The complexes have been characterized by spectroscopic means (NMR, IR and UV-Vis) as well as by elemental analysis. We have studied the biophysical characteristics of the complexes by investigating their anti-oxidant ability as well as their ability to disrupt the function of the human topoisomerase II enzyme. The complexes are moderately strong binders of DNA with binding constants of 10 4 M -1. They are also strong binders of human serum albumin having binding constants on the order of 10 4 M -1. The complexes show good in vitro anticancer activity against human colon cancer cells, Caco-2 and HCT-116 and indeed show some cytotoxic selectivity for cancer cells. The IC 50 values range from 7 to 159 ?M (after 72 h drug incubation). They also have antibacterial activity against Gram-positive strains of pathogenic bacteria with IC 50 values as low as 10 ?M; little activity was seen against Gram-negative strains. It has been established that all the compounds are catalytic inhibitors of human topoisomerase II.

  2. Synthesis of a Sugar-Based Thiosemicarbazone Series and Structure-Activity Relationship versus the Parasite Cysteine Proteases Rhodesain, Cruzain, and Schistosoma mansoni Cathepsin B1

    PubMed Central

    Fonseca, Nayara Cristina; da Cruz, Luana Faria; da Silva Villela, Filipe; do Nascimento Pereira, Glacia Aparecida; de Siqueira-Neto, Jair Lage; Kellar, Danielle; Suzuki, Brian M.; Ray, Debalina; de Souza, Thiago Belarmino; Alves, Ricardo Jos; Jnior, Policarpo Ademar Sales; Romanha, Alvaro Jos; Murta, Silvane Maria Fonseca; McKerrow, James H.; Caffrey, Conor R.; de Oliveira, Renata Barbosa

    2015-01-01

    The pressing need for better drugs against Chagas disease, African sleeping sickness, and schistosomiasis motivates the search for inhibitors of cruzain, rhodesain, and Schistosoma mansoni CB1 (SmCB1), the major cysteine proteases from Trypanosoma cruzi, Trypanosoma brucei, and S. mansoni, respectively. Thiosemicarbazones and heterocyclic analogues have been shown to be both antitrypanocidal and inhibitory against parasite cysteine proteases. A series of compounds was synthesized and evaluated against cruzain, rhodesain, and SmCB1 through biochemical assays to determine their potency and structure-activity relationships (SAR). This approach led to the discovery of 6 rhodesain, 4 cruzain, and 5 SmCB1 inhibitors with 50% inhibitory concentrations (IC50s) of ?10 ?M. Among the compounds tested, the thiosemicarbazone derivative of peracetylated galactoside (compound 4i) was discovered to be a potent rhodesain inhibitor (IC50 = 1.2 1.0 ?M). The impact of a range of modifications was determined; removal of thiosemicarbazone or its replacement by semicarbazone resulted in virtually inactive compounds, and modifications in the sugar also diminished potency. Compounds were also evaluated in vitro against the parasites T. cruzi, T. brucei, and S. mansoni, revealing active compounds among this series. PMID:25712353

  3. Indole-7-carbaldehyde thiosemicarbazone as a flexidentate ligand toward ZnII, CdII, PdII and PtII ions: cytotoxic and apoptosis-inducing properties of the PtII complex.

    PubMed

    Ibrahim, Abeer A; Khaledi, Hamid; Hassandarvish, Pouya; Mohd Ali, Hapipah; Karimian, Hamed

    2014-03-14

    A new thiosemicarbazone (LH2) derived from indole-7-carbaldehyde was synthesized and reacted with Zn(II), Cd(II), Pd(II) and Pt(II) salts. The reactions with zinc and cadmium salts in 2 : 1 (ligand-metal) molar ratio afforded complexes of the type MX2(LH2)2, (X = Cl, Br or OAc), in which the thiosemicarbazone acts as a neutral S-monodentate ligand. In the presence of potassium hydroxide, the reaction of LH2 with ZnBr2 resulted in deprotonation of the thiosemicarbazone at the hydrazine and indole nitrogens to form Zn(L)(CH3OH). The reaction of LH2 with K2PdCl4 in the presence of triethylamine, afforded Pd(L)(LH2) which contains two thiosemicarbazone ligands: one being dianionic N,N,S-tridentate while the other one is neutral S-monodentate. When PdCl2(PPh3)2 was used as the Pd(II) ion source, Pd(L)(PPh3) was obtained. In a similar manner, the analogous platinum complex, Pt(L)(PPh3), was synthesized. The thiosemicarbazone in the latter two complexes behaves in a dianionic N,N,S-tridentate fashion. The platinum complex was found to have significant cytotoxicity toward four cancer cells lines, namely MDA-MB-231, MCF-7, HT-29, and HCT-116 but not toward the normal liver WRL-68 cell line. The apoptosis-inducing properties of the Pt complex was explored through fluorescence microscopy visualization, DNA fragmentation analysis and propidium iodide flow cytometry. PMID:24442181

  4. Crystal structure of 4-hydroxy-3-methoxybenzaldehyde 4-methylthiosemicarbazone methanol monosolvate

    PubMed Central

    de Oliveira, Adriano Bof; Beck, Johannes; Landvogt, Christian; Feitosa, Brbara Regina Santos

    2015-01-01

    In the title solvate, C15H15N3O2SCH3OH, the thiosemicarbazone molecule is approximately planar; the maximum deviation from the mean plane is 0.4659?(14)? and the dihedral angle between the aromatic rings is 9.83?(8). This conformation is supported by an intramolecular NH?N hydrogen bond. In the crystal, the thiosemicarbazone molecules are linked into dimers by pairs of NH?S hydrogen bonds, thereby generating R 2 2(8) loops. The methanol solvent molecule bonds to the thiosemicarbazone molecule through a bifurcated OH?(O,O) hydrogen bond and also accepts an OH?O link from the thiosemicarbazone molecule. Together, these links generate a three-dimensional network. PMID:25995922

  5. Crystal structure of 4-hy-droxy-3-meth-oxy-benzaldehyde 4-methyl-thio-semi-carbazone methanol monosolvate.

    PubMed

    de Oliveira, Adriano Bof; Beck, Johannes; Landvogt, Christian; Feitosa, Brbara Regina Santos

    2015-05-01

    In the title solvate, C15H15N3O2SCH3OH, the thio-semicarbazone mol-ecule is approximately planar; the maximum deviation from the mean plane is 0.4659?(14)? and the dihedral angle between the aromatic rings is 9.83?(8). This conformation is supported by an intra-molecular N-H?N hydrogen bond. In the crystal, the thio-semicarbazone mol-ecules are linked into dimers by pairs of N-H?S hydrogen bonds, thereby generating R 2 (2)(8) loops. The methanol solvent mol-ecule bonds to the thio-semicarbazone mol-ecule through a bifurcated O-H?(O,O) hydrogen bond and also accepts an O-H?O link from the thio-semicarbazone mol-ecule. Together, these links generate a three-dimensional network. PMID:25995922

  6. Antifungal activity of redox-active benzaldehydes that target cellular antioxidation

    PubMed Central

    2011-01-01

    Background Disruption of cellular antioxidation systems should be an effective method for control of fungal pathogens. Such disruption can be achieved with redox-active compounds. Natural phenolic compounds can serve as potent redox cyclers that inhibit microbial growth through destabilization of cellular redox homeostasis and/or antioxidation systems. The aim of this study was to identify benzaldehydes that disrupt the fungal antioxidation system. These compounds could then function as chemosensitizing agents in concert with conventional drugs or fungicides to improve antifungal efficacy. Methods Benzaldehydes were tested as natural antifungal agents against strains of Aspergillus fumigatus, A. flavus, A. terreus and Penicillium expansum, fungi that are causative agents of human invasive aspergillosis and/or are mycotoxigenic. The yeast Saccharomyces cerevisiae was also used as a model system for identifying gene targets of benzaldehydes. The efficacy of screened compounds as effective chemosensitizers or as antifungal agents in formulations was tested with methods outlined by the Clinical Laboratory Standards Institute (CLSI). Results Several benzaldehydes are identified having potent antifungal activity. Structure-activity analysis reveals that antifungal activity increases by the presence of an ortho-hydroxyl group in the aromatic ring. Use of deletion mutants in the oxidative stress-response pathway of S. cerevisiae (sod1?, sod2?, glr1?) and two mitogen-activated protein kinase (MAPK) mutants of A. fumigatus (sakA?, mpkC?), indicates antifungal activity of the benzaldehydes is through disruption of cellular antioxidation. Certain benzaldehydes, in combination with phenylpyrroles, overcome tolerance of A. fumigatus MAPK mutants to this agent and/or increase sensitivity of fungal pathogens to mitochondrial respiration inhibitory agents. Synergistic chemosensitization greatly lowers minimum inhibitory (MIC) or fungicidal (MFC) concentrations. Effective inhibition of fungal growth can also be achieved using combinations of these benzaldehydes. Conclusions Natural benzaldehydes targeting cellular antioxidation components of fungi, such as superoxide dismutases, glutathione reductase, etc., effectively inhibit fungal growth. They possess antifungal or chemosensitizing capacity to enhance efficacy of conventional antifungal agents. Chemosensitization can reduce costs, abate resistance, and alleviate negative side effects associated with current antifungal treatments. PMID:21627838

  7. Eco-Friendly Synthesis of Some Thiosemicarbazones and Their Applications as Intermediates for 5-Arylazothiazole Disperse Dyes.

    PubMed

    Gaffer, Hatem E; Khalifa, Mohamed E

    2015-01-01

    The solid-solid reactions of thiosemicarbazide with 4-formylantipyrine, 2-acetylpyrrole and camphor were performed to afford the thiosemicarbazones 1-3 which underwent hetero-cyclization with phenacyl bromide to furnish the corresponding thiazole derivatives 4-6. The yields of the reactions are quantitative in all cases and the products do not require further purification. A series of 5-arylazo-2-(substituted ylidene-hydrazinyl)-thiazole dyes 7-9 was then prepared by diazo coupling of thiazole derivatives 4-6 with several diazonium chlorides. The synthesized dyes were applied as disperse dyes for dyeing polyester fabric. The dyed fabrics exhibit good washing, perspiration, sublimation and light fastness properties, with little variation in their moderate to good rubbing fastness. PMID:26690111

  8. The microwave and infrared spectroscopy of benzaldehyde: Conflict between theory and experimental deductions

    NASA Astrophysics Data System (ADS)

    Speakman, Lucas D.; Papas, Brian N.; Woodcock, H. Lee; Schaefer, Henry F.

    2004-03-01

    Recently, it has been proposed that ab initio calculations cannot accurately treat molecules comprised of a benzene ring with a ?-conjugated substituent, for example, benzaldehyde. Theoretical predictions of the benzaldehyde barrier to internal rotation are typically a factor of 2 too high in comparison to the experimental values of 4.67 (infared) and 4.90 (microwave) kcal mol-1. However, both experiments use Pitzer's 1946 model to compute the reduced moment of inertia and employ the experimentally observed torsional frequency to deduce benzaldehyde's rotational barrier. When Pitzer's model is applied to a system with a nonconjugated functional group, such as phenol, the model and theoretical values are in close agreement. Therefore, we conclude the model may not account for conjugation between the substituent and the ?-system of benzene. The experimental values of the benzaldehyde rotational barrier are therefore misleading. The true rotational barrier lies closer to the theoretically extrapolated limit of 7.7 kcal mol-1, based on coupled cluster theory.

  9. Serotonin Mediates a Learned Increase in Attraction to High Concentrations of Benzaldehyde in Aged "C. elegans"

    ERIC Educational Resources Information Center

    Tsui, David; van der Kooy, Derek

    2008-01-01

    We utilized olfactory-mediated chemotaxis in "Caenorhabditis elegans" to examine the effect of aging on information processing and animal behavior. Wild-type (N2) young adults (day 4) initially approach and eventually avoid a point source of benzaldehyde. Aged adult animals (day 7) showed a stronger initial approach and a delayed avoidance to

  10. Serotonin Mediates a Learned Increase in Attraction to High Concentrations of Benzaldehyde in Aged "C. elegans"

    ERIC Educational Resources Information Center

    Tsui, David; van der Kooy, Derek

    2008-01-01

    We utilized olfactory-mediated chemotaxis in "Caenorhabditis elegans" to examine the effect of aging on information processing and animal behavior. Wild-type (N2) young adults (day 4) initially approach and eventually avoid a point source of benzaldehyde. Aged adult animals (day 7) showed a stronger initial approach and a delayed avoidance to…

  11. Antifungal activity of redox-active benzaldehydes that target cellular antioxidation

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Many pathogenic fungi are becoming resistant to currently available drugs. Disruption of cellular antioxidation systems should be an effective method for control of fungal pathogens. Such disruption can be achieved with redox-active compounds. The aim of this study was to identify benzaldehydes that...

  12. Chemo-sensitization of fungal pathogens to antimicrobial agents using benzaldehyde analogs

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Activity of conventional antifungal agents, fludioxonil, strobilurin and antimycinA, which target the oxidative and osmotic stress response systems, was elevated by co-application of certain analogs of benzaldehyde. Fungal tolerance to 2,3-dihydroxybenzaldehyde or 2,3-dihydroxybenzoic acid was foun...

  13. Supramolecular interactions in biologically relevant compounds. 2-Pyrazineformamide thiosemicarbazones and some products of their cyclization

    NASA Astrophysics Data System (ADS)

    Castiñeiras, Alfonso; García-Santos, Isabel; Nogueiras, Silvia; Rodríguez-González, Iria; Rodríguez-Riobó, Raúl

    2014-09-01

    Reaction of 2-cyanopyrazine with thiosemicarbazide or N-methylthiosemicarbazide afforded the (Z)-2-(amino(pyrazin-2-yl)methylene)hydrazinecarbothioamide (HPzAm4DH) and (Z)-2-(amino(pyrazin-2-yl)methylene)-N-methylhydrazine carbothioamide (HPzAm4M), respectively. (2Z,N‧E)-N‧-(4-Oxothiazolidin-2-ylidene)pyrazine-2-carbohydrazonamide (HPzAmot, 5) and (2Z,N‧E)-N‧-(3-methyl-4-oxothiazolidin-2-ylidene)pyrazine-2-carbohydrazonamide (MPzAmot, 7) have been synthesized from these thiosemicarbazones with chloroacetic or bromoacetic acids, using a conventional synthetic methodology and microwave-assisted organic reaction enhancement. The crystal structures of the thiosemicarbazones and their solvates [HPzAm4DHṡ1/2 MeOH (1), HPzAm4DHṡH2O (2), HPzAm4M (3), HPzAm4Mṡ2H2O (4)] and the 1,3-thiazolidin-4-ones (5 and 7) have been studied by X-ray diffractometry. All of the compounds were characterized by elemental analysis, mass spectrometry, FT-IR and 1H and 13C NMR spectroscopy. Several by-products have also been isolated in a crystalline form, namely 3-((Z,E)-N‧-(4-oxothiazolidin-2-ylidene)carbamohydrazonium-yl)pyrazin-1-ium dibromide monohydrate, (H3PzAmot)Br2ṡH2O (6), 2-((5-(pyrazin-2-yl)-1H-1,2,4-triazol-3-yl)thio)acetic acid, (H2Pz124ttAc) (8), 2-amino-5-(pyrazin-2-yl)-1,3,4-thiadiazol-3-ium chloride monohydrate, (HPz134tda)ClṡH2O (9), and 2-(methylamino)-5-(pyrazin-2-yl)-1,3,4-thiadiazol-3-ium chloride N-methyl-5-(pyrazin-2-yl)-1,3,4-thiadiazol-2-amine solvate, (HMPz134tda)Clṡ(MPz134tda) (10). The structures of these compounds were also analyzed by X-ray diffractometry. The microwave-assisted organic reaction method for synthesis is easy, convenient, and ecofriendly when compared to the traditional synthetic methods. Crystal analysis revealed that the compounds have extended 3D supramolecular networks through high levels of H-bonding and weak molecular interactions between the molecular moieties and solvent molecules. The novel synthons, which are sustained by Nsbnd H⋯N and Nsbnd H⋯O hydrogen bonding and other weak interactions, have been shown to assemble with 1,3-thizolidine-4-ones, 1,2,4-trizole, or 1,3,4-thiadiazole derivatives in a zigzag or herringbone architecture.

  14. Investigation of the biological properties of (hetero)aromatic thiosemicarbazones.

    PubMed

    Serda, Maciej; Mrozek-Wilczkiewicz, Anna; Jampilek, Josef; Pesko, Matus; Kralova, Katarina; Vejsova, Marcela; Musiol, Robert; Ratuszna, Alicja; Polanski, Jaroslaw

    2012-01-01

    Two series of thiosemicarbazone-based iron chelators (twenty-seven compounds) were designed and synthesized using a microwave-assisted approach. Quinoline and halogenated phenyl were selected as parent scaffolds on the basis of a similarity search. The lipophilicity of the synthesized compounds was measured using HPLC and then calculated. Primary in vitro screening of the synthesized compounds was performed against eight pathogenic fungal strains. Only a few compounds showed moderate activity against fungi, and (E)-2-(quinolin-2-ylvinyl)-N,N-dimethylhydrazine-carbothioamide appeared to be more effective than fluconazole against most of the fungal strains tested. Antiproliferative activity was measured using a human colon cancer cell line (HCT-116). Several of the tested compounds showed submicromolar antiproliferative activity. Compounds were also tested for their activity related to the inhibition of photosynthetic electron transport (PET) in spinach (Spinacia oleracea L.) chloroplasts. The structure-activity relationships are discussed for all of the compounds. PMID:23151918

  15. Half-sandwich rutheniumarene complexes with thiosemicarbazones: synthesis and biological evaluation of [(??-p-cymene)Ru(piperonal thiosemicarbazones)Cl]Cl complexes.

    PubMed

    Beckford, Floyd; Dourth, Deidra; Shaloski, Michael; Didion, Jacob; Thessing, Jeffrey; Woods, Jason; Crowell, Vernon; Gerasimchuk, Nikolay; Gonzalez-Sarras, Antonio; Seeram, Navindra P

    2011-08-01

    The synthesis and characterization of a number of organometallic ruthenium(II) complexes containing a series of bidentate thiosemicarbazone ligands derived from piperonal is reported. The structure of compounds have been confirmed by spectroscopic analysis (IR and NMR) as well as X-ray crystallographic analysis of [(??-p-cymene)Ru(pPhTSC)Cl]Cl (4) (pPhTSC is piperonal-N(4)-phenylthiosemicarbazone). The interaction of the complexes ([(??-p-cymene)Ru(pEtTSC)Cl]Cl) (3) (pEtTSC is piperonal-N(4)-ethylthiosemicarbazone) and 4 with calf thymus DNA, human serum albumin (HSA) and pBR322 plasmid DNA were studied by spectroscopic, gel electrophoresis and hydrodynamic methods. The apparent binding constant for the interaction with DNA was determined to be 3.9710 M? and 4.0710 M? at 293 K for 3 and 4 respectively. The complexes bind strongly to HSA with binding constants of 2.9410? M? and 12.210? M? at 296 K for 3 and 4 respectively. The in vitro anticancer activity of 3 and 4 has been evaluated against two human colon cancer cell line (HCT-116 and Caco-2) with IC50 values in the range of 26150 ?M. Both 3 and 4 show good activity as a catalytic inhibitor of human topoisomerase II at concentrations as low as 20 ?M. The proficiency of 3 and 4 to act as antibacterial agents was also evaluated against six pathogenic bacterial strains with the best activity seen against Gram-positive strains. PMID:21666776

  16. Half-sandwich ruthenium-arene complexes with thiosemicarbazones: Synthesis and biological evaluation of [(?6-p-cymene)Ru(piperonal thiosemicarbazones)Cl]Cl complexes

    PubMed Central

    Dourth, Deidra; Shaloski, Michael; Didion, Jacob; Thessing, Jeffrey; Woods, Jason; Crowell, Vernon; Gerasimchuk, Nikolay; Gonzalez-Sarras, Antonio; Seeram, Navindra P.

    2011-01-01

    The synthesis and characterization of a number of organometallic ruthenium(II) complexes containing a series of bidentate thiosemicarbazone ligands derived from piperonal is reported. The structure of compounds have been confirmed by spectroscopic analysis (IR and NMR) as well as X-ray crystallographic analysis of [(?6-p-cymene)Ru(pPhTSC)Cl]Cl (4) (pPhTSC is piperonal-N(4)-phenylthiosemicarbazone). The interaction of the complexes ([(?6-p-cymene)Ru(pEtTSC)Cl]Cl) (3) (pEtTSC is piperonal-N(4)-ethylthiosemicarbazone) and 4 with calf thymus DNA, human serum albumin (HSA) and pBR322 plasmid DNA were studied by spectroscopic, gel electrophoresis and hydrodynamic methods. The apparent binding constant for the interaction with DNA was determined to be 3.97 103 M?1 and 4.07 103 M?1 at 293 K for 3 and 4 respectively. The complexes bind strongly to HSA with binding constants of 2.94 104 M?1 and 12.2 104 M?1 at 296 K for 3 and 4 respectively. The in vitro anticancer activity of 3 and 4 has been evaluated against two human colon cancer cell line (HCT-116 and Caco-2) with IC50 values in the range 26 150 M. Both 3 and 4 show good activity as a catalytic inhibitor of human topoisomerase II at concentrations as low as 20 M. The proficiency of 3 and 4 to act as antibacterial agents was also evaluated against six pathogenic bacterial strains with the best activity seen against Gram-positive strains. PMID:21666776

  17. Benzyl Derivatives with in Vitro Binding Affinity for Human Opioid Receptors and Cannabinoid Receptors from the Fungus Eurotium repens

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Bioassay-guided fractionation of the fungus Eurotium repens resulted in the isolation of two benzyl derivatives, repenol A (1) and repenol B (2). Seven known secondary metabolites were also isolated including five benzaldehyde compounds, flavoglaucin (3), tetrahydroauroglaucin (4), dihydroauroglauci...

  18. Spectral studies of copper(II) complexes of 6-(3-thienyl) pyridine-2-thiosemicarbazone

    SciTech Connect

    Mahjoub, Omima Abdalla; Farina, Yang

    2014-09-03

    Two novel copper(II) complexes [Cu(HL)Cl]Cl.H{sub 2}O (1) and [Cu(L)NO{sub 3}]Ðœ‡H{sub 2}O (2) of the three NNS donor thiosemicarbazone ligand 6-(3-thienyl) pyridine-2-thiosemicarbazone have been synthesized. The ligand and its copper(II) complexes were characterized by elemental analysis (C, H, N, and S), FT-IR, UV-visible, magnetic susceptibility and molar conductance. The thiosemicarbazone is present either as the thione form in complex 1 or as thiol form in complex 2 and is coordinated to copper(II) atom via the pyridine nitrogen atom, the azomethine nitrogen atom and the sulfur atom. The physicochemical and spectral data suggest square planar geometry for copper(II) atoms.

  19. Association of Polymorphisms in Odorant-Binding Protein Genes With Variation in Olfactory Response to Benzaldehyde in Drosophila

    PubMed Central

    Wang, Ping; Lyman, Richard F.; Shabalina, Svetlana A.; Mackay, Trudy F. C.; Anholt, Robert R. H.

    2007-01-01

    Adaptive evolution of animals depends on behaviors that are essential for their survival and reproduction. The olfactory system of Drosophila melanogaster has emerged as one of the best characterized olfactory systems, which in addition to a family of odorant receptors, contains an approximately equal number of odorant-binding proteins (OBPs), encoded by a multigene family of 51 genes. Despite their abundant expression, little is known about their role in chemosensation, largely due to the lack of available mutations in these genes. We capitalized on naturally occurring mutations (polymorphisms) to gain insights into their functions. We analyzed the sequences of 13 Obp genes in two chromosomal clusters in a population of wild-derived inbred lines, and asked whether polymorphisms in these genes are associated with variation in olfactory responsiveness. Four polymorphisms in 3 Obp genes exceeded the statistical permutation threshold for association with responsiveness to benzaldehyde, suggesting redundancy and/or combinatorial recognition by these OBPs of this odorant. Model predictions of alternative pre-mRNA secondary structures associated with polymorphic sites suggest that alterations in Obp mRNA structure could contribute to phenotypic variation in olfactory behavior. PMID:17720903

  20. Growth and characterization of novel organic 3-Hydroxy Benzaldehyde-N-methyl 4 Stilbazolium Tosylate crystals for NLO applications

    NASA Astrophysics Data System (ADS)

    Jagannathan, K.; Umarani, P.; Ratchagar, V.; Ramesh, V.; Kalainathan, S.

    2016-01-01

    The 3-Hydroxy Benzaldehyde-N-methyl 4-Stilbazolium Tosylate (3- HBST) is a new organic NLO crystal and it is a new derivative in stilbazolium tosylate family. In this work we have synthesized 3-HBST and the single crystal was grown by conventional slow cooling method. The structure and lattice parameters of the grown crystal were determined by the single crystal X-ray diffraction (XRD) technique and it is exhibiting good crystalline nature which is observed from the powder XRD. In order to check the crystalline quality the rocking curve was recorded using multi crystal X-ray diffractometer. The functional groups were identified from both FTIR and NMR spectral analyses. The π-π* and n-π* optical transition energy levels were estimated from the absorption peaks. The NLO property was confirmed by measuring relative SHG efficiency by Kurtz powder test; it shows 24 times higher SHG efficiency than that of urea. In order to test the mechanical stability the Vickers and Knoop micro hardness measurement were carried out and found that the micro hardness number decreases with increasing load. The melting point was determined from Differential Scanning Colorimetry (DSC).

  1. Growth and characterization of novel organic 3-Hydroxy Benzaldehyde-N-methyl 4 Stilbazolium Tosylate crystals for NLO applications.

    PubMed

    Jagannathan, K; Umarani, P; Ratchagar, V; Ramesh, V; Kalainathan, S

    2016-01-15

    The 3-Hydroxy Benzaldehyde-N-methyl 4-Stilbazolium Tosylate (3- HBST) is a new organic NLO crystal and it is a new derivative in stilbazolium tosylate family. In this work we have synthesized 3-HBST and the single crystal was grown by conventional slow cooling method. The structure and lattice parameters of the grown crystal were determined by the single crystal X-ray diffraction (XRD) technique and it is exhibiting good crystalline nature which is observed from the powder XRD. In order to check the crystalline quality the rocking curve was recorded using multi crystal X-ray diffractometer. The functional groups were identified from both FTIR and NMR spectral analyses. The π-π* and n-π* optical transition energy levels were estimated from the absorption peaks. The NLO property was confirmed by measuring relative SHG efficiency by Kurtz powder test; it shows 24 times higher SHG efficiency than that of urea. In order to test the mechanical stability the Vickers and Knoop micro hardness measurement were carried out and found that the micro hardness number decreases with increasing load. The melting point was determined from Differential Scanning Colorimetry (DSC). PMID:26476071

  2. The Cytotoxicity of Benzaldehyde Nitrogen Mustard-2-Pyridine Carboxylic Acid Hydrazone Being Involved in Topoisomerase II? Inhibition

    PubMed Central

    Fu, Yun; Zhou, Sufeng; Liu, Youxun; Yang, Yingli; Sun, Xingzhi; Li, Changzheng

    2014-01-01

    The antitumor property of iron chelators and aromatic nitrogen mustard derivatives has been well documented. Combination of the two pharmacophores in one molecule in drug designation is worth to be explored. We reported previously the syntheses and preliminary cytotoxicity evaluation of benzaldehyde nitrogen mustard pyridine carboxyl acid hydrazones (BNMPH) as extended study, more tumor cell lines (IC50 for HepG2: 26.1 3.5??M , HCT-116: 57.5 5.3??M, K562: 48.2 4.0??M, and PC-12: 19.4 2.2??M) were used to investigate its cytotoxicity and potential mechanism. In vitro experimental data showed that the BNMPH chelating Fe2+ caused a large number of ROS formations which led to DNA cleavage, and this was further supported by comet assay, implying that ROS might be involved in the cytotoxicity of BNMPH. The ROS induced changes of apoptosis related genes, but the TFR1 and NDRG1 metastatic genes were not obviously regulated, prompting that BNMPH might not be able to deprive Fe2+ of ribonucleotide reductase. The BNMPH induced S phase arrest was different from that of iron chelators (G1) and alkylating agents (G2). BNMPH also exhibited its inhibition of human topoisomerase II?. Those revealed that the cytotoxic mechanism of the BNMPH could stem from both the topoisomerase II inhibition, ROS generation and DNA alkylation. PMID:24995306

  3. Probing the Active Center of Benzaldehyde Lyase with Substitutions and the Pseudosubstrate Analogue Benzoylphosphonic Acid Methyl Ester

    SciTech Connect

    Brandt, Gabriel S.; Nemeria, Natalia; Chakraborty, Sumit; McLeish, Michael J.; Yep, Alejandra; Kenyon, George L.; Petsko, Gregory A.; Jordan, Frank; Ringe, Dagmar

    2008-07-28

    Benzaldehyde lyase (BAL) catalyzes the reversible cleavage of (R)-benzoin to benzaldehyde utilizing thiamin diphosphate and Mg{sup 2+} as cofactors. The enzyme is important for the chemoenzymatic synthesis of a wide range of compounds via its carboligation reaction mechanism. In addition to its principal functions, BAL can slowly decarboxylate aromatic amino acids such as benzoylformic acid. It is also intriguing mechanistically due to the paucity of acid-base residues at the active center that can participate in proton transfer steps thought to be necessary for these types of reactions. Here methyl benzoylphosphonate, an excellent electrostatic analogue of benzoylformic acid, is used to probe the mechanism of benzaldehyde lyase. The structure of benzaldehyde lyase in its covalent complex with methyl benzoylphosphonate was determined to 2.49 {angstrom} (Protein Data Bank entry 3D7K) and represents the first structure of this enzyme with a compound bound in the active site. No large structural reorganization was detected compared to the complex of the enzyme with thiamin diphosphate. The configuration of the predecarboxylation thiamin-bound intermediate was clarified by the structure. Both spectroscopic and X-ray structural studies are consistent with inhibition resulting from the binding of MBP to the thiamin diphosphate in the active centers. We also delineated the role of His29 (the sole potential acid-base catalyst in the active site other than the highly conserved Glu50) and Trp163 in cofactor activation and catalysis by benzaldehyde lyase.

  4. Quinoline-2-carboxaldehyde thiosemicarbazones and their Cu(II) and Ni(II) complexes as topoisomerase IIa inhibitors.

    PubMed

    Bisceglie, Franco; Musiari, Anastasia; Pinelli, Silvana; Alinovi, Rossella; Menozzi, Ilaria; Polverini, Eugenia; Tarasconi, Pieralberto; Tavone, Matteo; Pelosi, Giorgio

    2015-11-01

    A series of quinoline-2-carboxaldehyde thiosemicarbazones and their copper(II) and nickel(II) complexes were synthesized and characterized. In all complexes the ligands are in the E configuration with respect to the imino bond and behave as terdentate. The copper(II) complexes form square planar derivatives with one molecule of terdentate ligand and chloride ion. A further non-coordinated chloride ion compensates the overall charge. Nickel(II) ions form instead octahedral complexes with two ligands for each metal ion, independently from the stoichiometric metal:ligand ratio used in the synthesis. Ligands and complexes were tested for their antiproliferative properties on histiocytic lymphoma cell line U937. Copper(II) derivatives are systematically more active than the ligands and the nickel complexes. All copper derivatives result in inhibiting topoisomerase IIa in vitro. Computational methods were used to propose a model to explain the different extent of inhibition presented by these compounds. The positive charge of the dissociated form of the copper complexes may play a key role in their action. PMID:26335598

  5. Crystal structure of 4-(4-meth-oxy-phen-oxy)benzaldehyde.

    PubMed

    Schfer, Andreas; Iovkova-Berends, Ljuba; Gilke, Stefan; Kossmann, Paul; Preut, Hans; Hiersemann, Martin

    2015-12-01

    The title compound, C14H12O3, was synthesized via the nucleophilic addition of 4-meth-oxy-phenol to 4-fluoro-benzaldehyde. The dihedral angle between the least-squares planes of the benzene rings is 71.52?(3) and the C-O-C angle at the central O atom is 118.82?(8). In the crystal, weak C-H?O hydrogen bonds link the molecules to generate supra-molecular layers in the bc plane. The layers are linked by weak C-H?? inter-actions. PMID:26870476

  6. Crystal structure of 4-(4-methoxyphenoxy)benzaldehyde

    PubMed Central

    Schfer, Andreas; Iovkova-Berends, Ljuba; Gilke, Stefan; Kossmann, Paul; Preut, Hans; Hiersemann, Martin

    2015-01-01

    The title compound, C14H12O3, was synthesized via the nucleophilic addition of 4-methoxyphenol to 4-fluorobenzaldehyde. The dihedral angle between the least-squares planes of the benzene rings is 71.52?(3) and the COC angle at the central O atom is 118.82?(8). In the crystal, weak CH?O hydrogen bonds link the molecules to generate supramolecular layers in the bc plane. The layers are linked by weak CH?? interactions. PMID:26870476

  7. The effect of metal-support interactions on the hydrogenation of benzaldehyde and benzyl alcohol

    SciTech Connect

    Vannice, M.A.; Poondi, D.

    1997-07-01

    The hydrogenation of benzaldehyde hydrogenation on Pt/TiO{sub 2} after a high-temperature reduction (HTR) step, compared to either Pt/TiO{sub 2} after a low-temperature reduction (LTR) step, Pt/SiO{sub 2} or Pt/Al{sub 2}O{sub 3} is discussed. Pt/TiO{sub 2} (HTR) retained a selectivity to benzyl alcohol of 100% up to conversions of 80%, whereas significant amounts of toluene and benzene began to be formed at conversions above 20% with the other Pt catalysts, including Pt powder. 39 refs., 6 figs., 7 tabs.

  8. Effect of benzaldehyde on the electrodeposition and corrosion properties of Ni-W alloys

    NASA Astrophysics Data System (ADS)

    Pramod Kumar, U.; Kennady, C. Joseph

    2015-10-01

    The effect of different concentrations of benzaldehyde on the electrodeposition of Ni-W alloy coatings on a mild steel substrate from a citrate electrolyte was investigated in this study. The electrolytic alkaline bath (pH 8.0) contained stoichiometric amounts of nickel sulfate, sodium tungstate, and trisodium citrate as precursors. The corrosion resistance of the Ni-W-alloy-coated specimens in 0.2 mol/L H2SO4 was studied using various electrochemical techniques. Tafel polarization studies reveal that the alloy coatings obtained from the bath containing 50 ppm benzaldehyde exhibit a protection efficiency of 95.33%. The corrosion rate also decreases by 21.5 times compared with that of the blank. A higher charge-transfer resistance of 1159.40 Ω·cm2 and a lower double-layer capacitance of 29.4 μF·cm-2 further confirm the better corrosion resistance of the alloy coating. X-ray diffraction studies reveal that the deposits on the mild steel surface are consisted of nanocrystals. A lower surface roughness value ( R max) of the deposits is confirmed by atomic force microscopy.

  9. Investigation of the l-phenylacetylcarbinol process to substituted benzaldehydes of interest.

    PubMed

    Maroney, Kerrie Anne N; Culshaw, Peter N; Wermuth, Urs D; Cresswell, Sarah L

    2014-02-01

    The large scale industrial manufacture of the nasal decongestant pseudoephedrine is typically carried out by the reductive amination of l-phenylacetylcarbinol (l-PAC), which in turn is produced via the biotransformation of benzaldehyde using yeast. In recent years there has been increasing legislative control of the supply of pseudoephedrine due to it being diverted for the clandestine production of methylamphetamine and there is some evidence that a number of clandestine drug laboratory chemists have considered the application of the l-PAC process to manufacture their own pseudoephedrine. This work examined the use of a number of substituted benzaldehydes for the manufacture of the corresponding substituted l-PAC analogue followed by reductive amination to the corresponding substituted pseudoephedrine/ephedrine analogues. These substituted pseudoephedrine/ephedrine analogues were either reduced or oxidised to determine the feasibility of producing the corresponding methylamphetamine or methcathinone analogues. As a result, the l-PAC process was identified as a viable route for synthesis of substituted methylamphetamines and methcathinones. PMID:24447451

  10. Spectral, IR and magnetic studies of Mn(II), Co(II), Ni(II) and Cu(II) complexes with pyrrole-2-carboxyaldehyde thiosemicarbazone (L).

    PubMed

    Chandra, Sulekh; Kumar, Anil

    2007-11-01

    Mn(II), Co(II), Ni(II) and Cu(II) complexes are synthesized with thiosemicarbazone (L) derived from pyrrole-2-carboxyaldehyde. These complexes are characterized by elemental analysis, molar conductance, magnetic susceptibility measurement, mass, IR, electronic and EPR spectral studies. The molar conductance measurement of the complexes in DMSO indicates that the complexes are non-electrolyte except Co(L)2(NO3)2 and Ni(L)2(NO3)2 complexes which are 1:2 electrolyte. All the complexes are of high-spin type. On the basis of spectral studies an octahedral geometry may be assigned for Mn(II), Co(II) and Ni(II) complexes except Co(L)2(NO3)2 and Ni(L)2(NO3)2 which are of tetrahedral geometry. A tetragonal geometry may be suggested for Cu(II) complexes. PMID:17327142

  11. Quantification of brown dog tick repellent, 2-hexanone and benzaldehyde, release from tick-resistant Beagle dogs, Canis lupus familiaris

    Technology Transfer Automated Retrieval System (TEKTRAN)

    We have recently shown that repellency of the tick Rhipicephalus sanguineus sensu lato by the tick resistant dog breed Beagle is mediated by volatile organic compounds 2-hexanone and benzaldehyde present in Beagle dog odour. Ectoparasite location on animal hosts is affected by variation in odour com...

  12. ANTIMICROBIAL ACTIVITIES OF PHENOLIC BENZALDEHYDES AND BENZOIC ACIDS AGAINST CAMPYLOBACTER JEJUNI, ESCHERICHIA COLI, LISTERIA MONOCYTOGENES, AND SALMONELLA ENTERICA

    Technology Transfer Automated Retrieval System (TEKTRAN)

    We evaluated the bactericidal activities of 70 benzaldehydes and benzoic acids substituted in the benzene ring with zero, one, two, or three hydroxy (OH) and/or methoxy (OCH3) groups in a pH 7 buffer against Escherichia coli O157:H7, Salmonella enterica, Campylobacter jejuni, and Listeria monocytog...

  13. Solvent-free selective photocatalytic oxidation of benzyl alcohol to benzaldehyde by molecular oxygen using 9-phenyl-10-methylacridinium.

    PubMed

    Ohkubo, Kei; Suga, Kyou; Fukuzumi, Shunichi

    2006-05-21

    9-Phenyl-10-methylacridium ion acts as an effective photocatalyst for solvent free selective photocatalytic oxidation of benzyl alcohol to benzaldehyde under visible light irradiation via efficient photoinduced electron transfer from benzyl alcohol to the singlet excited state of the acridinium ion. PMID:16767261

  14. Rationalization of physicochemical characters of oxazolyl thiosemicarbazone analogs towards multi-drug resistant tuberculosis: a QSAR approach.

    PubMed

    Gupta, Revathi A; Gupta, Arun K; Soni, Love K; Kaskhedikar, S G

    2007-08-01

    The emergence of multi-drug resistant (MDR) strains of Mycobacterium tuberculosis and the continuing pandemic of tuberculosis emphasizes the urgent need for the development of new and potent anti-tubercular agents. In an effort to develop new and more effective agents to treat tuberculosis emphasis was focused on quantification of structure-activity relationship of oxazolyl thiosemicarbazone derivatives. The de novo analysis gave insight to some important structural features i.e. nitro group on phenyl ring at R(1) position is optimal for the activity and might be responsible for electronic interaction, while phenyl ring at R position interact with the hydrophobic pocket more effectively as compared to unsubstituted or methyl substituted analogs. Hansch approach offered the understanding and parameterization of interactions of the inhibitor with receptor. Similarly QSAR analysis gave some important physicochemical properties, i.e. empirical aromatic index (ARR) and 3D-MoRSE code value of scattering angle at 8A(-1). These two physicochemical properties shall be helpful in the development of more potent analogs. PMID:17343958

  15. 2-Hy­droxy-4-meth­oxy­benzaldehyde thio­semicarbazone

    PubMed Central

    Hao, Yu-Mei

    2010-01-01

    The title Schiff base compound, C9H11N3O2S, was prepared by the reaction of equimolar quanti­ties of 2-hy­droxy-4-meth­oxy­benzaldehyde with thio­semicarbazide in methanol. The mol­ecule adopts a trans configuration with respect to the azo­methine group and an intra­molecular O—H⋯N hydrogen bond generates an S(6) ring. In the crystal structure, mol­ecules are linked through inter­molecular N—H⋯O and N—H⋯S hydrogen bonds, forming a three-dimensional network. PMID:21588582

  16. Engineering NiO sensitive materials and its ultra-selective detection of benzaldehyde.

    PubMed

    Yang, Fuchao; Guo, Zhiguang

    2016-04-01

    Ongoing interest in oxide semiconductor as components of gas sensing devices is motivated by environmental monitoring and intelligent control. NiO with different precursor solution were synthesized by aqueous chemical deposition and pyrolysis process. Here the method is quite facile, green and free of surfactant. Their morphology, crystal structure and chemical composition have been systemically characterized by various techniques. Interestingly, the microstructures of NiO can be engineered by different nickel salt (nitrate or chloride). These NiO based gas sensors showed substantially enhanced responses to benzaldehyde target analyte and exhibited fast response-recover feature. The observed gas sensing behavior is explained in terms of oxygen ionosorption mechanism. PMID:26803600

  17. Synthesis and antiproliferative activity of some steroidal thiosemicarbazones, semicarbazones and hydrozones.

    PubMed

    Gan, Chunfang; Cui, Jianguo; Su, Shaoyang; Lin, Qifu; Jia, Linyi; Fan, Lianghua; Huang, Yanmin

    2014-09-01

    Steroidal thiosemicarbazones, semicarbazones and hydrazones have received extensive attention of scientists recently because they exhibit some biological activities such as antibacterial, antiviral and anticancer. Using different steroids as starting materials, through different chemical methods, 24 steroidal compounds with thiosemicarbazone, semicarbazone or hydrazone groups in their structures, were synthesized, characterized by IR, NMR and MS. The antiproliferative activity of the compounds was evaluated against human gastric cancer (SGC-7901) and human liver cancer (Bel-7404) cells. The structure-activity relationship of these compounds was discussed. The results showed that compound 3 and 12a-12c exhibited significant inhibitory activity to Bel-7404 cells, and IC50 values of them were 4.2, 11.0, 7.4 and 15.0μM respectively (Cisplatin, IC50: 11.6μM). PMID:24928726

  18. Synthesis and Antiproliferative Activity of Steroidal Thiosemicarbazone Platinum (Pt(II)) Complexes

    PubMed Central

    Huang, Yanmin; Kong, Erbin; Gan, Chunfang; Liu, Zhiping; Lin, Qifu; Cui, Jianguo

    2015-01-01

    Steroidal compounds exhibit particular physiological activities. In this paper, some steroidal thiosemicarbazones platinum (Pt(II)) complexes were synthesized by the condensation of steroidal ketones with thiosemicarbazide using estrone, chenodeoxycholic acid, and 7-deoxycholic acid as starting materials and complexation of steroidal thiosesemicarbazones with Pt(II). The complexes were characterized by IR, NMR, and MS, and their antiproliferative activities were evaluated. The results showed that some steroidal thiosemicarbazones platinum (Pt(II)) complexes displayed moderate cytotoxicity to HeLa and Bel-7404 cells. Thereinto, complex 6 showed an excellent inhibited selectivity to HeLa cells with an IC50 value of 9.2 μM and SI value of 21.7. At the same time, all compounds were almost inactive to HEK293T (normal kidney epithelial cells). The information obtained from the studies may be useful for the design of novel chemotherapeutic drugs. PMID:26635511

  19. Synthesis and in vitro evaluation of gold(I) thiosemicarbazone complexes for antimalarial activity.

    PubMed

    Khanye, Setshaba D; Smith, Gregory S; Lategan, Carmen; Smith, Peter J; Gut, Jiri; Rosenthal, Philip J; Chibale, Kelly

    2010-10-01

    The reaction of thiosemicarbazones (TSCs) with [Au(I)(THT)Cl], THT=tetrahydrothiophene, has been investigated. The resulting gold(I) complexes have been characterized by a range of spectroscopic techniques: NMR spectroscopy, mass spectrometry, microanalysis and infrared spectroscopy. The in vitro antimalarial data for gold(I) TSC complexes suggests that coordination of gold(I) to TSCs enhanced their efficacy against the malaria parasite Plasmodium falciparum and their inhibition of the parasite cysteine protease falcipain-2. PMID:20621360

  20. On the verification of binding modes of p-dimethylaminobenzaldehyde thiosemicarbazone with mercury(II). The solid state studies

    NASA Astrophysics Data System (ADS)

    Trzesowska-Kruszynska, Agata

    2014-08-01

    Two coordination compounds of p-dimethylaminobenzaldehyde thiosemicarbazone, fluorescent chemosensor, have been synthesised from the mercury(II) nitrate and mercury(II) chloride, and subsequently characterised by IR spectroscopy, thermal analysis, as well as single crystal X-ray diffraction technique. The inorganic anion has a distinct influence on binding mode of thiosemicarbazone ligand to Hg(II) ion. In both compounds the metal to ligand stoichiometry is 1:2 and the organic ligands coordinate to Hg ion in the neutral thione form, but they differ in a ligand binding mode and the conformation of the ligand. The crystal packing of mercury(II) nitrate complex with thiosemicarbazone is controlled by the mercury chelate ring-phenylene ring ?? stacking interactions.

  1. Benzaldehyde is a precursor of phenylpropylamino alkaloids as revealed by targeted metabolic profiling and comparative biochemical analyses in Ephedra spp.

    PubMed

    Krizevski, Raz; Bar, Einat; Shalit, O R; Levy, Asaf; Hagel, Jillian M; Kilpatrick, Korey; Marsolais, Frdric; Facchini, Peter J; Ben-Shabat, Shimon; Sitrit, Yaron; Lewinsohn, Efraim

    2012-09-01

    Ephedrine and pseudoephedrine are phenylpropylamino alkaloids widely used in modern medicine. Some Ephedra species such as E. sinica Stapf (Ephedraceae), a widely used Chinese medicinal plant (Chinese name: Ma Huang), accumulate ephedrine alkaloids as active constituents. Other Ephedra species, such as E. foeminea Forssk. (syn. E. campylopoda C.A. Mey) lack ephedrine alkaloids and their postulated metabolic precursors 1-phenylpropane-1,2-dione and (S)-cathinone. Solid-phase microextraction analysis of freshly picked young E. sinica and E. foeminea stems revealed the presence of increased benzaldehyde levels in E. foeminea, whereas 1-phenylpropane-1,2-dione was detected only in E. sinica. Soluble protein preparations from E. sinica and E. foeminea stems catalyzed the conversion of benzaldehyde and pyruvate to (R)-phenylacetylcarbinol, (S)-phenylacetylcarbinol, (R)-2-hydroxypropiophenone (S)-2-hydroxypropiophenone and 1-phenylpropane-1,2-dione. The activity, termed benzaldehyde carboxyligase (BCL) required the presence of magnesium and thiamine pyrophosphate and was 40 times higher in E. sinica as compared to E. foeminea. The distribution patterns of BCL activity in E. sinica tissues correlates well with the distribution pattern of the ephedrine alkaloids. (S)-Cathinone reductase enzymatic activities generating (1R,2S)-norephedrine and (1S,1R)-norephedrine were significantly higher in E. sinica relative to the levels displayed by E. foeminea. Surprisingly, (1R,2S)-norephedrine N-methyltransferase activity which is a downstream enzyme in ephedrine biosynthesis was significantly higher in E. foeminea than in E. sinica. Our studies further support that benzaldehyde is the metabolic precursor to phenylpropylamino alkaloids in E. sinica. PMID:22727117

  2. Attachment of benzaldehyde-modified oligodeoxynucleotide probes to semicarbazide-coated glass

    PubMed Central

    Podyminogin, Mikhail A.; Lukhtanov, Eugeny A.; Reed, Michael W.

    2001-01-01

    Attachment of oligodeoxynucleotides (ODNs) containing benzaldehyde (BAL) groups to semicarbazide-coated glass (SC-glass) slides is described. 5?-BAL-ODNs are prepared using automated DNA synthesis and an acetal-protected BAL phosphoramidite reagent. The hydrophobic protecting group simplifies purification of BAL-ODNs by reverse phase HPLC and is easily removed using standard acid treatment. The electrophilic BAL-ODNs are stable in solution, but react specifically with semicarbazide groups to give semicarbazone bonds. Glass slides were treated with a semicarbazide silane to give SC-glass. BAL-ODNs are coupled to the SC-glass surface by a simple one-step procedure that allows rapid, efficient and stable attachment. Hand-spotted arrays of BAL-ODNs were prepared to evaluate loading density and hybridization properties of immobilized probes. Hybridization to radiolabeled target strands shows that at least 30% of the coupled ODNs were available for hybridization at maximum immobilization density. The array was used to probe single nucleotide polymorphisms in synthetic DNA targets, and PCR products were correctly genotyped using the same macroarray. Application of this chemistry to manufacturing of DNA microarrays for sequence analysis is discussed. PMID:11812841

  3. Ligational behavior of thiosemicarbazone, semicarbazone and thiocarbohydrazone ligands towards VO(IV), Ce(III), Th(IV) and UO 2(VI) ions: Synthesis, structural characterization and biological studies

    NASA Astrophysics Data System (ADS)

    Shebl, M.; Seleem, H. S.; El-Shetary, B. A.

    2010-01-01

    Mono- and binuclear VO(IV), Ce(III), Th(IV) and UO 2(VI) complexes of thiosemicarbazone, semicarbazone and thiocarbohydrazone ligands derived from 4,6-diacetylresorcinol were synthesized. The structures of these complexes were elucidated by elemental analyses, IR, UV-vis, ESR, 1H NMR and mass spectra as well as conductivity and magnetic susceptibility measurements and thermal analyses. The thiosemicarbazone (H 4L 1) and the semicarbazone (H 4L 2) ligands behave as dibasic pentadentate ligands in case of VO(IV) and UO 2(VI) complexes, tribasic pentadentate in case of Ce(III) complexes and monobasic pentadentate in case of Th(IV) complexes. However, the thiocarbohydrazone ligand (H 3L 3) acts as a monobasic tridentate ligand in all complexes except the VO(IV) complex in which it acts as a dibasic tridentate ligand. The antibacterial and antifungal activities were also tested against Rhizobium bacteria and Fusarium-Oxysporium fungus. The metal complexes of H 4L 1 ligand showed a higher antibacterial effect than the free ligand while the other ligands (H 4L 2 and H 3L 3) showed a higher effect than their metal complexes. The antifungal effect of all metal complexes is lower than the free ligands.

  4. Trace determination of low-molecular-mass substituted benzaldehydes in treated water using micro solid-phase extraction followed by liquid chromatography-mass spectrometric detection.

    PubMed

    Fernndez-Molina, Jos Mara; Silva, Manuel

    2013-07-26

    Aldehydes are a class of water disinfection by-products (DBPs) that are an object of special attention due to their high toxicity and carcinogenic effect. While aliphatic low-molecular-mass aldehydes (LMMAs) are often measured in waters, there is little information on the occurrence of aromatic LMMAs. This paper reports the development of a simple, rapid and sensitive method for the quantitative determination of six LMM substituted benzaldehydes (BAs) as DBPs in treated water. The method is based on the continuous in situ derivatisation/extraction of aldehydes on a Telos ENV ?-solid-phase extraction (?-SPE) column impregnated with 2,4-dinitrophenylhydrazine (DNPH). After elution of the hydrazones with acetonitrile (ACN), the derivatives are analysed using liquid chromatography-mass spectrometry (LC-MS). Under optimum conditions, limits of detection (LODs) were obtained between 15 and 25ng/L and the inter-day precision expressed as the relative standard deviation (RSD) ranged from 6.1% to 7.7%. Matrix effects were shown to be negligible by comparing the response factors (RFs) obtained in ultra-pure and treated waters. The proposed method is the first contribution developed for the analysis of LMM substituted BAs as DBPs in waters by LC-MS. Some of the aromatic LMMAs identified had not previously been reported for swimming pool water. PMID:23768532

  5. Spectral studies of coordination compounds of cobalt(II) with thiosemicarbazone of heterocyclic ketone

    NASA Astrophysics Data System (ADS)

    Chandra, Sulekh; Kumar, Umendra

    2005-12-01

    The paper presents the spectral analysis of cobalt(II) complexes with indoxyl thiosemicarbazone (ITSC) of general composition [CoL 2X 2] (where L = ITSC, X = Cl -, NO 3-, (1/2)SO 42-, NCS -). The geometry of the complexes have been characterized by elemental analysis, molar conductance, magnetic susceptibility measurements and spectral (electronic, IR, EPR, 1H NMR, mass) studies. The various physico-chemical techniques suggested a coordination number of six (octahedral) for chloro, nitrato and thiocyanato complexes. Whereas sulfato complex was found to have five coordinate trigonal-bipyramidal geometry. All the complexes are of high spin type showing magnetic moment corresponding to three unpaired electrons.

  6. Synthesis and biological evaluation of (acyl)hydrazones and thiosemicarbazones obtained via in situ condensation of iminium salts with nitrogen-containing nucleophiles.

    PubMed

    Caneva, Chiara; Alfei, Silvana; De Maria, Monica; Ibba, Cristina; Delogu, Ilenia; Spallarossa, Andrea; Loddo, Roberta

    2015-11-01

    An unprecedented, highly convergent, high-yielding, one-pot synthesis of (acyl)hydrazones and thiosemicarbazones was carried out by the in situ condensation of isolable iminium chlorides of imidazolidin-2-(thio)one, tetrahydropyrimidin-2-thione and indole derivatives with nitrogen nucleophiles in the presence of a base. The developed reaction procedure is largely advantageous. It is highly parallelizable, no intermediates need to be isolated and minimal sample handling is required during the purification steps. Some relevant reaction parameters including reaction temperature and p[Formula: see text] of the base are discussed. NMR analysis was carried out to assess the stereochemistry of the obtained compounds. The stereochemical outcome of the reaction was found to be affected by the nature of the nitrogen-containing nucleophile being the majority of the derivatives isolated as single geometric isomers. The cytotoxicity and antiviral activities of the prepared compounds have been preliminary assessed. In cell-based screenings some of the derivatives proved to be cytotoxic at low micromolar concentrations and interesting anti-Reo-1 properties have been detected. PMID:26077842

  7. Colorimetric recognition of acetate anions in aqueous solution using charge neutral azo derivatives

    NASA Astrophysics Data System (ADS)

    Huang, Weiwei; Li, Yaping; Lin, Hai; Lin, Huakuan

    2012-02-01

    Two novel highly sensitive colorimetric acetate anion receptors: 4-phenylazo-2-hydroxy-benzaldehyde 4-nitrophenylhydrazone ( 1) and 4-phenylazo-2-hydroxy-benzaldehyde 2,4-dinitrophenylhydrazone ( 2) based on azo derivative have been designed and synthesized. UV-vis experiments show that receptor 1 and receptor 2 can selectively recognize acetate in DMSO and even in 9/1 DMSO/H 2O (v/v) mixtures. Meanwhile the color changes induced by anions can provide a way of detection by 'naked-eye'. The further insights to the nature of interactions between receptor 1, 2 and AcO - have been investigated by 1H NMR titration experiments.

  8. Vanadium(IV/V) complexes of Triapine and related thiosemicarbazones: Synthesis, solution equilibrium and bioactivity.

    PubMed

    Kowol, Christian R; Nagy, Nra V; Jakusch, Tams; Roller, Alexander; Heffeter, Petra; Keppler, Bernhard K; Enyedy, va A

    2015-11-01

    The stoichiometry and thermodynamic stability of vanadium(IV/V) complexes of Triapine and two related ?(N)-heterocyclic thiosemicarbazones (TSCs) with potential antitumor activity have been determined by pH-potentiometry, EPR and (51)V NMR spectroscopy in 30% (w/w) dimethyl sulfoxide/water solvent mixtures. In all cases, mono-ligand complexes in different protonation states were identified. Dimethylation of the terminal amino group resulted in the formation of vanadium(IV/V) complexes with considerably higher stability. Three of the most stable complexes were also synthesized in solid state and comprehensively characterized. The biological evaluation of the synthesized vanadium complexes in comparison to the metal-free ligands in different human cancer cell lines revealed only minimal influence of the metal ion. Thus, in addition the coordination ability of salicylaldehyde thiosemicarbazone (STSC) to vanadium(IV/V) ions was investigated. The exchange of the pyridine nitrogen of the ?(N)-heterocyclic TSCs to a phenolate oxygen in STSC significantly increased the stability of the complexes in solution. Finally, this also resulted in increased cytotoxicity activity of a vanadium(V) complex of STSC compared to the metal-free ligand. PMID:26349014

  9. A thiosemicarbazone ligand functionalized by a phosphine group: reactivity toward coinage metal ions.

    PubMed

    Castieiras, Alfonso; Pedrido, Rosa

    2010-04-21

    The reactivity of the phosphino-thiosemicarbazone ligand 2-(2-(diphenylphosphino)benzylidene)-N-ethylthiosemicarbazone (HLPEt) toward M(I) halides (M = Cu, Ag, Au) was studied. The complexes obtained, with formulae [Cu(HLPEt)(2)]Br (1), [Cu(HLPEt)(2)]I.2H(2)O (2), [Ag(HLPEt)(LPEt)].3H(2)O (3), [Au(2)(HLPEt)(2)Cl]Cl.CH(3)OH (4) were satisfactorily characterized by elemental analysis, IR, ESI and (1)H/(31)P NMR. Moreover, we have obtained the crystal structure of the ligand HLPEt and its sulfide oxidized form HLP(S)Et, which represents a new case of desulfurization process in thiosemicarbazone ligands. In addition, we present the crystal structure of the complexes 1 + H(2)O + 3MeOH and [Au(2)(HLPEt)(4)Cl]Cl.3CH(3)OH (5), together with their interesting crystal packing. The complex 5 is an interesting case of a pseudo-chloronium gold(I) complex. The ligand HLPEt and the complexes 3 and 4 display intense luminescence at room temperature. PMID:20354611

  10. Electrical Wiring of the Aldehyde Oxidoreductase PaoABC with a Polymer Containing Osmium Redox Centers: Biosensors for Benzaldehyde and GABA

    PubMed Central

    Badalyan, Artavazd; Dierich, Marlen; Stiba, Konstanze; Schwuchow, Viola; Leimkhler, Silke; Wollenberger, Ulla

    2014-01-01

    Biosensors for the detection of benzaldehyde and ??aminobutyric acid (GABA) are reported using aldehyde oxidoreductase PaoABC from Escherichia coli immobilized in a polymer containing bound low potential osmium redox complexes. The electrically connected enzyme already electrooxidizes benzaldehyde at potentials below ?0.15 V (vs. Ag|AgCl, 1 M KCl). The pH-dependence of benzaldehyde oxidation can be strongly influenced by the ionic strength. The effect is similar with the soluble osmium redox complex and therefore indicates a clear electrostatic effect on the bioelectrocatalytic efficiency of PaoABC in the osmium containing redox polymer. At lower ionic strength, the pH-optimum is high and can be switched to low pH-values at high ionic strength. This offers biosensing at high and low pH-values. A reagentless biosensor has been formed with enzyme wired onto a screen-printed electrode in a flow cell device. The response time to addition of benzaldehyde is 30 s, and the measuring range is between 10150 M and the detection limit of 5 M (signal to noise ratio 3:1) of benzaldehyde. The relative standard deviation in a series (n = 13) for 200 M benzaldehyde is 1.9%. For the biosensor, a response to succinic semialdehyde was also identified. Based on this response and the ability to work at high pH a biosensor for GABA is proposed by coimmobilizing GABA-aminotransferase (GABA-T) and PaoABC in the osmium containing redox polymer. PMID:25587431

  11. Polymer characterization and optimization of conditions for the enhanced bioproduction of benzaldehyde by Pichia pastoris in a two-phase partitioning bioreactor.

    PubMed

    Craig, Tom; Daugulis, Andrew J

    2013-04-01

    Benzaldehyde, with its apricot and almond-like aroma, is the second most abundantly used molecule in the flavor industry, and is most commonly produced via chemical routes, such as by the oxidation of toluene. Biologically produced benzaldehyde, whether by extraction of plant material or via microbial biotransformation, commands a substantial price advantage, and greater consumer acceptance. Methylotrophic yeast, such as Pichia pastoris, contain the enzyme alcohol oxidase (AOX), which, in the presence of alcohols other than methanol, are able to yield aldehydes as dead-end products, for example, benzaldehyde from benzyl alcohol. In this work, we have determined that benzaldehyde, and not benzyl alcohol, is inhibitory to the transformation reaction by P. pastoris, prompting the development of a selection strategy for identifying sequestering polymers for use in a partitioning bioreactor that was based on the ratio of partition coefficients (PCs) for the two target molecules. Additionally, we have now confirmed for the first time, that the mechanism of solute uptake by amorphous polymers is via absorption, not adsorption. Finally, we have adopted a common strategy used for the production of heterologous proteins by P. pastoris, namely the use of a mixed methanol/glycerol feed for inducing the required AOX enzyme, while reducing the time required for high density biomass generation. All of these components were combined in a final experiment in which 10% of the polymer Kraton D1102K, whose PC ratio of benzaldehyde to benzyl alcohol was 14.9, was used to detoxify the biotransformation in a 5 L partitioning bioreactor, resulting in a 3.4-fold increase in benzaldehyde produced (14.4 g vs. 4.2 g) relative to single phase operation, at more than double the volumetric productivity (97 mg L(-1) h(-1) vs. 41 mg L(-1) h(-1) ). PMID:23124524

  12. Flow Injection Analysis of Mercury Using 4-(Dimethylamino) Benzaldehyde-4-Ethylthiosemicarbazone as the Ionophore of a Coated Wire Electrode

    PubMed Central

    Tahir, Tara F.; Salhin, Abdussalam; Ghani, Sulaiman Ab

    2012-01-01

    A flow injection analysis (FIA) incorporating a thiosemicarbazone-based coated wire electrode (CWE) was developed method for the determination of mercury(II). A 0.1 M KNO3 carrier stream with pH between 1 and 5 and flow rate of 1 mL·min−1 were used as optimum parameters. A linear plot within the concentration range of 5 × 10−6–0.1 M Hg(II), slope of 27.8 ± 1 mV per decade and correlation coefficient (R2) of 0.984 were obtained. The system was successfully applied for the determination of mercury(II) in dental amalgam solutions and spiked environmental water samples. Highly reproducible measurements with relative standard deviation (RSD < 1% (n = 3)) were obtained, giving a typical throughput of 30 samples·h−1. PMID:23202196

  13. Evaluation of benzaldehyde derivatives from Morinda officinalis as anti-mite agents with dual function as acaricide and mite indicator

    PubMed Central

    Yang, Ji-Yeon; Kim, Min-Gi; Park, Jun-Hwan; Hong, Seong-Tshool; Lee, Hoi-Seon

    2014-01-01

    Severe fever with thrombocytopenia syndrome (SFTS) is an emerging infectious disease caused by SFTS virus with 12–30% fatality rate. Despite severity of the disease, any medication or treatment for SFTS has not developed yet. One approach to prevent SFTS spreading is to control the arthropod vector carrying SFTS virus. We report that 2–methylbenzaldehyde analogues from M. officinalis have a dual function as acaricide against Dermatophagoides spp. and Haemaphysalis longicornis and indicator (color change) against Dermatophagoides spp. Based on the LD50 values, 2,4,5–trimethylbenzaldehyde (0.21, 0.19, and 0.68 μg/cm3) had the highest fumigant activity against D. farinae, D. pteronyssinus, and H. longicornis, followed by 2,3–dimethylbenzaldehyde (0.46, 0.44, and 0.79 μg/cm3), 2,4–dimethylbenzaldehyde (0.66, 0.59, and 0.95 μg/cm3), 2,5–dimethylbenzaldehyde (0.65, 0.68, and 0.88 μg/cm3), 2–methylbenzaldehyde (0.95, 0.87, and 1.28 μg/cm3), 3–methylbenzaldehyde (0.99, 0.93, and 1.38 μg/cm3), 4–methylbenzaldehyde (1.17, 1.15, and 3.67 μg/cm3), and M. officinalis oil (7.05, 7.00, and 19.70 μg/cm3). Furthermore, color alteration of Dermatophagoides spp. was shown to be induced, from colorless to dark brown, by the treatment of 2,3–dihydroxybenzaldehyde. These finding indicated that 2–methylbenzaldehyde analogues could be developed as functional agent associated with the arthropod vector of SFTS virus and allergen. PMID:25434408

  14. New organoruthenium complexes with bioactive thiosemicarbazones as co-ligands: potential anti-trypanosomal agents

    PubMed Central

    Demoro, Bruno; Sarniguet, Cynthia; Snchez-Delgado, Roberto; Rossi, Miriam; Liebowitz, Daniel; Caruso, Francesco; Olea-Azar, Claudio; Moreno, Virtudes; Medeiros, Andrea; Comini, Marcelo A.; Otero, Luca; Gambino, Dinorah

    2012-01-01

    In the search for new therapeutic tools against neglected diseases produced by trypanosomatid parasites, and particularly against African Trypanosomiasis, whose etiological agent is Trypanosoma brucei, organoruthenium compounds with bioactive nitrofuran containing thiosemicarbazones (L) as co-ligands were obtained. Four ruthenium(ii) complexes with the formula [Ru2(p-cymene)2(L)2]X2, where X = Cl or PF6, were synthesized and the crystal structures of two of them were solved by X-ray diffraction methods. Two of the complexes show significant in vitro growth inhibition activity against Trypanosoma brucei brucei and are highly selective towards trypanosomal cells with respect to mammalian cells (J774 murine macrophages). These promising results make the title organoruthenium compounds good lead candidates for further developments towards potential antitrypanosomal organometallic drugs. PMID:22138896

  15. Spectroscopic, Thermal and Biological Studies on Some Trivalent Ruthenium and Rhodium NS Chelating Thiosemicarbazone Complexes

    PubMed Central

    Sharma, Vinod K.; Srivastava, Shipra; Srivastava, Ankita

    2007-01-01

    The synthetic, spectroscopic, and biological studies of sixteen ring-substituted 4-phenylthiosemicarbazones and 4-nitrophenyl-thiosemicarbazones of anisaldehyde, 4-chlorobenzaldehyde, 4-fluorobenzaldehyde, and vanillin with ruthenium(III) and rhodium(III) chlorides are reported here. Their structures were determined on the basis of the elemental analyses, spectroscopic data (IR, electronic, 1H and 13C NMR) along with magnetic susceptibility measurements, molar conductivity and thermogravimetric analyses. Electrical conductance measurement revealed a 1 : 3 electrolytic nature of the complexes. The resulting colored products are monomeric in nature. On the basis of the above studies, three ligands were suggested to be coordinated to each metal atom by thione sulphur and azomethine nitrogen to form low-spin octahedral complexes with ruthenium(III) while forming diamagnetic complexes with rhodium(III). Both ligands and their complexes have been screened for their bactericidal activities and the results indicate that they exhibit a significant activity. PMID:17505530

  16. G2/M Cell Cycle Arrest and Tumor Selective Apoptosis of Acute Leukemia Cells by a Promising Benzophenone Thiosemicarbazone Compound

    PubMed Central

    Cabrera, Maia; Gomez, Natalia; Remes Lenicov, Federico; Echeverría, Emiliana; Shayo, Carina; Moglioni, Albertina; Fernández, Natalia; Davio, Carlos

    2015-01-01

    Anti-mitotic therapies have been considered a hallmark in strategies against abnormally proliferating cells. Focusing on the extensively studied family of thiosemicarbazone (TSC) compounds, we have previously identified 4,4’-dimethoxybenzophenone thiosemicarbazone (T44Bf) as a promising pharmacological compound in a panel of human leukemia cell lines (HL60, U937, KG1a and Jurkat). Present findings indicate that T44Bf-mediated antiproliferative effects are associated with a reversible chronic mitotic arrest caused by defects in chromosome alignment, followed by induced programmed cell death. Furthermore, T44Bf selectively induces apoptosis in leukemia cell lines when compared to normal peripheral blood mononuclear cells. The underlying mechanism of action involves the activation of the mitochondria signaling pathway, with loss of mitochondrial membrane potential and sustained phosphorylation of anti-apoptotic protein Bcl-xL as well as increased Bcl-2 (enhanced phosphorylated fraction) and pro-apoptotic protein Bad levels. In addition, ERK signaling pathway activation was found to be a requisite for T44Bf apoptotic activity. Our findings further describe a novel activity for a benzophenone thiosemicarbazone and propose T44Bf as a promising anti-mitotic prototype to develop chemotherapeutic agents to treat acute leukemia malignancies. PMID:26360247

  17. G2/M Cell Cycle Arrest and Tumor Selective Apoptosis of Acute Leukemia Cells by a Promising Benzophenone Thiosemicarbazone Compound.

    PubMed

    Cabrera, Maia; Gomez, Natalia; Remes Lenicov, Federico; Echeverra, Emiliana; Shayo, Carina; Moglioni, Albertina; Fernndez, Natalia; Davio, Carlos

    2015-01-01

    Anti-mitotic therapies have been considered a hallmark in strategies against abnormally proliferating cells. Focusing on the extensively studied family of thiosemicarbazone (TSC) compounds, we have previously identified 4,4'-dimethoxybenzophenone thiosemicarbazone (T44Bf) as a promising pharmacological compound in a panel of human leukemia cell lines (HL60, U937, KG1a and Jurkat). Present findings indicate that T44Bf-mediated antiproliferative effects are associated with a reversible chronic mitotic arrest caused by defects in chromosome alignment, followed by induced programmed cell death. Furthermore, T44Bf selectively induces apoptosis in leukemia cell lines when compared to normal peripheral blood mononuclear cells. The underlying mechanism of action involves the activation of the mitochondria signaling pathway, with loss of mitochondrial membrane potential and sustained phosphorylation of anti-apoptotic protein Bcl-xL as well as increased Bcl-2 (enhanced phosphorylated fraction) and pro-apoptotic protein Bad levels. In addition, ERK signaling pathway activation was found to be a requisite for T44Bf apoptotic activity. Our findings further describe a novel activity for a benzophenone thiosemicarbazone and propose T44Bf as a promising anti-mitotic prototype to develop chemotherapeutic agents to treat acute leukemia malignancies. PMID:26360247

  18. Enhanced sensitivity of self-assembled-monolayer-based SPR immunosensor for detection of benzaldehyde using a single-step multi-sandwich immunoassay.

    PubMed

    Gobi, K Vengatajalabathy; Matsumoto, Kiyoshi; Toko, Kiyoshi; Ikezaki, Hidekazu; Miura, Norio

    2007-04-01

    This paper describes the fabrication and sensing characteristics of a self-assembled monolayer (SAM)-based surface plasmon resonance (SPR) immunosensor for detection of benzaldehyde (BZ). The functional sensing surface was fabricated by the immobilization of a benzaldehyde-ovalbumin conjugate (BZ-OVA) on Au-thiolate SAMs containing carboxyl end groups. Covalent binding of BZ-OVA on SAM was found to be dependent on the composition of the base SAM, and it is improved very much with the use of a mixed monolayer strategy. Based on SPR angle measurements, the functional sensor surface is established as a compact monolayer of BZ-OVA bound on the mixed SAM. The BZ-OVA-bound sensor surface undergoes immunoaffinity binding with anti-benzaldehyde antibody (BZ-Ab) selectively. An indirect inhibition immunoassay principle has been applied, in which analyte benzaldehyde solution was incubated with an optimal concentration of BZ-Ab for 5 min and injected over the sensor chip. Analyte benzaldehyde undergoes immunoreaction with BZ-Ab and makes it inactive for binding to BZ-OVA on the sensor chip. As a result, the SPR angle response decreases with an increase in the concentration of benzaldehyde. The fabricated immunosensor demonstrates a low detection limit (LDL) of 50 ppt (pg mL(-1)) with a response time of 5 min. Antibodies bound to the sensor chip during an immunoassay could be detached by a brief exposure to acidic pepsin. With this surface regeneration, reusability of the same sensor chip for as many as 30 determination cycles has been established. Sensitivity has been enhanced further with the application of an additional single-step multi-sandwich immunoassay step, in which the BZ-Ab bound to the sensor chip was treated with a mixture of biotin-labeled secondary antibody, streptavidin and biotin-bovine serum albumin (Bio-BSA) conjugate. With this approach, the SPR sensor signal increased by ca. 12 times and the low detection limit improved to 5 ppt with a total response time of no more than ca. 10 min. Figure A single-step multi-sandwich immunoassay step increases SPR sensor signal by ca. 12 times affording a low detection limit for benzaldehyde of 5 ppt. PMID:17318518

  19. Rotational Spectrum and Large Amplitude Motions of 3,4-, 2,5- and 3,5-DIMETHYL-BENZALDEHYDE

    NASA Astrophysics Data System (ADS)

    Kleiner, I.; Tudorie, M.; Jahn, M.; Grabow, J.-U.; Goubet, M.

    2012-06-01

    The microwave spectra of the 3,4-, 2,5- and 3,5-Dimethyl-Benzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the COBRA-FTMW spectrometer in Hannover, with an instrumental uncertainty of 0.5 kHz for unblended lines. The experimental assignments and fits are supplemented by ab initio quantum chemical calculations,conformational energy landscape, and dipole moment components. The analysis of the spectra for the three isomers are in progress. The latest results, including spectroscopic constants and large amplitude motion parameters, will be presented. This investigation follows the study of the spectra of the 4-Methyl-Benzaldehyde molecule. The DMBA isomers belong to a similar series of molecules formally obtained by adding a second methyl group at the aromatic ring. These molecules serve as prototype systems for the development of the theoretical model of asymmetric top molecules having Cs symmetry while containing two inequivalent methyl tops (C3v), exhibiting different barrier heights and coupling terms to methyl internal rotation. Thus, the DMBA isomers represent benchmark species for testing the two-top internal rotors BELGI program written recently. Supported by the ANR-08-BLAN-0054 contract (France), the Deutsche Forschungsgemeinschaft, and the Land Niedersachsen (Germany). H. Saal, W. Caminati, I. Kleiner, A. R. Hight-Walker, J. T. Hougen, J.-U. Grabow, to be published. M. Tudorie, I. Kleiner, J. T. Hougen, S. Melandri, L. W. Sutikdja, W. Stahl, J. Mol. Spectrosc., 269 (2011), 211-225

  20. Synthesis, Characterization, Electrochemical Studies, and In Vitro Antibacterial Activity of Novel Thiosemicarbazone and Its Cu(II), Ni(II), and Co(II) Complexes

    PubMed Central

    Khan, Salman A.; Asiri, Abdullah M.; Al-Amry, Khalid; Malik, Maqsood Ahmad

    2014-01-01

    Metal complexes were prepared by the reaction of thiosemicarbazone with CuCl2, NiCl2, CoCl2, Cu(OAc)2, Ni(OAc)2, and Co(OAc)2. The thiosemicarbazone coordinates to metal through the thionic sulfur and the azomethine nitrogen. The thiosemicarbazone was obtained by the thiosemicarbazide with 3-acetyl-2,5-dimethylthiophene. The identities of these compounds were elucidated by IR, 1H, 13C-NMR, and GC-MS spectroscopic methods and elemental analyses. The antibacterial activity of these compounds was first tested in vitro by the disc diffusion assay against two Gram-positive and two Gram-negative bacteria, and then the minimum inhibitory concentration (MIC) was determined by using chloramphenicol as reference drug. The results showed that compound 1.1 is better inhibitor of both types of tested bacteria as compared to chloramphenicol. PMID:24523641

  1. [The synthesis and biologic activity of analogs of 1,4-benzoquinone-guanylhydrazone-thiosemicarbazone. 2. Substitution at the quinone ring by alkyl groups].

    PubMed

    Schulze, W; Gutsche, W; Wohlrabe, K; Tresselt, D; Horn, G; Fleck, W

    1986-02-01

    Because of the anticancer activity of 1,4-benzoquinone-guanylhydrazone-thiosemicarbazone (1a) some analogues were synthesized, containing alkyl groups at the quinone moiety. If necessary, the structure of the obtained compounds was confirmed by 1H-NMR-spectroscopy. The anticancer and the antibacterial activities were investigated. The guanylhydrazone-thiosemicarbazones of tolu-,p-xylo-and thymo-quinone showed much lower activities not only against the murine leukemias L 1210 and P 388, but also against Bacillus subtilis ATCC 6633. No correlation could be found between the biological activity and the redox potential. PMID:3725863

  2. Syntheses, structural and spectral studies of six-coordinate, [Ph 2SnCl(acpm)], and seven-coordinate, [ nBu 2Sn(dapm)], diorganotin(IV) complexes with N, N, S-tridentate and S, N, N, N, S-pentadentate N4-heterocyclic thiosemicarbazones

    NASA Astrophysics Data System (ADS)

    de Sousa, Gerimrio F.; Manso, Lus Carlos C.; Lang, Ernesto S.; Gatto, Claudia C.; Mahieu, Bernard

    2007-01-01

    The reaction of the N, N, S-tridentate ligand 2-acetylpyridine ( N4-morpholyl thiosemicarbazones), Hacpm, with Ph 2SnCl 2 leads to the formation of the six-coordinate complex [Ph 2SnCl(acpm)] ( 1), whereas the reaction of the S, N, N, N, S-pentadentate ligand 2,6-diacetylpyridine bis( N4-morpholyl thiosemicarbazone), H 2dapm, with nBu 2SnCl 2 leads to the formation of the seven-coordinate complex [ nBu 2Sn(dapm)] ( 2). Both compounds were studied by microanalyses, IR, NMR ( 1H, 13C, 119Sn) and Mssbauer spectroscopy to investigate their structural properties. The organotin(IV) complexes were also studied by single crystal X-ray diffraction and the structure determination revealed that the phenyl derivative crystallizes in the triclinic space group (P1) as discrete neutral molecules, with the tin(IV) ion in a distorted octahedral geometry with the acpm 1- ligand in a meridional configuration and the phenyl groups in trans positions. X-ray analysis shows that the n-butyl complex crystallizes in the monoclinic space group ( P2 1/ c) as discrete neutral complexes, with the tin(IV) ion in a distorted pentagonal bipyramidal geometry. A correlation between Mssbauer and X-ray data based on the point-charge model is discussed.

  3. Computational and experimental structure–reactivity relationships: evidence for a side reaction in Alpine-Borane reductions of d-benzaldehydes

    PubMed Central

    Zhu, Hui; Reyes, N. Soledad; Meyer, Matthew P.

    2016-01-01

    Extraordinary stereoselectivity, approaching 100%, has been reported in the reductions of d-benzaldehydes by B-isopinocampheyl-9-borabicyclo[3.3.1]nonane (Alpine-Borane). This is likely because of the extreme size disparity of groups on either side of the carbonyl. Here, we present a structure–reactivity study whereby the reductions of variably substituted d-benzaldehydes are explored using highly sensitive measures for enantiomeric excess and relative reactivity. These results are compared to the relative rates predicted from density functional calculations. The results indicate that 2,6–disubstitution adversely affects the stereoselectivity by means of a non-selective reduction via the dehydroboration product of Alpine-Borane, 9-borabicyclo[3.3.1]nonane. PMID:26989268

  4. Crystal structures of crotonaldehyde semicarbazone and crotonaldehyde thiosemicarbazone from X-ray powder diffraction data

    PubMed Central

    Arfan, Atef; Rukiah, Mwaffak

    2015-01-01

    Crotonaldehyde semicarbazone {systematic name: (E)-2-[(E)-but-2-en-1-ylidene]hydrazinecarboxamide}, C5H9N3O, (I), and crotonaldehyde thiosemicarbazone {systematic name: (E)-2-[(E)-but-2-en-1-yldene]hydrazinecarbothioamide}, C5H9N3S, (II), show the same E conformation around the imine C=N bond. Compounds (I) and (II) were obtained by the condensation of crotonaldehyde with semicarbazide hydrochloride and thiosemicarbazide, respectively. Each molecule has an intramolecular NH?N hydrogen bond, which generates an S(5) ring. In (I), the crotonaldehyde fragment is twisted by 2.59?(5) from the semicarbazide mean plane, while in (II) the corresponding angle (with the thiosemicarbazide mean plane) is 9.12?(5). The crystal packing is different in the two compounds: in (I) intermolecular NH?O hydrogen bonds link the molecules into layers parallel to the bc plane, while weak intermolecular NH?S hydrogen bonds in (II) link the molecules into chains propagating in [110]. PMID:25878810

  5. Study on synthesis, structure, and DNA-binding of lanthanide complexes with 2-carboxylbenzaldehyde thiosemicarbazone.

    PubMed

    Yang, Zheng-Yin; Wang, Yuan; Wang, Yan

    2007-04-01

    2-Carboxylbenzaldehyde thiosemicarbazone (HL), and its three lanthanide (III) complexes, LnL(3) x 4H(2)O [Ln(III)=La, Sm, Eu], have been synthesized in water. The complexes were characterized by elemental analyses, molar conductivity and IR spectra. The crystal structure of [Sm(2)L(6)(CH(3)OH)(4)] x 7.5CH(3)OH x 0.5H(2)O obtained from methanol solution was determined by X-ray diffraction analysis, crystallized in the triclinic system, space group P-1, Z=1, a=12.217 (2)A, b=14.706 (2)A, c=15.035 (2)A, alpha=111.84(1) degrees , beta=103.47(1) degrees , gamma=104.24(1) degrees , R(1)=0.0290. It has symmetrical (mu-OCO)(2), (mu-O)(2) and disamarium(III) units. The coordination geometry of each Sm(III) ion is a distorted tetradecahedron with nine oxygen atoms. In addition, the DNA-binding properties of the ligand and its complexes have been investigated by absorption, fluorescence, and viscosity measurements. The experimental results indicate that the ligand and the Sm-complex can bind to DNA, but the other two complexes cannot; the binding affinity of the Sm-complex is higher than that of the ligand and the intrinsic binding constant K(b) of the complex is 3.22 x 10(5)M(-1). PMID:17317160

  6. Crystal structures of crotonaldehyde semicarbazone and crotonaldehyde thiosemicarbazone from X-ray powder diffraction data.

    PubMed

    Arfan, Atef; Rukiah, Mwaffak

    2015-02-01

    Crotonaldehyde semicarbazone {systematic name: (E)-2-[(E)-but-2-en-1-yl-idene]hydrazinecarboxamide}, C5H9N3O, (I), and crotonaldehyde thio-semi-carba-zone {systematic name: (E)-2-[(E)-but-2-en-1-yldene]hydra-zinecarbo--thio-amide}, C5H9N3S, (II), show the same E conformation around the imine C=N bond. Compounds (I) and (II) were obtained by the condensation of crotonaldehyde with semicarbazide hydro-chloride and thio-semicarbazide, respectively. Each mol-ecule has an intra-molecular N-H?N hydrogen bond, which generates an S(5) ring. In (I), the crotonaldehyde fragment is twisted by 2.59?(5) from the semicarbazide mean plane, while in (II) the corresponding angle (with the thio-semicarbazide mean plane) is 9.12?(5). The crystal packing is different in the two compounds: in (I) inter-molecular N-H?O hydrogen bonds link the mol-ecules into layers parallel to the bc plane, while weak inter-molecular N-H?S hydrogen bonds in (II) link the mol-ecules into chains propagating in [110]. PMID:25878810

  7. Structural and biological evaluation of some metal complexes of vanillin-4N-(2-pyridyl) thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Yousef, T. A.; Abu El-Reash, G. M.; Al-Jahdali, M.; El-Rakhawy, El-Bastawesy R.

    2013-12-01

    The synthesis and characterization of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II) and U(VI)O2 complexes of vanillin-4N-(2-pyridyl) thiosemicarbazone (H2PVT) are reported. Theoretical calculations have been performed to obtain IR spectra of ligand and its complexes using AM1, Zindo/1, MM+ and PM3, methods. The Schiff base and its metal complexes have been screened for antibacterial Pseudomonas aeruginosa, Escherichia coli, Bacillus subtilis and Staphylococcus saprophyticus. H2VPT shows no apparent digestion effect on the egg albumin while Mn(II), Hg(II) and Cu(II) complexes exhibited a considerable digestion effect following the order Cu(II) > Mn(II) > Hg(II). Moreover, Ni(II) and Co(II) complexes revealed strong digestion effect. Fe(II), Mn(II), Cu(II), Zn(II) and Ni(II) acted as metal co- SOD enzyme factors, which are located in different compartments of the cell.

  8. Identification of Semicarbazones, Thiosemicarbazones and Triazine Nitriles as Inhibitors of Leishmania mexicana Cysteine Protease CPB

    PubMed Central

    Schrder, Jrg; Noack, Sandra; Marhfer, Richard J.; Mottram, Jeremy C.; Coombs, Graham H.; Selzer, Paul M.

    2013-01-01

    Cysteine proteases of the papain superfamily are present in nearly all eukaryotes. They play pivotal roles in the biology of parasites and inhibition of cysteine proteases is emerging as an important strategy to combat parasitic diseases such as sleeping sickness, Chagas disease and leishmaniasis. Homology modeling of the mature Leishmania mexicana cysteine protease CPB2.8 suggested that it differs significantly from bovine cathepsin B and thus could be a good drug target. High throughput screening of a compound library against this enzyme and bovine cathepsin B in a counter assay identified four novel inhibitors, containing the warhead-types semicarbazone, thiosemicarbazone and triazine nitrile, that can be used as leads for antiparasite drug design. Covalent docking experiments confirmed the SARs of these lead compounds in an effort to understand the structural elements required for specific inhibition of CPB2.8. This study has provided starting points for the design of selective and highly potent inhibitors of L. mexicana cysteine protease CPB that may also have useful efficacy against other important cysteine proteases. PMID:24146999

  9. Study on the Interaction between Isatin-?-Thiosemicarbazone and Calf Thymus DNA by Spectroscopic Techniques

    PubMed Central

    Pakravan, Parvaneh; Masoudian, Shahla

    2015-01-01

    The interaction between isatin-?-thiosemicarbazone (IBT) and calf thymus DNA (CT-DNA) was investigated in physiological buffer (pH 7.4) using Neutral Red (NR) dye as a spectral probe by UVVis absorption and ?uorescence spectroscopy, as well as viscosity measurements. The IBT is stabilized by intercalation in the DNA (K [IBT DNA] = 1.03105 M?1), and displaces the NR dye from the NRDNA complex. The binding constants Kf and number of binding sites (n?1) of IBT with DNA were obtained by fluorescence quenching method at different temperatures. Furthermore, the enthalpy and entropy of the reaction between IBT and CT-DNA showed that the reaction is enthalpy-favored and entropy-disfavored. The changes in the base stacking of CT-DNA upon the binding of IBT are reflected in the circular dichroic (CD) spectral studies. The viscosity increase of CT-DNA solution is another evidence to indicate that, IBT is able to be intercalated in the DNA base pairs. PMID:25561917

  10. Binuclear ruthenium(III) bis(thiosemicarbazone) complexes: Synthesis, spectral, electrochemical studies and catalytic oxidation of alcohol

    NASA Astrophysics Data System (ADS)

    Mohamed Subarkhan, M.; Ramesh, R.

    2015-03-01

    A new series of binuclear ruthenium(III) thiosemicarbazone complexes of general formula [(EPh3)2(X)2Ru-L-Ru(X)2(EPh3)2] (where E = P or As; X = Cl or Br; L = NS chelating bis(thiosemicarbazone ligands) has been synthesized and characterized by analytical and spectral (FT-IR, UV-Vis and EPR). IR spectra show that the thiosemicarbazones behave as monoanionic bidentate ligands coordinating through the azomethine nitrogen and thiolate sulphur. The electronic spectra of the complexes indicate that the presence of d-d and intense LMCT transitions in the visible region. The complexes are paramagnetic (low spin d5) in nature and all the complexes show rhombic distortion around the ruthenium ion with three different 'g' values (gx ? gy ? gz) at 77 K. All the complexes are redox active and exhibit an irreversible metal centered redox processes (RuIII-RuIII/RuIV-RuIV; RuIII-RuIII/RuII-RuII) within the potential range of 0.38-0.86 V and -0.39 to -0.66 V respectively, versus Ag/AgCl. Further, the catalytic efficiency of one of the complexes [Ru2Cl2(AsPh3)4(L1)] (4) has been investigated in the case of oxidation of primary and secondary alcohols into their corresponding aldehydes and ketones in the presence of N-methylmorpholine-N-oxide(NMO) as co-oxidant. The formation of high valent RuVdbnd O species is proposed as catalytic intermediate for the catalytic cycle.

  11. Suitable combination of promoter and micellar catalyst for kilo fold rate acceleration on benzaldehyde to benzoic acid conversion in aqueous media at room temperature: a kinetic approach.

    PubMed

    Ghosh, Aniruddha; Saha, Rumpa; Ghosh, Sumanta K; Mukherjee, Kakali; Saha, Bidyut

    2013-05-15

    The kinetics of oxidation of benzaldehyde by chromic acid in aqueous and aqueous surfactant (sodium dodecyl sulfate, SDS, alkyl phenyl polyethylene glycol, Triton X-100 and N-cetylpyridinium chloride, CPC) media have been investigated in the presence of promoter at 303 K. The pseudo-first-order rate constants (kobs) were determined from a logarithmic plot of absorbance as a function time. The rate constants were found to increase with introduction of heteroaromatic nitrogen base promoters such as Picolinic acid (PA), 2,2'-bipyridine (bipy) and 1,10-phenanthroline (phen). The product benzoic acid has been characterized by conventional melting point experiment, NMR, HRMS and FTIR spectral analysis. The mechanism of both unpromoted and promoted reaction path has been proposed for the reaction. In presence of the anionic surfactant SDS, cationic surfactant CPC and neutral surfactant TX-100 the reaction can undergo simultaneously in both aqueous and micellar phase with an enhanced rate of oxidation in the micellar phase. Both SDS and TX-100 produce normal micellar effect whereas CPC produce reverse micellar effect in the presence of benzaldehyde. The observed net enhancement of rate effects has been explained by considering the hydrophobic and electrostatic interaction between the surfactants and reactants. SDS and bipy combination is the suitable one for benzaldehyde oxidation. PMID:23501718

  12. Suitable combination of promoter and micellar catalyst for kilo fold rate acceleration on benzaldehyde to benzoic acid conversion in aqueous media at room temperature: A kinetic approach

    NASA Astrophysics Data System (ADS)

    Ghosh, Aniruddha; Saha, Rumpa; Ghosh, Sumanta K.; Mukherjee, Kakali; Saha, Bidyut

    2013-05-01

    The kinetics of oxidation of benzaldehyde by chromic acid in aqueous and aqueous surfactant (sodium dodecyl sulfate, SDS, alkyl phenyl polyethylene glycol, Triton X-100 and N-cetylpyridinium chloride, CPC) media have been investigated in the presence of promoter at 303 K. The pseudo-first-order rate constants (kobs) were determined from a logarithmic plot of absorbance as a function time. The rate constants were found to increase with introduction of heteroaromatic nitrogen base promoters such as Picolinic acid (PA), 2,2'-bipyridine (bipy) and 1,10-phenanthroline (phen). The product benzoic acid has been characterized by conventional melting point experiment, NMR, HRMS and FTIR spectral analysis. The mechanism of both unpromoted and promoted reaction path has been proposed for the reaction. In presence of the anionic surfactant SDS, cationic surfactant CPC and neutral surfactant TX-100 the reaction can undergo simultaneously in both aqueous and micellar phase with an enhanced rate of oxidation in the micellar phase. Both SDS and TX-100 produce normal micellar effect whereas CPC produce reverse micellar effect in the presence of benzaldehyde. The observed net enhancement of rate effects has been explained by considering the hydrophobic and electrostatic interaction between the surfactants and reactants. SDS and bipy combination is the suitable one for benzaldehyde oxidation.

  13. Cytotoxic and Antitumour Studies of Acetoacetanilide N(4)-methyl(phenyl)thiosemicarbazone and its Transition Metal Complexes

    PubMed Central

    Priya, N. P.; Firdous, A. P.; Jeevana, R.; Aravindakshan, K. K.

    2015-01-01

    Cytotoxic activities of acetoacetanilide N(4)-methyl(phenyl)thiosemicarbazone (L2H) and its seven different metal complexes were studied. Of these, IC50 value of the copper complex was found to be 46 μg/ml. Antitumour studies of this copper complex was carried out using Daltons Lymphoma Ascites cell-induced solid tumour model and Ehrlich's Ascites Carcinoma cell-induced ascites tumour model. Administration of the copper complex at different concentrations (10, 5 and 1 mg/kg b. wt) inhibited the solid tumour development in mice and increased the mean survival rate and the life span of Ascites tumour bearing mice in a concentration dependent manner.

  14. Growth and characterization of benzaldehyde 4-nitro phenyl hydrazone (BPH) single crystal: A proficient second order nonlinear optical material

    NASA Astrophysics Data System (ADS)

    Saravanan, M.; Abraham Rajasekar, S.

    2016-04-01

    The crystals (benzaldehyde 4-nitro phenyl hydrazone (BPH)) appropriate for NLO appliance were grown by the slow cooling method. The solubility and metastable zone width measurement of BPH specimen was studied. The material crystallizes in the monoclinic crystal system with noncentrosymmetric space group of Cc. The optical precision in the whole visible region was found to be excellent for non-linear optical claim. Excellence of the grown crystal is ascertained by the HRXRD and etching studies. Laser Damage Threshold and Photoluminescence studies designate that the grown crystal contains less imperfection. The mechanical behaviour of BPH sample at different temperatures was investigated to determine the hardness stability of the grown specimen. The piezoelectric temperament and the relative Second Harmonic Generation (for diverse particle sizes) of the material were also studied. The dielectric studies were executed at varied temperatures and frequencies to investigate the electrical properties. Photoconductivity measurement enumerates consummate of inducing dipoles due to strong incident radiation and also divulge the nonlinear behaviour of the material. The third order nonlinear optical properties of BPH crystals were deliberate by Z-scan method.

  15. A nanoporous 3D zinc(II) metal-organic framework for selective absorption of benzaldehyde and formaldehyde

    NASA Astrophysics Data System (ADS)

    Moradpour, Tahereh; Abbasi, Alireza; Van Hecke, Kristof

    2015-08-01

    A new 3D nanoporous metal-organic framework (MOF), [[Zn4O(C24H15N6O6)2(H2O)2]6H2ODMF]n (1) based on 4,4?,4?-s-triazine-1,3,5-triyltri-p-aminobenzoate (TATAB) ligand was solvothermally synthesized and characterized by single-crystal X-ray diffraction, Powder X-ray diffraction (PXRD), infrared spectroscopy (IR) and Brunauer-Emmett-Teller (BET) analyses. X-ray single crystal diffraction analysis reveals that 1 exhibits a 3D network with new kvh1 topology. Semi-empirical (AM1) calculations were carried out to obtain stable conformers for TATAB ligand. In addition, the absorption of two typical aldehydes (benzaldehyde and formaldehyde) in the presence of 1 was investigated and the effect of the aldehyde concentration, exposure time and temperature was studied. It was found that compound 1 has a potential for the absorption of aldehydes under mild conditions.

  16. Using heavy atom rare gas matrix to control the reactivity of 4-methoxybenzaldehyde: A comparison with benzaldehyde

    NASA Astrophysics Data System (ADS)

    Kuş, Nihal; Sharma, Archna; Reva, Igor; Lapinski, Leszek; Fausto, Rui

    2012-04-01

    Different patterns of photochemical behavior were observed for 4-methoxybenzaldehyde (p-anisaldehyde) isolated in xenon and in argon matrices. Monomers of the compound isolated in solid Xe decarbonylate upon middle ultraviolet irradiation, yielding methoxybenzene (anisole), and CO. On the other hand, p-anisaldehyde isolated in an Ar matrix and subjected to identical irradiation, predominantly isomerizes to the closed-ring isomeric ketene (4-methoxycyclohexa-2,4-dien-1-ylidene) methanone. Experimental detection of a closed-ring ketene photoproduct, generated from an aromatic aldehyde, constitutes a rare observation. The difference between the patterns of photochemical transformations of p-anisaldehyde isolated in argon and xenon environments can be attributed to the external heavy-atom effect, where xenon enhances the rate of intersystem crossing from the singlet to the triplet manifold in which decarbonylation (via p-methoxybenzoyl radical) takes place. The parent compound, benzaldehyde, decarbonylates (to benzene + CO) when subjected to middle ultraviolet irradiation in both argon and xenon matrices. This demonstrates the role of the methoxy p-anisaldehyde substituent in activation of the reaction channel leading to the formation of the ketene photoproduct.

  17. Using heavy atom rare gas matrix to control the reactivity of 4-methoxybenzaldehyde: A comparison with benzaldehyde

    SciTech Connect

    Kus, Nihal; Sharma, Archna; Reva, Igor; Fausto, Rui; Lapinski, Leszek

    2012-04-14

    Different patterns of photochemical behavior were observed for 4-methoxybenzaldehyde (p-anisaldehyde) isolated in xenon and in argon matrices. Monomers of the compound isolated in solid Xe decarbonylate upon middle ultraviolet irradiation, yielding methoxybenzene (anisole), and CO. On the other hand, p-anisaldehyde isolated in an Ar matrix and subjected to identical irradiation, predominantly isomerizes to the closed-ring isomeric ketene (4-methoxycyclohexa-2,4-dien-1-ylidene) methanone. Experimental detection of a closed-ring ketene photoproduct, generated from an aromatic aldehyde, constitutes a rare observation. The difference between the patterns of photochemical transformations of p-anisaldehyde isolated in argon and xenon environments can be attributed to the external heavy-atom effect, where xenon enhances the rate of intersystem crossing from the singlet to the triplet manifold in which decarbonylation (via p-methoxybenzoyl radical) takes place. The parent compound, benzaldehyde, decarbonylates (to benzene + CO) when subjected to middle ultraviolet irradiation in both argon and xenon matrices. This demonstrates the role of the methoxy p-anisaldehyde substituent in activation of the reaction channel leading to the formation of the ketene photoproduct.

  18. Vibrational, NMR and UV-Visible spectroscopic investigation, VCD and NLO studies on Benzophenone thiosemicarbazone using computational calculations

    NASA Astrophysics Data System (ADS)

    Moorthy, N.; Jobe Prabakar, P. C.; Ramalingam, S.; Periandy, S.; Parasuraman, K.

    2016-04-01

    In order to explore the unbelievable NLO property of prepared Benzophenone thiosemicarbazone (BPTSC), the experimental and theoretical investigation has been made. The theoretical calculations were made using RHF and CAM-B3LYP methods at 6-311++G(d,p) basis set. The title compound contains Cdbnd S ligand which helps to improve the second harmonic generation (SHG) efficiency. The molecule has been examined in terms of the vibrational, electronic and optical properties. The entire molecular behavior was studied by their fundamental IR and Raman wavenumbers and was compared with the theoretical aspect. The molecular chirality has been studied by performing vibrational circular dichroism (circularly polarized infrared radiation). The Mulliken charge levels of the compound ensure the perturbation of atomic charges according to the ligand. The molecular interaction of frontier orbitals emphasizes the modification of chemical properties of the compound through the reaction path. The enormous amount of NLO activity was induced by the Benzophenone in thiosemicarbazone. The Gibbs free energy was evaluated at different temperature and from which the enhancement of chemical stability was stressed. The VCD spectrum was simulated and the optical dichroism of the compound has been analyzed.

  19. Comparative evaluation of Bis(thiosemicarbazone)- Biotin and Met-ac-TE3A for tumor imaging.

    PubMed

    Singh, Sweta; Tiwari, Anjani K; Varshney, Raunak; Mathur, R; Shukla, Gauri; Bag, N; Singh, B; Mishra, Anil K

    2016-01-15

    2,2',2?-(11-(2-((4-mercapto-1-methoxy-1-oxobutan-2-yl)amino)-2-oxoethyl)-1,4,8,11-tetraaza cyclotetradecane-1,4,8-triyl)triacetic acid, Met-ac-TE3A and (E)-N-methyl-2-((E)-3-(2-(2-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl)hydrazinecarbono-thioyl)hydrazonobutan-2-ylidene)hydrazinecarbothioamide, Bis(thiosemicarbazone)- Biotin were synthesized and evaluated for imaging application. The pharmacokinetics of these ligands were determined by tracer methods. In vitro human serum stability of (99m)Tc Met-ac-TE3A/(99m)Tc Bis(thiosemicarbazone)-Biotin after 24h was found to be 96.5% and 97.0% respectively. Blood kinetics of both ligands in normal rabbits showed biphasic clearance pattern. Ex vivo biodistribution study revealed significant initial tumor uptake and high tumor/muscles ratio which is a pre-requisite condition for a ligand to work as SPECT-radiopharmaceutical for tumor imaging. PMID:26436844

  20. Synthesis, spectroscopic characterization, structural studies and antibacterial and antitumor activities of diorganotin complexes with 3-methoxysalicylaldehyde thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Khandani, Marzieh; Sedaghat, Tahereh; Erfani, Nasrollah; Haghshenas, Mohammad Reza; Khavasi, Hamid Reza

    2013-04-01

    Three organotin(IV) complexes, Ph2Sn(mstsc) (1), Me2Sn(mstsc) (2) and Bu2Sn(mstsc) (3), have been synthesized from reaction of R2SnCl2 (R = Ph, Me and Bu) with 3-methoxysalicylaldehyde thiosemicarbazone (H2mstsc). The synthesized complexes have been characterized by elemental analysis and FT-IR, 1H, 13C and 119Sn NMR spectroscopy. The structures of 2 and 3 have been also confirmed by X-ray crystallography. On the basis of spectral and structural data thiosemicarbazone acts as a tridentate dianionic ligand and coordinates to tin through phenolic oxygen, the azomethine nitrogen and thiolate sulfur atoms. The metal coordination geometry for 2 and 3 is described as distorted square pyramid and the crystal lattices are stabilized by intermolecular hydrogen bands. On the basis of 119Sn NMR data, coordination number of tin retains five in solution. The in vitro antibacterial activity of ligand and its complexes has been evaluated against one Gram-positive and three Gram-negative bacteria. Complex 2 exhibited good activity along with the standard antibacterial drugs. The in vitro cytotoxicities of the synthesized compounds against Jurkat cells were evaluated by the standard WST-1 assay. The activity decreases in the order 3 > 1 > 2 = H2mstsc.

  1. Interaction of Triapine and related thiosemicarbazones with iron(III)/(II) and gallium(III): a comparative solution equilibrium study†

    PubMed Central

    Enyedy, Éva A.; Primik, Michael F.; Kowol, Christian R.; Arion, Vladimir B.; Kiss, Tamás; Keppler, Bernhard K.

    2012-01-01

    Stoichiometry and stability of GaIII, FeIII, FeII complexes of Triapine and five related α-N heterocyclic thiosemicarbazones with potential antitumor activity have been determined by pH-potentiometry, UV-vis spectrophotometry, 1H NMR spectroscopy, and spectrofluorimetry in aqueous solution (with 30% DMSO), together with the characterization of the proton dissociation processes. Additionally, the redox properties of the iron complexes were studied by cyclic voltammetry at various pH values. Formation of high stability bis-ligand complexes was found in all cases, which are predominant at physiological pH with FeIII/FeII, whilst only at the acidic pH range with GaIII. The results show that among the thiosemicarbazones with various substituents the N-terminal dimethylation does not exert a measurable effect on the redox potential, but has the highest impact on the stability of the complexes as well as the cytotoxicity, especially in the absence of a pyridine-NH2 group in the molecule. In addition the fluorescence properties of the ligands in aqueous solution and their changes caused by GaIII were studied. PMID:21523301

  2. Comparative evaluation of Bis(thiosemicarbazone)- Biotin and Met-ac-TE3A for tumor imaging

    NASA Astrophysics Data System (ADS)

    Singh, Sweta; Tiwari, Anjani K.; Varshney, Raunak; Mathur, R.; Shukla, Gauri; Bag, N.; Singh, B.; Mishra, Anil K.

    2016-01-01

    2,2‧,2″-(11-(2-((4-mercapto-1-methoxy-1-oxobutan-2-yl)amino)-2-oxoethyl)-1,4,8,11-tetraaza cyclotetradecane-1,4,8-triyl)triacetic acid, Met-ac-TE3A and (E)-N-methyl-2-((E)-3-(2-(2-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl)hydrazinecarbono-thioyl)hydrazonobutan-2-ylidene)hydrazinecarbothioamide, Bis(thiosemicarbazone)- Biotin were synthesized and evaluated for imaging application. The pharmacokinetics of these ligands were determined by tracer methods. In vitro human serum stability of 99mTc Met-ac-TE3A/99mTc Bis(thiosemicarbazone)-Biotin after 24 h was found to be 96.5% and 97.0% respectively. Blood kinetics of both ligands in normal rabbits showed biphasic clearance pattern. Ex vivo biodistribution study revealed significant initial tumor uptake and high tumor/muscles ratio which is a pre-requisite condition for a ligand to work as SPECT-radiopharmaceutical for tumor imaging.

  3. Synthesis and spectral feature of benzophenone-substituted thiosemicarbazones and their Ni(II) and Cu(II) complexes

    NASA Astrophysics Data System (ADS)

    El-Asmy, A. A.; Al-Hazmi, G. A. A.

    2009-01-01

    The ligational behavior of 2-hydroxybenzophenone and 2-hydroxy-4-methoxybenzophenone N-substituted thiosemicarbazones towards Ni(II) and Cu(II) ions has been investigated. The isolated complexes were identified by elemental analyses, molar conductance, magnetic moment, IR, UV-vis and ESR spectral studies. The IR spectra indicated that the investigated thiosemicarbazones lost the N 2 proton or the N 2 and OH protons and act as mononegative or binegative tridentate ligands. The ligands containing methoxy group facilitate the deprotonation of OH by resonance more than the SH. Most of the Ni(II) complexes measured subnormal magnetic moments due to square-planar + tetrahedral configuration and supported by the electronic spectra. The percentage of square-planar to tetrahedral was calculated and found in agreement with the ligand splitting energy (10Dq). Also, Cu(II) complexes measured subnormal values due to the interaction between copper centers; the lower the value the higher the interaction. It was found that the substitutent has a noticeable effect on the distortion of the complex. The ESR spectra of some solid Cu(II) complexes at room temperature exhibit g|| > g? > 2.0023 confirming a square-planar structure.

  4. Evaluation of the Anti-Schistosoma mansoni Activity of Thiosemicarbazones and Thiazoles

    PubMed Central

    de Oliveira, Sheilla Andrade; de Oliveira Filho, Gevnio Bezerra; Moreira, Diogo Rodrigo Magalhaes; Gomes, Paulo Andr Teixeira; da Silva, Anekcia Lauro; de Barros, Andria Ferreira; da Silva, Aline Caroline; dos Santos, Thiago Andr Ramos; Pereira, Valria Rgo Alves; Gonalves, Gabriel Gazzoni Arajo; Brayner, Fbio Andr; Alves, Luiz Carlos; Wanderley, Almir Gonalves; Leite, Ana Cristina Lima

    2014-01-01

    Schistosomiasis is a chronic and debilitating disease caused by a trematode of the genus Schistosoma and affects over 207 million people. Chemotherapy is the only immediate recourse for minimizing the prevalence of this disease and involves predominately the administration of a single drug, praziquantel (PZQ). Although PZQ has proven efficacy, there is a recognized need to develop new drugs as schistosomicides since studies have shown that repeated use of this drug in areas of endemicity may cause a temporary reduction in susceptibility in isolates of Schistosoma mansoni. Hydrazones, thiosemicarbazones, phthalimides, and thiazoles are thus regarded as privileged structures used for a broad spectrum of activities and are potential candidates for sources of new drug prototypes. The present study determined the in vitro schistosomicidal activity of 10 molecules containing these structures. During the assays, parameters such motility and mortality, oviposition, morphological changes in the tegument, cytotoxicity, and immunomodulatory activity caused by these compounds were evaluated. The results showed that compounds formed of thiazole and phthalimide led to higher mortality of worms, with a significant decline in motility, inhibition of pairing and oviposition, and a mortality rate of 100% starting from 144 h of exposure. These compounds also stimulated the production of nitric oxide and tumor necrosis factor alpha (TNF-?), thereby demonstrating the presence of immunomodulatory activity. The phthalyl thiazole LpQM-45 caused significant ultrastructural alterations, with destruction of the tegument in both male and female worms. According to the present study, phthalyl thiazole compounds possess antischistosomal activities and should form the basis for future experimental and clinical trials. PMID:24165185

  5. Antibacterial, antifungal and in vitro antileukaemia activity of metal complexes with thiosemicarbazones

    PubMed Central

    Pahontu, Elena; Julea, Felicia; Rosu, Tudor; Purcarea, Victor; Chumakov, Yurie; Petrenco, Petru; Gulea, Aurelian

    2015-01-01

    1-phenyl-3-methyl-4-benzoyl-5-pyrazolone 4-ethyl-thiosemicarbazone (HL) and its copper(II), vanadium(V) and nickel(II) complexes: [Cu(L)(Cl)]·C2H5OH·(1), [Cu(L)2]·H2O (2), [Cu(L)(Br)]·H2O·CH3OH (3), [Cu(L)(NO3)]·2C2H5OH (4), [VO2(L)]·2H2O (5), [Ni(L)2]·H2O (6), were synthesized and characterized. The ligand has been characterized by elemental analyses, IR, 1H NMR and 13C NMR spectroscopy. The tridentate nature of the ligand is evident from the IR spectra. The copper(II), vanadium(V) and nickel(II) complexes have been characterized by different physico-chemical techniques such as molar conductivity, magnetic susceptibility measurements and electronic, infrared and electron paramagnetic resonance spectral studies. The structures of the ligand and its copper(II) (2, 4), and vanadium(V) (5) complexes have been determined by single-crystal X-ray diffraction. The composition of the coordination polyhedron of the central atom in 2, 4 and 5 is different. The tetrahedral coordination geometry of Cu was found in complex 2 while in complex 4, it is square planar, in complex 5 the coordination polyhedron of the central ion is distorted square pyramid. The in vitro antibacterial activity of the complexes against Escherichia coli, Salmonella abony, Staphylococcus aureus, Bacillus cereus and the antifungal activity against Candida albicans strains was higher for the metal complexes than for free ligand. The effect of the free ligand and its metal complexes on the proliferation of HL-60 cells was tested. PMID:25708540

  6. Interaction of acetone, hydroxyacetone, acetaldehyde and benzaldehyde with the surface of water ice and HNO33H2O ice.

    PubMed

    Lasne, Jrme; Laffon, Carine; Parent, Philippe

    2012-01-14

    Oxygenated volatile organic compounds (OVOCs) influence the oxidative properties of the atmosphere, and their transport from the ground may occur by scavenging by the HNO(3)-rich supercooled water droplets found in polluted convective air masses. With infrared spectroscopy, we have studied the interactions of four typical atmospheric OVOCs (acetone, hydroxyacetone, acetaldehyde and benzaldehyde) with model surfaces of water ice and of trihydrated nitric acid (NAT) ice. We show that these molecules weakly adsorb on water ice and NAT by hydrogen bonding. No chemical reaction occurs between the molecules and the NAT substrate, the OVOCs remaining intact when in contact with hydrated HNO(3) in atmospheric ice clouds. PMID:22109680

  7. Microwave gallium-68 radiochemistry for kinetically stable bis(thiosemicarbazone) complexes: structural investigations and cellular uptake under hypoxia.

    PubMed

    Alam, Israt S; Arrowsmith, Rory L; Cortezon-Tamarit, Fernando; Twyman, Frazer; Kociok-Köhn, Gabriele; Botchway, Stanley W; Dilworth, Jonathan R; Carroll, Laurence; Aboagye, Eric O; Pascu, Sofia I

    2015-12-14

    We report the microwave synthesis of several bis(thiosemicarbazones) and the rapid gallium-68 incorporation to give the corresponding metal complexes. These proved kinetically stable under 'cold' and 'hot' biological assays and were investigated using laser scanning confocal microscopy, flow cytometry and radioactive cell retention studies under normoxia and hypoxia. (68)Ga complex retention was found to be 34% higher in hypoxic cells than in normoxic cells over 30 min, further increasing to 53% at 120 min. Our data suggests that this class of gallium complexes show hypoxia selectivity suitable for imaging in living cells and in vivo tests by microPET in nude athymic mice showed that they are excreted within 1 h of their administration. PMID:26583314

  8. Synthesis, antioxidant activities of the nickel(II), iron(III) and oxovanadium(IV) complexes with N2O2 chelating thiosemicarbazones.

    PubMed

    Bal-Demirci, Tlay; Sahin, Musa; Ozyrek, Mustafa; Kondak?, Esin; Ulkseven, Bahri

    2014-05-21

    The nickel(II), iron(III) and oxovanadium(IV) complexes of the N2O2 chelating thiosemicarbazones were synthesized using 4-hydroxysalicyladehyde-S-methylthiosemicarbazone and R1-substitute-salicylaldehyde (R1: 4-OH, H) in the presence of Ni(II), Fe(III), VO(IV) ions by the template reaction. The structures of the thiosemicarbazone complexes were characterized by FT-IR, (1)H NMR, elemental, ESI-MS and APCI-MS analysis. The synthesized compounds were screened for their antioxidant capacity by using the cupric reducing antioxidant capacity (CUPRAC) method. Trolox equivalent antioxidant capacity (TEAC) of iron(III) complex, 1c, was measured to be higher than that of the other complexes. Other parameters of antioxidant activity (scavenging effects on OH, O2(-) and H2O2) of these compounds were also determined. All the compounds have shown encouraging ROS scavenging activities. PMID:24656797

  9. Crystal structures of 5-Bromo-2-hydroxybenzaldehyde, 2-hydroxy-3-methoxybenzaldehyde, and 2-hydroxynaphthalene-1-carbaldehyde 4-(2-pyridyl) thiosemicarbazones

    NASA Astrophysics Data System (ADS)

    Chumakov, Yu. M.; Petrenko, P. A.; Codita, T. B.; Tsapkov, V. I.; Poirier, D.; Gulea, A. P.

    2014-03-01

    5-Bromo-2-hydroxybenzaldehyde, 2-hydroxy-3-methoxybenzaldehyde, and 2-hydroxynaphthalene-1-carbaldehyde 4-(2-pyridyl) thiosemicarbazones ( I-III, respectively) were synthesized and their crystal structures were determined by X-ray diffraction. All these molecules are almost planar. The presence of bulky substituents at the terminal nitrogen atoms of these molecules does not lead to changes in the conformation of the thiosemicarbazide moiety. Depending on the nature of substituents in the phenol rings, the crystals are composed of either centrosymmetric dimers ( I) or infinite chains ( II and III). In the concentration range of 10-5-10-7 mol/L, thiosemicarbazones I-III selectively inhibit the growth of human myeloid leukemia HL60 cells.

  10. Enhanced targeting of mitochondrial peroxide defense by the combined use of thiosemicarbazones and inhibitors of thioredoxin reductase.

    PubMed

    Myers, Charles R

    2016-02-01

    Peroxiredoxin-3 (Prx3) accounts for about 90% of mitochondrial peroxidase activity, and its marked upregulation in many cancers is important for cell survival. Prx3 oxidation can critically alter peroxide signaling and defense and can be a seminal event in promoting cell death. Here it is shown that this mechanism can be exploited pharmacologically by combinations of clinically available drugs that compromise Prx3 function in different ways. Clinically relevant levels of the thiosemicarbazone iron chelators triapine (Tp) and 2,2'-Dipyridyl-N,N-dimethylsemicarbazone (Dp44mT) promote selective oxidation of mitochondrial Prx3, but not cytosolic Prx1, in multiple human lung and ovarian cancer lines. Decreased cell survival closely correlates with Prx3 oxidation. However, Prx3 oxidation is not merely an indicator of cell death as cytotoxic concentrations of cisplatin do not cause Prx3 oxidation. The siRNA-mediated suppression of either Prx3 or thioredoxin-2, which supports Prx3, enhances Tp's cytotoxicity. Tp-mediated Prx3 oxidation is driven by enhanced peroxide generation, but not by nitric oxide. Many tumors overexpress thioredoxin reductase (TrxR) which supports Prx activity. Direct inhibitors of TrxR (e.g. auranofin, cisplatin) markedly enhanced Tp's cytotoxicity, and auranofin enhanced Prx3 oxidation by low dose Tp. Together, these results support an important role for Prx3 oxidation in the cytotoxicity of Tp, and demonstrate that TrxR inhibitors can significantly enhance Tp's cytotoxicity. Thiosemicarbazone-based regimens could prove effective for targeting Prx3 in a variety of cancers. PMID:26686468

  11. Ribonucleotide reductase inhibition by metal complexes of Triapine (3-aminopyridine-2-carboxaldehyde thiosemicarbazone): A combined experimental and theoretical study

    PubMed Central

    Popovi?-Bijeli?, Ana; Kowol, Christian R.; Lind, Maria E.S.; Luo, Jinghui; Himo, Fahmi; Enyedy, va A.; Arion, Vladimir B.; Grslund, Astrid

    2012-01-01

    Triapine (3-aminopyridine-2-carboxaldehyde thiosemicarbazone, 3-AP) is currently the most promising chemotherapeutic compound among the class of ?-N-heterocyclic thiosemicarbazones. Here we report further insights into the mechanism(s) of anticancer drug activity and inhibition of mouse ribonucleotide reductase (RNR) by Triapine. In addition to the metal-free ligand, its iron(III), gallium(III), zinc(II) and copper (II) complexes were studied, aiming to correlate their cytotoxic activities with their effects on the diferric/tyrosyl radical center of the RNR enzyme in vitro. In this study we propose for the first time a potential specific binding pocket for Triapine on the surface of the mouse R2 RNR protein. In our mechanistic model, interaction with Triapine results in the labilization of the diferric center in the R2 protein. Subsequently the Triapine molecules act as iron chelators. In the absence of external reductants, and in presence of the mouse R2 RNR protein, catalytic amounts of the iron(III)Triapine are reduced to the iron(II)Triapine complex. In the presence of an external reductant (dithiothreitol), stoichiometric amounts of the potently reactive iron (II)Triapine complex are formed. Formation of the iron(II)Triapine complex, as the essential part of the reaction outcome, promotes further reactions with molecular oxygen, which give rise to reactive oxygen species (ROS) and thereby damage the RNR enzyme. Triapine affects the diferric center of the mouse R2 protein and, unlike hydroxyurea, is not a potent reductant, not likely to act directly on the tyrosyl radical. PMID:21955844

  12. Specific accumulation of CYP94A1 transcripts after exposure to gaseous benzaldehyde: induction of lauric acid ?-hydroxylase activity in Vicia sativa exposed to atmospheric pollutants.

    PubMed

    Kastner, P E; Le Calv, S; Diss, L; Sauveplane, V; Franke, R; Schreiber, L; Pinot, F

    2011-01-01

    The effects of air pollutants such as aldehydes, ozone, nitrogen dioxide and benzene on fatty acid ?-hydroxylase activity in Vicia sativa microsomes have been investigated. Four days old etiolated V. sativa seedlings were exposed to different concentrations of selected pollutants for varying exposure times. Growing etiolated V. sativa seedlings in air containing the gaseous benzaldehyde (150 nM) led to an 8-fold enhancement of lauric acid ?-hydroxylase activity in microsomes of treated plants compared to controls grown in pure air (96 10 versus 12 2 pmol/min/mg protein, respectively). The induction increased with increasing gas phase concentrations (10-1300 nM) and the maximum of activity was measured after 48 h of exposure. Northern blot analysis revealed that this induction occurred via transcriptional activation of the gene coding for CYP94A1. The absence of CYP94A2 and CYP94A3 transcription activation together with the missing effect on epoxide hydrolases activities indicate the specificity of CYP94A1 induction by benzaldehyde. Exposure to nitrogen dioxide, ozone and formaldehyde also stimulated lauric acid ?-hydroxylases activity while exposure to benzene did not show any effect. PMID:21035797

  13. Structural, spectral, electrochemistry, thermal properties and theoretical studies on 4-[N, N-di(4-tolyl)amino] benzaldehyde-2-chloro benzoylhydrazone

    NASA Astrophysics Data System (ADS)

    Lizeng, Liu; Wei, Li; Xianfang, Meng; Dongzhi, Liu; Gongfeng, Xu; Zhengchen, Bai

    2014-11-01

    The title compound 4-[N, N-di(4-tolyl)amino] benzaldehyde-2-chloro benzoylhydrazone (C28H24ClN3O, Mr = 453.96) was synthesized by the reaction of 4-[N, N-di(4-tolyl)amino] benzaldehyde with 2-chlorobenzohydrazide, and its structure was characterized by IR, 1H NMR, 13H NMR, high-resolution mass spectrometry and single-crystal X-ray diffraction. The crystal belongs to Monoclinic, space group P2(1)/n with a = 12.626(3), b = 12.609(3), c = 15.837(3) , ? = 90.00(3), Z = 5, V = 2512.5(9) 3, Mr = 453.95, Dc = 1.280 g/cm3, ? = 0.183 mm-1, F(0 0 0) = 1024, R = 0.0432 and wR = 0.1087. X-ray analysis revealed that one of the benzene ring and acylhydrazone were essentially planar, the 2-chloro benzene ring and amide were non-planar, the torsion angles C(1)sbnd C(6)sbnd C(7)sbnd O(1) and C(5)sbnd C(6)sbnd C(7)sbnd O(1) are 61.4(5) and -114.4(4). The thermal stability studies indicate that the title compound is stable up to 341.1 C. The spectral, electrochemistry properties and theoretical studies show that the title compound is a good candidate for the charge-transporting materials.

  14. Tricarbonyl (99m)Tc(i) and Re(i)-thiosemicarbazone complexes: synthesis, characterization and biological evaluation for targeting bacterial infection.

    PubMed

    Nayak, Dipak Kumar; Baishya, Rinku; Natarajan, Ramalingam; Sen, Tuhinadri; Debnath, Mita Chatterjee

    2015-09-28

    Methyl, ethyl and phenyl nitrofuryl thiosemicarbazone ligands (, and respectively) were radiolabeled with freshly prepared aqueous solution of a fac[(99m)Tc(CO)3(H2O)3](+) precursor. The radiochemical yield was around 98% as determined by thin layer chromatography and HPLC. The complexes exhibited substantial stability. The corresponding Re(i) complexes were prepared from a Re(CO)5Br precursor to understand the coordination behavior of the ligands against a tricarbonyl rhenium(i) precursor. The rhenium(i) complexes were characterized by means of IR, NMR and mass spectroscopic studies as well as by X-ray crystallography, and correlated with the technetium complexes by means of HPLC studies. Electrochemical reduction of monomeric Re(CO)3-complexes of nitrofuryl ethyl thiosemicarbazone was also studied using cyclic voltammetry. Biodistribution studies of (99m)Tc(CO)3-labeled thiosemicarbazones in rats intramuscularly infected with S. aureus exhibited substantial in vivo stability of the complex and moderate accumulation at the site of focal infection. PMID:26289802

  15. Synthesis, Spectroscopic and Physicochemical Characterization and Biological Activity of Co(II) and Ni(II) Coordination Compounds with 4-Aminoantipyrine Thiosemicarbazone

    PubMed Central

    2005-01-01

    We describe the synthesis and characterization of cobalt(II) and nickel(II) coordination compounds of 4[N-(furan-2-aldimine)amino]antipyrine thiosemicarbazone (FFAAPTS) and 4[N-(4'-nitrobenzalidene) amino]antipyrine thiosemicarbazone (4'-NO2BAAPTS). All the isolated compounds have the general composition MX2(L)(H2O) (M = Co2+ or Ni2+; X = Cl, Br, NO3, NCS or CH3COO; L = FFAAPTS or 4'-NO2BAAPTS) and M(ClO4)2(L)2 (M = Co2+ or Ni2+; L = FFAAPTS or 4'-NO2BAAPTS). Infrared spectral studies indicate that both the thiosemicarbazones coordinate in their neutral form and they act as {N,N,S} tridentate chelating ligands. Room temperature magnetic measurements and electronic spectral studies suggest the distorted octahedral geometries of the prepared complexes. Thermogravimetric studies are also reported and the possible structures of the complexes are proposed. Antibacterial and antifungal properties of these metal-coordination compounds have also been studied. PMID:18365104

  16. Synthesis and biological evaluation of formazan derivatives

    PubMed Central

    Mariappan, Gurusamy; Korim, Rejaul; Joshi, Nand Madhwa; Alam, Faruk; Hazarika, Rajib; Kumar, Deepak; Uriah, Tiewlasubon

    2010-01-01

    The formazan derivatives (FM1–FM5) were synthesized by the reaction of benzaldehyde phenylhydrazone with substituted aromatic and hetero aromatic amines. The structures of the synthesized compounds were then elucidated using UV, IR, 1H NMR and mass spectral data. The synthesized derivatives were screened for anticonvulsant, antibacterial and antiviral activities. All the compounds showed remarkable antibacterial activity at 250 μg/ml, but FM4 and FM3 did not show any inhibition on Staphylococcus aureus and Vibriocholera, respectively. All the compounds showed significant anticonvulsant effect at 100 mg/kg p.o. and the experimental data were statistically significant at P<0.001 level. But none of the compounds was effective against Japanese encephalitis virus. PMID:22247879

  17. Complex formation between uranyl and various thiosemicarbazide derivatives

    SciTech Connect

    Chuguryan, D.G.; Dzyubenko, V.I.

    1987-01-01

    Complex formation between hexavalent uranium and salicylaldehyde thiosemicarbazone (H/sub 2/L), salicylaldehyde S-methyl-isothiosemicarbazone (H/sub 2/Q), S-methyl-N/sub 1/,N/sub 4/-bis(salicylidene)isothiosemicarbazide(H/sub 2/Z), and thiosemicarbazidodiacetic acid (H/sub 2/R) has been studied spectrophotometrically in solution. Stability constants for complexes having the composition UO/sub 2/A have been calculated. Solid uranyl derivatives having the composition UO/sub 2/L x 2H/sub 2/O, UO/sub 2/Q x 2H/sub 2/O, UO/sub 2/Z x 2H/sub 2/O, and UO/sub 2/R x 2H/sub 2/O have been obtained. These derivatives were isolated and their IR spectroscopic behavior and thermal properties were investigated.

  18. OZONE REACTION WITH N-ALDEHYDES (N=4-10), BENZALDEHYDE, ETHANOL, ISOPROPANOL, AND N-PROPANOL ADSORBED ON A DUAL-BED GRAPHITIZED CARBON/CARBON MOLECULAR SIEVE ADSORBENT CARTRIDGE

    EPA Science Inventory

    Ozone reacts with n-aldehydes (n = 4 - 10), benzaldehyde, ethanol, isopropanol, and n-propanol adsorbed on a dual-bed graphitized carbon/carbon molecular sieve adsorbent cartridge. Destruction of n-aldehydes increases with n number and with ozone concentration. In some samp...

  19. Potent 5-nitrofuran derivatives inhibitors of Trypanosoma cruzi growth: Electrochemical, spectroscopic and biological studies

    NASA Astrophysics Data System (ADS)

    Maria Aravena, C.; Claudio Olea, A.; Cerecetto, Hugo; Gonzlez, Mercedes; Maya, Juan Diego; Rodrguez-Becerra, Jorge

    2011-07-01

    Cyclic voltammetry and electron spin resonance techniques were used in the investigation of several potential antiprotozoal containing thiosemicarbazone and carbamate nitrofurans. In the electrochemical behaviour, a self-protonation process involving the nitro group was observed. The reactivity of the nitro anion radical for these derivatives with glutathione, a biological relevant thiol, was also studied in means of cyclic voltammetry. These studies demonstrated that glutathione could react with radical species from 5-nitrofuryl system. Furthermore, from the voltammetric results, some parameters of biological significance as E71 (indicative of the biological nitro anion radical formation), and K (thermodynamic indicator the of oxygen redox cycling) have been calculated. We also evaluated the stability of the nitro anion radical in terms of the dimerization constant ( kd). The nitrofuran-free radicals from cyclic voltammetry were characterized by electron spin resonance. A clear dependence between both the thiosemicarbazone or carbamate substructure and the length of the linker, furyl- or furylpropenyl-spacer, and the delocalization of the unpaired electron was observed. Through of biological assays we obtained important parameters that account for the selective anti-trypanosomal activity of these derivatives. The trypomastigote viability study showed that all derivatives are as active as in the epimastigote form of the parasite in a doses dependent manner.

  20. Active-Site Engineering of Benzaldehyde Lyase Shows That a Point Mutation Can Confer Both New Reactivity and Susceptibility to Mechanism-Based Inhibition

    SciTech Connect

    Brandt, Gabriel S.; Kneen, Malea M.; Petsko, Gregory A.; Ringe, Dagmar; McLeish, Michael J.

    2010-02-11

    Benzaldehyde lyase (BAL) from Pseudomonas putida is a thiamin diphosphate (ThDP)-dependent enzyme that catalyzes the breakdown of (R)-benzoin. Here we report that a point mutant, BAL A28S, not only catalyzes the decarboxylation of benzoylformate but, like benzoylformate decarboxylase (BFDC), is also inactivated by the benzoylformate analogues methyl benzoylphosphonate (MBP) and benzoylphosphonate (BP). The latter has no effect on wild-type BAL, and the inactivation of the A28S variant is shown to result from phosphorylation of the newly introduced serine residue. This lends support to the proposal that an appropriately placed nucleophile facilitates the expulsion of carbon dioxide from the active site in many ThDP-dependent decarboxylases.

  1. High efficient photocatalytic selective oxidation of benzyl alcohol to benzaldehyde by solvothermal-synthesized ZnIn{sub 2}S{sub 4} microspheres under visible light irradiation

    SciTech Connect

    Chen, Zhixin; Xu, Jingjing; Ren, Zhuyun; He, Yunhui; Xiao, Guangcan

    2013-09-15

    Hexagonal ZnIn{sub 2}S{sub 4} samples have been synthesized by a solvothermal method. Their properties have been determined by X-ray diffraction, ultravioletvisible-light diffuse reflectance spectra, field emission scanning electron microscopy, nitrogen adsorptiondesorption and X-ray photoelectron spectra. These results demonstrate that ethanol solvent has significant influence on the morphology, optical and electronic nature for such marigold-like ZnIn{sub 2}S{sub 4} microspheres. The visible light photocatalytic activities of the ZnIn{sub 2}S{sub 4} have been evaluated by selective oxidation of benzyl alcohol to benzaldehyde using molecular oxygen as oxidant. The results show that 100% conversion along with >99% selectivity are reached over ZnIn{sub 2}S{sub 4} prepared in ethanol solvent under visible light irradiation (?>420 nm) of 2 h, but only 58% conversion and 57% yield are reached over ZnIn{sub 2}S{sub 4} prepared in aqueous solvent. A possible mechanism of the high photocatalytic activity for selective oxidation of benzyl alcohol over ZnIn{sub 2}S{sub 4} is proposed and discussed. - Graphical abstract: Marigold-like ZnIn{sub 2}S{sub 4} microspheres were synthesized by a solvothermal method. The high visible photocatalytic activities of ZnIn{sub 2}S{sub 4} were evaluated by selective oxidation of benzyl alcohol to benzaldehyde under mild conditions. Display Omitted - Highlights: Marigold-like ZnIn{sub 2}S{sub 4} microspheres were synthesized by a solvothermal method. The solvents have a remarkably influence on the morphology and properties of samples. It is the first time to apply ZnIn{sub 2}S{sub 4} for selective oxidation of benzyl alcohol. ZnIn{sub 2}S{sub 4} shows high photocatalytic activity for selective oxidation of benzyl alcohol.

  2. Synthesis of Naphthalenes through Three-Component Coupling of Alkynes, Fischer Carbene Complexes, and Benzaldehyde Hydrazones via Isoindole Intermediates

    PubMed Central

    Duan, Shaofeng; Sinha-Mahapatra, Dilip K.; Herndon, James W.

    2008-01-01

    The synthesis of naphthalene derivatives through three-component coupling of 2-alkynylbenzaldehyde hydrazones with carbene complexes and electron-deficient alkynes has been examined. The reaction involves formation of an isoindole derivative, followed by intramolecular DielsAlder reaction, followed by nitrene extrusion. The reaction was highly regioselective using unsymmetrical alkynes. PMID:18351767

  3. Synthesis of naphthalenes through three-component coupling of alkynes, Fischer carbene complexes, and benzaldehyde hydrazones via isoindole intermediates.

    PubMed

    Duan, Shaofeng; Sinha-Mahapatra, Dilip K; Herndon, James W

    2008-04-17

    The synthesis of naphthalene derivatives through three-component coupling of 2-alkynylbenzaldehyde hydrazones with carbene complexes and electron-deficient alkynes has been examined. The reaction involves formation of an isoindole derivative, followed by intramolecular Diels-Alder reaction, followed by nitrene extrusion. The reaction was highly regioselective using unsymmetrical alkynes. PMID:18351767

  4. Ferroquine and its derivatives: new generation of antimalarial agents.

    PubMed

    Wani, Waseem A; Jameel, Ehtesham; Baig, Umair; Mumtazuddin, Syed; Hun, Lee Ting

    2015-08-28

    Malaria has been teasing human populations from a long time. Presently, several classes of antimalarial drugs are available in market, but the issues of toxicity, lower efficacy and the resistance by malarial parasites have decreased their overall therapeutic indices. Thus, the search for new promising antimalarials continues, however, the battle against malaria is far from over. Ferroquine is a derivative of chloroquine with antimalarial properties. It is the most successful of the chloroquine derivatives. Not only ferroquine, but also its derivatives have shown promising potential as antimalarials of clinical interest. Presently, much research is dedicated to the development of ferroquine derivatives as safe alternatives to antimalarial chemotherapy. The present article describes the structural, chemical and biological features of ferroquine. Several classes of ferroquine derivatives including hydroxyferroquines, trioxaferroquines, chloroquine-bridged ferrocenophanes, thiosemicarbazone derivatives, ferrocene dual conjugates, 4-N-substituted derivatives, and others have been discussed. Besides, the mechanism of action of ferroquine has been discussed. A careful observation has been made into pharmacologically significant ferroquine derivatives with better or equal therapeutic effects to that of chloroquine and ferroquine. A brief discussion of the toxicities of ferroquine derivatives has been made. Finally, efforts have been made to discuss the current challenges and future perspectives of ferroquine-based antimalarial drug development. PMID:26188909

  5. Synthesis, characterization and in vitro anti-neoplastic activity of gypsogenin derivatives.

    PubMed

    Emirda?-ztrk, Safiye; Babahan, ?lknur; zmen, Ali

    2014-04-01

    Gypsogenin (L(1); 3-hydroxy-23-oxoolean-12-en-28-oic acid), a natural saponin, was isolated from the boiling water extract of Gypsophila arrostii roots. In addition, the derivatives gypsogenin thiosemicarbazone (L(2); 23-[(aminocarbonothioyl)hydrazono]-3-hydroxolean-12-en-28-oic acid) and gypsogenin thiosemicarbazone glyoxime (L(3)H2; (3?)-3-hydroxy-23-[({[(1Z,2E)-N-hydroxy-2-(hydroxyimino)ethanimidoyl]amino}carbonothioyl)hydrazono] olean-12-en-28-oic acid) as well as the Cu(II) and Co(II) complexes of L(3)H2 were prepared. The structures were established on NMR analysis ((1)H, (13)C NMR, HMBC, HMQC, and NOESY), FT-IR and completed by analysis of LC/MS. Furthermore, the antiproliferative effects of the Co(II) and Cu(II) complexes of the gypsogenin derivatives were assayed in human promyelocytic leukemia (HL 60) cells. These complexes were found to be potent anticancer agents with concentrations that inhibited 50% of proliferation (IpC50) between 5?M and 40?M. Cell death was distinguished by HO/PI double staining. The Co(II) complex of L(3)H2 has shown approximately %50 apoptotic effect at 10?M concentration. Paclitaxel has been used as positive control. PMID:24463219

  6. New potentiometric transducer based on a Mn(II) [2-formylquinoline thiosemicarbazone] complex for static and hydrodynamic assessment of azides.

    PubMed

    Kamel, Ayman H

    2015-11-01

    A new potentiometric transducer for selective recognition of azide is characterized and developed. The PVC plasticized based sensor incorporates Mn(II) [2-formylquinoline thiosemicarbazone] complex in the presence of tri dodecyl methyl ammonium chloride (TDMAC) as a lipophilic cationic additive. The sensor displayed a near-Nernstian response for azide over 1.010(-2)-1.010(-5) mol L(-1), with an anionic slope of -55.80.6 mV decade(-1) and lower limit of detection 0.34 g mL(-1). The sensor was pH independent in the range 5.5-9 and presented good selectivity features towards several inorganic anions, and it is easily used in a flow injection system and compared with a tubular detector. The intrinsic characteristics of the detector in a low dispersion manifold were determined and compared with data obtained under a hydrodynamic mode of operation. This simple and inexpensive automation, with a good potentiometric detector, enabled the analysis of ~33 samples h(-1) without requiring pre-treatment procedures. The proposed method is also applied to the analysis of trace levels of azide in primer mixtures. Significantly improved accuracy, precision, response time, stability and selectivity were offered by these simple and cost-effective potentiometric sensor compared with other standard techniques. The method has the requisite accuracy, sensitivity and precision to determine azide ions. PMID:26452931

  7. Complexation of a 1-Indanone Thiosemicarbazone with Hydroxypropyl-?-Cyclodextrin Enhances Its Activity Against a Hepatitis C Virus Surrogate Model.

    PubMed

    Glisoni, Romina J; Castro, Eliana F; Cavallaro, Luca V; Moglioni, Albertina G; Sosnik, Alejandro

    2015-06-01

    The current standard of care of the infection by hepatitis C virus (HCV) is effective in a limited number of patients and the high cost hinders therapy affordability and compliance. In this context, the research of new direct-acting antiviral agents (DAAs) for a more effective and long-lasting therapy is an urgent need and an area of active investigation. In an effort to develop novel DAAs, a series of 1-indanone thiosemicarbazones (TSCs) was synthesized and fully characterized. However, the high self-aggregation tendency and extremely poor aqueous solubility of these antiviral candidates often preclude their reliable biological evaluation in vitro. To maintain constant TSC concentrations over the biological assays, different TSC/cyclodextrin complexes were produced. In the present work, we report for the first time the cytotoxicity and antiviral activity of 5,6-dimethoxy TSC inclusion complexes with hydroxypropyl-?-cyclodextrin on bovine viral diarrhea virus (BVDV) as HCV surrogate model. Results showed a potent suppression of the virus replication, with greater activity for the inclusion complexes than the free compound. PMID:26369033

  8. Synthesis, spectroscopic, anticancer and antibacterial studies of Ni(II) and Cu(II) complexes with 2-carboxybenzaldehyde thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Chandra, Sulekh; Vandana

    2014-08-01

    Ni(II) and Cu(II) complexes of 2-carboxybenzaldehyde thiosemicarbazone (L) were synthesized and investigated by their spectral and analytical data. These newly synthesized complexes have a composition of M(L)X(H2O)2 (where M = Ni(II), Cu(II) and X = Cl-, NO3-, CH3COO-) and (L) is the tridentate Schiff base ligand. The ligand and its complexes have been characterized on the basis of analytical, molar conductivity, magnetic susceptibility measurements, FT-IR, ESR, 1H NMR and electronic spectral analysis. All the compounds were non-electrolytic in nature. On the basis of spectral studies an octahedral geometry has been assigned for Ni(II) and a tetragonal geometry for Cu(II) complexes. The ligand and its metal complexes were screened for their anticancer studies against human breast cancer cell lines MCF-7 and calculated minimum inhibitory concentration and also for antibacterial activity using Kirby-Bauer single disk susceptibility test.

  9. Copper(II) and nickel(II) complexes of benzyloxybenzaldehyde-4-phenyl-3-thiosemicarbazone: Synthesis, characterization and biological activity

    NASA Astrophysics Data System (ADS)

    Prathima, B.; Subba Rao, Y.; Adinarayana Reddy, S.; Reddy, Y. P.; Varada Reddy, A.

    2010-09-01

    Benzyloxybenzaldehyde-4-phenyl-3-thiosemicarbazone ligand (L) has been synthesized from benzyloxybenzaldehyde and 4-phenyl-3-thiosemicarbazide. Complexes of this ligand with chlorides of Cu(II) and Ni(II) have been prepared. The structure of the ligand (L) is proposed based on elemental analysis, IR and 1H NMR spectra. Its complexes with Cu(II) and Ni(II) ions are characterized from the studies of electronic as well as EPR spectra. On the basis of electronic and EPR studies, rhombically distorted octahedral structure has been proposed for Cu(II) complex while the Ni(II) complex has been found to acquire an octahedral structure. The ligand and their metal complexes have been tested in vitro for their biological effects. Their antibacterial activities against Gram-negative bacteria ( Escherichia coli and Klebsiella pneumoniae) and Gram-positive bacteria ( Staphylococcus aureus and Bacillus subtilis) have been investigated. The prepared metal complexes exhibit higher antibacterial activities than the parent ligand. The in vitro antioxidant activity of free ligand and its metal(II) complexes have also been investigated and the results however reveal that the ligand exhibits greater antioxidant activity than its complexes.

  10. Novel and potent anti-tumor and anti-metastatic di-2-pyridylketone thiosemicarbazones demonstrate marked differences in pharmacology between the first and second generation lead agents

    PubMed Central

    Sestak, Vit; Stariat, Jan; Cermanova, Jolana; Potuckova, Eliska; Chladek, Jaroslav; Roh, Jaroslav; Bures, Jan; Jansova, Hana; Prusa, Petr; Sterba, Martin; Micuda, Stanislav; Simunek, Tomas; Kalinowski, Danuta S.; Richardson, Des R.; Kovarikova, Petra

    2015-01-01

    Di(2-pyridyl)ketone 4,4-dimethyl-3-thiosemicarbazone (Dp44mT) and di(2-pyridyl)ketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone (DpC) are novel, highly potent and selective anti-tumor and anti-metastatic drugs. Despite their structural similarity, these agents differ in their efficacy and toxicity in-vivo. Considering this, a comparison of their pharmacokinetic and pharmaco/toxico-dynamic properties was conducted to reveal if these factors are involved in their differential activity. Both compounds were administered to Wistar rats intravenously (2 mg/kg) and their metabolism and disposition were studied using UHPLC-MS/MS. The cytotoxicity of both thiosemicarbazones and their metabolites was also examined using MCF-7, HL-60 and HCT116 tumor cells and 3T3 fibroblasts and H9c2 cardiac myoblasts. Their intracellular iron-binding ability was characterized by the Calcein-AM assay and their iron mobilization efficacy was evaluated. In contrast to DpC, Dp44mT undergoes rapid demethylation in-vivo, which may be related to its markedly faster elimination (T1/2 = 1.7 h for Dp44mT vs. 10.7 h for DpC) and lower exposure. Incubation of these compounds with cancer cells or cardiac myoblasts did not result in any significant metabolism in-vitro. The metabolism of Dp44mT in-vivo resulted in decreased anti-cancer activity and toxicity. In conclusion, marked differences in the pharmacology of Dp44mT and DpC were observed and highlight the favorable pharmacokinetics of DpC for cancer treatment. PMID:26623727

  11. Iron and Cobalt Complexes of 2,6-Diacetylpyridine-bis(R-thiosemicarbazone) (R=H, phenyl) Showing Unprecedented Ligand Deviation from Planarity

    PubMed Central

    Panja, Anangamohan; Campana, Charles; Leavitt, Christopher; Van Stipdonk, Michael J.; Eichhorn, David M.

    2009-01-01

    The syntheses, characterization, and single-crystal X-ray crystal structures are reported for four complexes of iron and cobalt with the pentadentate ligands, 2,6-diacetylpyridinebis(thiosemicarbazone) (H2L1) and 2,6-diacetylpyridinebis-(phenylthiosemicarbazone) (H2L2), including a cobalt dimer displaying a deviation from planarity which is unprecedented for this class of ligands and allows the ligand to occupy five positions of a pseudo-octahedral coordination sphere. This dimer reacts with KCN to produce a mononuclear complex of relevance to the active site of cobalt nitrile hydratase. PMID:20161238

  12. A dual radiolabelling approach for tracking metal complexes: investigating the speciation of copper bis(thiosemicarbazonates) in vitro and in vivo.

    PubMed

    Hueting, Rebekka; Kersemans, Veerle; Tredwell, Matthew; Cornelissen, Bart; Christlieb, Martin; Gee, Antony D; Passchier, Jan; Smart, Sean C; Gouverneur, Véronique; Muschel, Ruth J; Dilworth, Jonathan R

    2015-05-01

    Copper(II)bis(thiosemicarbazonato) complexes such as [(64)Cu]Cu-ATSM continue to be investigated for positron emission tomography (PET) imaging of tumour hypoxia. However, the currently proposed mechanisms for the mode of action of these complexes are unable to account fully for their observed biological behaviour. In order to examine the roles of the copper metal and the ligand, we designed a pair of (123)I/(64)Cu-copper bis(thiosemicarbazonates), radiolabelled at either the metal or at the ligand. In vitro cellular retention studies of the orthogonal pair demonstrate for the first time that retention under hypoxia involves dissociation of the copper bis(thiosemicarbazone) complex, consistent with the previously suggested mechanism of reductive trapping of copper. In contrast, in vivo biodistribution and dynamic PET/SPECT imaging of the orthogonally labelled complexes underline our previous findings for [(64)Cu]Cu-ATSM and [(64)Cu]Cu-acetate, providing further support for the important contribution of copper metabolism in the in vivo hypoxia selectivity of Cu-ATSM. This dual radiolabelling approach may find applications for determining the speciation of other metal complexes in vitro and in vivo. PMID:25768310

  13. Synthesis, X-ray crystal structure, DNA binding, antioxidant and cytotoxicity studies of Ni(ii) and Pd(ii) thiosemicarbazone complexes.

    PubMed

    Ramachandran, Eswaran; Kalaivani, Palaniappan; Prabhakaran, Rathinasabapathi; Rath, Nigam P; Brinda, Selvaraj; Poornima, Paramasivan; Padma, Viswanatha Vijaya; Natarajan, Karuppannan

    2012-02-01

    New complexes, [Ni(HL)(PPh(3))]Cl (1), [Pd(L)(PPh(3))](2), and [Pd(L)(AsPh(3))](3), were synthesized from the reactions of 4-chloro-5-methyl-salicylaldehyde thiosemicarbazone [H(2)L] with [NiCl(2)(PPh(3))(2)], [PdCl(2)(PPh(3))(2)] and [PdCl(2)(AsPh(3))(2)]. They were characterized by IR, electronic, (1)H-NMR spectral data. Further, the structures of the complexes have been determined by single crystal X-ray diffraction. While the thiosemicarbazone coordinated as binegative tridentate (ONS) in complexes 2 and 3, it is coordinated as mono negative tridentate (ONS) in 1. The interactions of the new complexes with calf thymus DNA was examined by absorption and emission spectra, and viscosity measurements. Moreover, the antioxidant properties of the new complexes have also been tested against DPPH radical in which complex 1 exhibited better activity than that of the other two complexes 2 and 3. The in vitro cytotoxicity of complexes 1-3 against A549 and HepG2 cell lines was assayed, and the new complexes exhibited higher cytotoxic activity with lower IC(50) values indicating their efficiency in killing the cancer cells even at very low concentrations. PMID:22101384

  14. Cinnamaldehyde and cuminaldehyde thiosemicarbazones and their copper(II) and nickel(II) complexes: a study to understand their biological activity.

    PubMed

    Bisceglie, Franco; Pinelli, Silvana; Alinovi, Rossella; Goldoni, Matteo; Mutti, Antonio; Camerini, Alessandro; Piola, Lorenzo; Tarasconi, Pieralberto; Pelosi, Giorgio

    2014-11-01

    This paper reports the synthesis and characterization of trans-cinnamaldehyde thiosemicarbazone (Htcin), cuminaldehyde thiosemicarbazone (Htcum) and their copper and nickel complexes. All the compounds, which on healthy cells (human fibroblasts) show a neglectable cytotoxicity, were screened in vitro in cell line U937 for their antileukemic activity. These compounds, in spite of their molecular similarity, present variegated behaviors. Htcin shows no inhibition activity in U935 cells, while both its metal complexes inhibit proliferation with IC50 at ?M concentrations. The other ligand, Htcum, and its metal complexes, besides inhibiting proliferation, induce apoptosis. The cell cycle analysis highlights a G2/M checkpoint stop suggesting a possible direct action on DNA or on topoisomerase IIa. From CD and UV spectroscopy experiments, the DNA results to be not the main target of all these molecules, while both copper complexes are effective topoisomerase IIa inhibitors. All of these molecules activate caspase-9 and caspase-3, while caspase-8 activity is significantly induced by both cinnamaldehyde metal complexes. Tests on PgP and intracellular metal concentrations (determined by mean of atomic absorption spectrometry) show that the compounds tend to accumulate in the cytoplasm and that the cells do not manage to pump out copper and nickel ions. PMID:25108184

  15. The renaissance of polypharmacology in the development of anti-cancer therapeutics: Inhibition of the "Triad of Death" in cancer by Di-2-pyridylketone thiosemicarbazones.

    PubMed

    Jansson, Patric J; Kalinowski, Danuta S; Lane, Darius J R; Kovacevic, Zaklina; Seebacher, Nicole A; Fouani, Leyla; Sahni, Sumit; Merlot, Angelica M; Richardson, Des R

    2015-10-01

    Cancer is a disease that is a "moving target", since as the condition progresses, the molecular targets change and evolve. Moreover, due to clonal selection, a specific anti-cancer drug with one molecular target may only be effective for a limited time period before drug resistance results and the agent becomes ineffective. Hence, the concept of an anti-tumor therapeutic exhibiting polypharmacology can be highly advantageous, rather than a therapeutic obstacle. A novel class of agents possessing these desirable properties are the di-2-pyridylketone thiosemicarbazones, which bind iron and copper to affect a variety of critical molecular targets in tumors. In fact, these compounds possess multiple properties that enable them to overcome the "triad of death" in cancer, namely: primary tumor growth, drug resistance and metastasis. In fact, at the molecular level, their potent anti-oncogenic activity includes: up-regulation of the metastasis suppressor, N-myc downstream regulated gene 1; up-regulation of the tumor suppressor, PTEN; down-regulation of the proto-oncogene, cyclin D1; inhibition of the rate-limiting step in DNA synthesis catalyzed by ribonucleotide reductase; and the inhibition of multiple oncogenic signaling pathways, e.g., Ras/MAPK signaling, protein kinase B (AKT)/phosphatidylinositol-3-kinase, ROCK/pMLC2, etc. This Perspective article discusses the advantages of incorporating polypharmacology into anti-cancer drug design using the di-2-pyridylketone thiosemicarbazones as a pertinent example. PMID:26318762

  16. Characterization of the anticancer effects of S115, a novel heteroaromatic thiosemicarbazone compound, in vitro and in vivo

    PubMed Central

    Liu, Min-yu; Xiao, Lin; Dong, Yu-qiong; Liu, Ying; Cai, Li; Xiong, Wei-xia; Yao, Yu-long; Yin, Ming; Liu, Quan-hai

    2014-01-01

    Aim: To investigate the anticancer effects of S115, a novel heteroaromatic thiosemicarbazone compound in vitro and in vivo. Methods: The anti-proliferative action of S115 was analyzed in 12 human and mouse cancer cell lines using MTT assay. Autograft and xenograft cancer models were made by subcutaneous inoculation of cancer cells into mice or nude mice. The mice were orally treated with S115 (2, 8, 32 mgkg?1d?1) for 7 d, and the tumor size was measured every 3 d. Cell apoptosis and cell cycle distribution were examined using flow cytometry, gene expression profile analyses, Western blots and RT-PCR. Results: The IC50 values of S115 against 12 human and mouse cancer cell lines ranged from 0.3 to 6.6 ?mol/L. The tumor growth inhibition rate caused by oral administration of S115 (32 mgkg?1d?1) were 89.7%, 81.7%, 78.4% and 77.8%, respectively, in mouse model of B16 melanoma, mouse model of Colon26 colon cancer, nude mouse model of A549 lung cancer and nude mouse model of SK-OV-3 ovarian cancer. Furthermore, oral administration of S115 (7.5 mgkg?1d?1) synergistically enhanced the anticancer effects of cyclophosphamide, cisplatin, or 5-fluorouracil in mouse model of S180 sarcoma. Treatment of A549 human lung cancer cells with S115 (1.5 ?mol/L) induced G0/G1 cell cycle arrest, and increased apoptosis. Furthermore, S115 downregulated the level of ubiquitin, and upregulated the level of Tob2 in A549 cells. Conclusion: S115 exerts anticancer effects against a variety of cancer cells in vitro and in grafted cancer models by inducing apoptosis, downregulating ubiquitin and upregulating Tob2. PMID:25220642

  17. The influence of reduction methods and conditions on the activity of alumina-supported platinum catalysts for the liquid phase hydrogenation of benzaldehyde in ethanol

    SciTech Connect

    Arai, M.; Obata, A.; Nishiyama, Y.

    1997-02-01

    The activities of supported metal catalysts depend on various preparation variables, including the method of reduction. A variety of reduction procedures can be applied to the preparation of supported metal catalysts. Previously, the authors used a solid-liquid reduction by sodium tetrahydroborate solution for preparing supported platinum catalysts. In this reduction, platinum precursors adsorbed on supports were brought into contact with the reducing solution. The alumina-supported platinum catalysts prepared in this way were found to display interesting activities in the liquid-phase hydrogenation of {alpha},{beta}-unsaturated aldehydes; they were highly selective to the formation of unsaturated alcohols. The selective hydrogenation of C=O bonds of {alpha},{beta}-unsaturated aldehydes is difficult to achieve with platinum catalysts without using some additives like tin and iron. The maximum temperature that the supported platinum catalysts went through was 110{degrees}C, required for the removal of water. This thermal history is a possible reason for the catalytic activity observed. Following those observations, in the present work, the authors have further examined the influence of reduction procedures by using hydrazine as well as sodium tetrahydroborate and different temperatures common during gas-phase reduction with hydrogen. The catalytic activity has been tested by the liquid-phase hydrogenation of benzaldehyde (BAL) in ethanol under mild conditions. 12 refs., 3 figs.

  18. High efficient photocatalytic selective oxidation of benzyl alcohol to benzaldehyde by solvothermal-synthesized ZnIn2S4 microspheres under visible light irradiation

    NASA Astrophysics Data System (ADS)

    Chen, Zhixin; Xu, Jingjing; Ren, Zhuyun; He, Yunhui; Xiao, Guangcan

    2013-09-01

    Hexagonal ZnIn2S4 samples have been synthesized by a solvothermal method. Their properties have been determined by X-ray diffraction, ultraviolet-visible-light diffuse reflectance spectra, field emission scanning electron microscopy, nitrogen adsorption-desorption and X-ray photoelectron spectra. These results demonstrate that ethanol solvent has significant influence on the morphology, optical and electronic nature for such marigold-like ZnIn2S4 microspheres. The visible light photocatalytic activities of the ZnIn2S4 have been evaluated by selective oxidation of benzyl alcohol to benzaldehyde using molecular oxygen as oxidant. The results show that 100% conversion along with >99% selectivity are reached over ZnIn2S4 prepared in ethanol solvent under visible light irradiation (?>420 nm) of 2 h, but only 58% conversion and 57% yield are reached over ZnIn2S4 prepared in aqueous solvent. A possible mechanism of the high photocatalytic activity for selective oxidation of benzyl alcohol over ZnIn2S4 is proposed and discussed.

  19. Isolation of flavonoids from Aleurites moluccana using chitosan modified with benzaldehyde (CH-Bz) as chromatographic support.

    PubMed

    Girardi, L G J; Morsch, M; Cechinel-Filho, V; Meyre-Silva, C; Rodrigues, C A

    2003-09-01

    This paper describes the preparation, characterization and use of a derivative of chitosan as a chromatographic sorbent. Chitosan modified with benzenic ring (CH-Bz) was used to separate two flavonoids, swertisin and 2"-O-rhamnosylswertisin, from ethyl acetate fraction of Aleurites moluccana. The results showed that CH-Bz can be used as a sorbent for the separation of flavonoid compounds. The studies showed that CH-Bz in column chromatography produces goods results, separation of the flavonoid compounds. PMID:14531457

  20. Novel thiosemicarbazones regulate the signal transducer and activator of transcription 3 (STAT3) pathway: inhibition of constitutive and interleukin 6-induced activation by iron depletion.

    PubMed

    Lui, Goldie Y L; Kovacevic, Zaklina; V Menezes, Sharleen; Kalinowski, Danuta S; Merlot, Angelica M; Sahni, Sumit; Richardson, Des R

    2015-01-01

    Pharmacologic manipulation of metal pools in tumor cells is a promising strategy for cancer treatment. Here, we reveal how the iron-binding ligands desferrioxamine (DFO), di-2-pyridylketone-4,4-dimethyl-3-thiosemicarbazone (Dp44mT), and di-2-pyridylketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone (DpC) inhibit constitutive and interleukin 6-induced activation of signal transducer and activator of transcription 3 (STAT3) signaling, which promotes proliferation, survival, and metastasis of cancer cells. We demonstrate that DFO, Dp44mT, and DpC significantly decrease constitutive phosphorylation of the STAT3 transcription factor at Tyr705 in the pancreatic cancer cell lines PANC-1 and MIAPaCa-2 as well as the prostate cancer cell line DU145. These compounds also significantly decrease the dimerized STAT3 levels, the binding of nuclear STAT3 to its target DNA, and the expression of downstream targets of STAT3, including cyclin D1, c-myc, and Bcl-2. Examination of upstream mediators of STAT3 in response to these ligands has revealed that Dp44mT and DpC could significantly decrease activation of the nonreceptor tyrosine kinase Src and activation of cAbl in DU145 and MIAPaCa-2 cells. In contrast to the effects of Dp44mT, DpC, or DFO on inhibiting STAT3 activation, the negative control compound di-2-pyridylketone 2-methyl-3-thiosemicarbazone, or the DFO:Fe complex, which cannot bind cellular iron, had no effect. This demonstrates the role of iron-binding in the activity observed. Immunohistochemical staining of PANC-1 tumor xenografts showed a marked decrease in STAT3 in the tumors of mice treated with Dp44mT or DpC compared with the vehicle. Collectively, these studies demonstrate suppression of STAT3 activity by iron depletion in vitro and in vivo, and reveal insights into regulation of the critical oncogenic STAT3 pathway. PMID:25561562

  1. Core-Shell Structural CdS@SnO? Nanorods with Excellent Visible-Light Photocatalytic Activity for the Selective Oxidation of Benzyl Alcohol to Benzaldehyde.

    PubMed

    Liu, Ya; Zhang, Ping; Tian, Baozhu; Zhang, Jinlong

    2015-07-01

    Core-shell structural CdS@SnO2 nanorods (NRs) were fabricated by synthesizing SnO2 nanoparticles with a solvent-assisted interfacial reaction and further anchoring them on the surface of CdS NRs under ultrasonic stirring. The morphology, composition, and microstructures of the obtained samples were characterized by field-emission scanning electron microscopy, transmission electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, and nitrogen adsorption-desorption. It was found that SnO2 nanoparticles can be tightly anchored on the surface of CdS NRs, and the thickness of SnO2 shells can be conveniently adjusted by simply changing the addition amount of SnO2 quantum dots. UV-vis diffuse reflectance spectrum indicated that SnO2 shell layer also can enhance the visible light absorption of CdS NRs to a certain extent. The results of transient photocurrents and photoluminescence spectra revealed that the core-shell structure can effectively promote the separation rate of electron-hole pairs and prolong the lifetime of electrons. Compared with the single CdS NRs, the core-shell structural CdS@SnO2 exhibited a remarkably enhanced photocatalytic activity for selective oxidation of benzyl alcohol (BA) to benzaldehyde (BAD) under visible light irradiation, attributed to the more efficient separation of electrons and holes, improved surface area, and enhanced visible light absorption of core-shell structure. The radical scavenging experiments proved that in acetonitrile solution, O2- and holes are the main reactive species responsible for BA to BAD transformation, and the lack of OH radicals is favorable to obtaining high reaction selectivity. PMID:26057028

  2. Thiosemicarbazone-Pt(II) Complex Causes a Growth Inhibitory Effect on Human Mesenchymal Stem Cells.

    PubMed

    Garcia-Ruiz, Josefa Predestinacion; Matesanz Garcia, Ana Isabel; Souza, Ana Perez; Castelo, Pilar Souza

    2015-01-01

    We showed di[3,5-diacetyl-1,2,4-triazolbis(4-cyclohexylthiosemicarbazonato) platinum(II)] complex, (W8), endowed with important antitumor properties. Here, we analysed whether W8 can affect human bone marrow-derived Mesenchymal Stem Cells, (hMSCs), involved in tissue repair, immunomodulatory properties and also capacity for homing to injure-tumor sites in ovarian cancer. Specifically, we analysed the effect of W8 on cell proliferation, response to scratch, and whether copper-derived cellular mechanism is used by this platinum(II) complex being studied. Results showed that W8 causes a significant inhibition of cell proliferation at M concentration. This effect is directly related to the alteration of cytoskeletal proteins and inhibition of the response to scratch induced by the presence of foetal bovine serum. This strongly supports the notion of W8 triggers the energetic metabolism of hMSCs and adds an extra support by the results showing W8 relationship with the cellular copper ions. W8, acting in hMSCs, regulates in addition the inhibition of cell proliferation, the inhibition of tumor angiogenesis and metastasis. PMID:25974080

  3. Synthesis, crystal structure, computational and photophysical studies of new hydrazono-thiazole derivatives decorated with N-methyl tetrahydrocarbazole pendant

    NASA Astrophysics Data System (ADS)

    Gautam, Deepika; Chaudhary, R. P.

    2015-01-01

    2,3-Dihydro-1H-carbazol-4(9H)-one, obtained from 2,3-Dichloro-5,6-Dicyanobenzoquinone (DDQ) oxidation of tetrahydrocarbazole, on methylation with N, N-dimethylformamide dimethyl acetal (DMF-DMA) furnish N-methyl derivative. The thiosemicarbazone of N-methyl derivative on reaction with 2-bromopropionic acid, ethyl bromopyruvate and dimethyl acetylenedicarboxylate (DMAD) afford hydrazono-thiazolidin-4-one derivatives with tetrahydrocarbazole pendant. X-ray diffraction and DFT studies of (Z)-5-methyl-2-((E)-(9-methyl-2,3-dihydro-1H-carbazol-4(9H)-ylidene)hydrazono)thiazolidin-4-one 5 have been reported. The reaction with dimethyl acetylenedicarboxylate (DMAD) and ethyl bromopyruvate take place without any catalyst and organic solvent. The photophysical properties of these compounds were studied by means of UV/visible absorption spectroscopy and fluorescence spectroscopy.

  4. Synthesis, characterization, and anticancer activity of a series of ketone-N(4)-substituted thiosemicarbazones and their ruthenium(II) arene complexes.

    PubMed

    Su, Wei; Qian, Quanquan; Li, Peiyuan; Lei, Xiaolin; Xiao, Qi; Huang, Shan; Huang, Chusheng; Cui, Jianguo

    2013-11-01

    A series of ketone-N(4)-substituted thiosemicarbazone (TSC) compounds (L1-L9) and their corresponding [(?(6)-p-cymene)Ru(II)(TSC)Cl](+/0) complexes (1-9) were synthesized and characterized by NMR, IR, elemental analysis, and HR-ESI-mass spectrometry. The molecular structures of L4, L9, 1-6, and 9 were determined by single-crystal X-ray diffraction analysis. The compounds were further evaluated for their in vitro antiproliferative activities against the SGC-7901 human gastric cancer, BEL-7404 human liver cancer, and HEK-293T noncancerous cell lines. Furthermore, the interactions of the compounds with DNA were followed by electrophoretic mobility spectrometry studies. PMID:24143913

  5. Crystal structure of 3-[({2-[bis(2-hydroxybenzyl)amino]ethyl}(2-hydroxybenzyl)amino)methyl]-2-hydroxy-5-methylbenzaldehyde

    PubMed Central

    Fonseca, Alexandra S.; Bortoluzzi, Adailton J.

    2014-01-01

    The non-symmetric title molecule, C32H34N2O5, is based on a tetrasubstituted ethylenediamine backbone. The molecular structure consists of three hydroxybenzyl groups and one 2-hydroxy-5-methylbenzaldehyde group bonded to the N atoms of the diamine unit. The ethylenediamine skeleton shows a regular extended conformation, while the spatial orientation of the phenol arms is governed by hydrogen bonds. In the 2-hydroxy-5-methylbenzaldehyde group, an intramolecular S(6) OH?O hydrogen bond is observed between the alcohol and aldehyde functions, and the neighbouring phenol arm participates in an intramolecular S(6) OH?N hydrogen bond. The third phenol group is involved in a bifurcated intramolecular hydrogen bond with graph-set notation S(6) for OH?N and OH?O intramolecular hydrogen bonds between neighbouring amine and phenol arms, respectively. Finally, the fourth phenol group acts as an acceptor in a bifurcated intramolecular hydrogen bond and also acts as donor in an intermolecular hydrogen bond, which connects inversion-related molecules into dimers with R 4 4(8) ring motifs. PMID:25552993

  6. Determination of human serum semicarbazide-sensitive amine oxidase activity via flow injection analysis with fluorescence detection after online derivatization of the enzymatically produced benzaldehyde with 1,2-diaminoanthraquinone.

    PubMed

    El-Maghrabey, Mahmoud H; Kishikawa, Naoya; Ohyama, Kaname; Imazato, Takahiro; Ueki, Yukitaka; Kuroda, Naotaka

    2015-06-30

    A fast, simple, and sensitive flow injection analysis method was developed for the measurement of semicarbazide-sensitive amine oxidase (SSAO) activity in human serum. Benzaldehyde, generated by the action of SSAO after incubation of serum with benzylamine, was derivatized with a novel aromatic aldehyde-specific reagent (1,2-diaminoanthraquinone) and the fluorescent product was measured by fluorescence detection at excitation and emission wavelengths of 390 and 570nm, respectively. Serum SSAO activity was defined as benzaldehyde (nmol) formed per milliliter serum per hour. The method was linear over SSAO activity of 0.2-150.0nmolmL(-1)h(-1) with a detection limit of 0.06nmolmL(-1)h(-1). The %RSD of intra-day and inter-day precision did not exceed 9.4% and the accuracy ranged from -6.5 to -0.6%. The method was applied for the determination of the serum SSAO activity in healthy controls (C, n=24) and diabetes mellitus patients (DM, n=18). It was demonstrated that the activity (meanSE) of SSAO in diabetics sera was significantly higher than that in healthy subjects' ones (DM; 73.31.8nmolmL(-1)h(-1)vs C; 58.92.2nmolmL(-1)h(-1), P<0.01). PMID:26041530

  7. Crystal structure of 3-[({2-[bis-(2-hy-droxy-benz-yl)amino]-eth-yl}(2-hy-droxy-benz-yl)amino)-meth-yl]-2-hydroxy-5-methyl-benzaldehyde.

    PubMed

    Fonseca, Alexandra S; Bortoluzzi, Adailton J

    2014-12-01

    The non-symmetric title mol-ecule, C32H34N2O5, is based on a tetra-substituted ethyl-enedi-amine backbone. The mol-ecular structure consists of three hy-droxy-benzyl groups and one 2-hy-droxy-5-methyl-benzaldehyde group bonded to the N atoms of the di-amine unit. The ethyl-enedi-amine skeleton shows a regular extended conformation, while the spatial orientation of the phenol arms is governed by hydrogen bonds. In the 2-hy-droxy-5-methyl-benzaldehyde group, an intra-molecular S(6) O-H⋯O hydrogen bond is observed between the alcohol and aldehyde functions, and the neighbouring phenol arm participates in an intra-molecular S(6) O-H⋯N hydrogen bond. The third phenol group is involved in a bifurcated intra-molecular hydrogen bond with graph-set notation S(6) for O-H⋯N and O-H⋯O intra-molecular hydrogen bonds between neighbouring amine and phenol arms, respectively. Finally, the fourth phenol group acts as an acceptor in a bifurcated intra-molecular hydrogen bond and also acts as donor in an inter-molecular hydrogen bond, which connects inversion-related mol-ecules into dimers with R 4 (4)(8) ring motifs. PMID:25552993

  8. Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

    SciTech Connect

    Ou, Qi; Fatehi, Shervin; Alguire, Ethan; Subotnik, Joseph E.; Shao, Yihan

    2014-07-14

    Working within the Tamm-Dancoff approximation, we calculate the derivative couplings between time-dependent density-functional theory excited states by assuming that the Kohn-Sham superposition of singly excited determinants represents a true electronic wavefunction. All Pulay terms are included in our derivative coupling expression. The reasonability of our approach can be established by noting that, for closely separated electronic states in the infinite basis limit, our final expression agrees exactly with the Chernyak-Mukamel expression (with transition densities from response theory). Finally, we also validate our approach empirically by analyzing the behavior of the derivative couplings around the T{sub 1}/T{sub 2} conical intersection of benzaldehyde.

  9. Zeolites as catalysts in organic reactions: condensation of aldehydes with benzene derivatives

    SciTech Connect

    Climent, M.J.; Corma, A.; Garcia, H.; Primo, J. )

    1991-07-01

    Reactions of four aldehydes with five aromatic compounds have been carried out on a series of USY zeolites with unit cell size in the 24.56 to 24.25-{angstrom} range. Conversion decreased in the order formaldehyde > benzaldehyde > acetaldehyde > propionaldehyde and also in the series anisole > toluene > benzene > chlorobenzene. For aliphatic aldehydes a mixture of ortho-ortho, ortho-para, and para-para diarylmethanes was obtained. USY zeolites show a higher para-directing selectivity than AlCl{sub 3}. Benzaldehyde reacted with benzene derivatives to afford mixtures of diaryl- and triarylmethanes. Formation of ditolyl- and dianisylmethanes in the corresponding reactions indicated that bulky triarylmethanes, once formed inside the crystalline framework, have strong diffusional limitations to get out of the zeolite cavities and can undergo subsequent protolytic cleavage. A decrease in the activity of the zeolite to catalyze hydride transfer reactions lead to a decrease on the diphenylmethane yield. Finally, diphenylmethane appears as a primary product indicating that a series of consecutive reactions such as the formation of diarylcarbinols followed by protonation, water elimination, and hydride abstraction are taking place inside the pores of the zeolite before the real primary product comes out from the zeolite.

  10. Synthesis and antibacterial properties of 4-bromobenzohydrazide derivatives and crystal structure of ( E)- N'-((1 H-indol-3-yl)methylene)-4-bromobenzohydrazide

    NASA Astrophysics Data System (ADS)

    Chantrapromma, S.; Ruanwas, P.; Noonot, T.; Horkaew, J.; Boonnak, N.; Ghabbour, H. A.; Fun, H.-K.

    2015-12-01

    Six 4-bromobenzohydrazide derivatives ( 1-6) were synthesized by the condensation reaction of 4-bromobenzohydrazide and benzaldehydes, and evaluated for antibacterial activity. Their structures were determined by spectroscopic methods. In addition, the crystal structure of compound 6 was characterized by single crystal X-ray structure determination. In crystal packing, the molecules are linked by N-HO and N-HN hydrogen bonds into two-dimensional network parallel to the (001) plane. The crystal is further stabilized by weak C-HO and C-H? interactions.

  11. DNA binding, antioxidant, cytotoxicity (MTT, lactate dehydrogenase, NO), and cellular uptake studies of structurally different nickel(II) thiosemicarbazone complexes: synthesis, spectroscopy, electrochemistry, and X-ray crystallography.

    PubMed

    Prabhakaran, R; Kalaivani, P; Huang, R; Poornima, P; Vijaya Padma, V; Dallemer, F; Natarajan, K

    2013-02-01

    Three new nickel(II) thiosemicarbazone complexes have been synthesized and characterized by analytical, spectral, and single-crystal X-ray diffraction studies. In complex 1, the ligand 2-hydroxy-1-naphthaldehydethiosemicarbazone coordinated as a monobasic tridentate donor, whereas in complexes 2 and 3, the ligands salicylaldehyde-4(N)-ethylthiosemicarbazone and 2-hydroxy-1-naphthaldehyde-4(N)-ethylthiosemicarbazone coordinated as a dibasic tridentate donor. The DNA binding ability of the complexes in calf thymus DNA was explored by absorption and emission titration experiments. The antioxidant property of the new complexes was evaluated to test their free-radical scavenging ability. In vitro cytotoxicity assays were performed for the new complexes in A549 and HepG2 cell lines. The new compounds overcome cisplatin resistance in the A549 cell line and they were also active in the HepG2 cell line. The cellular uptake study showed the accumulation of the complexes in tumor cells depended on the nature of the ligand attached to the nickel ion. PMID:23274397

  12. Three novel compounds of 5-trifluoromethoxy-1H-indole-2,3-dione 3-thiosemicarbazone: Synthesis, crystal structures and molecular interactions

    NASA Astrophysics Data System (ADS)

    Kaynak, Filiz Betl; zbey, Sheyla; Karal?, Nilgn

    2013-10-01

    5-Trifluoromethoxy-1H-indole-2,3-dione 3-(N-ethyl/benzylthiosemicarbazone) (2a/2b) and 5-trifluoromethoxy-1-morpholinomethyl-1H-indole-2,3-dione 3-(N-ethylthiosemicarbazone) (3a) were synthesized. The structures of the compounds were confirmed by elemental analysis, spectral data and X-ray single crystal diffraction analysis. The morpholin ring which adopts chair conformation and ethylamino group of 3a are disordered over two sets of sites with unequal occupancy. The indole heterocycle is nearly planar and the dihedral angle between the pyrrole and the adjacent phenyl ring is 2.09 (in 2a), 4.61 (in 2b) and 2.16 (in 3a). In all three crystal structures, a strong Nsbnd HO hydrogen bond links the flat conjugated Hsbnd Nsbnd Ndbnd Csbnd Cdbnd O fragment into a six-membered ring. The molecules 2a, 2b and 3a have potential groups of proton donors (thiosemicarbazone group) available for hydrogen bonding. The structures 2b and 3a consist of isolated molecules, while that of 2a contains dimers formed by Csbnd H⋯O hydrogen bonds. The molecules are linked into three dimensional framework structure by a combination of mainly Nsbnd H⋯N and Nsbnd H⋯O hydrogen bonds and weak Csbnd F⋯? and ?⋯? interactions.

  13. Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Chumakov, Yu. M.; Tsapkov, V. I.; Jeanneau, E.; Bairac, N. N.; Bocelli, G.; Poirier, D.; Roy, J.; Gulea, A. P.

    2008-09-01

    The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate ( I), bromo-(2-formylpyridinethiosemicarbazono)copper ( II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate ( III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I III at a concentration of 10-5 mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

  14. Synthesis, molecular structure and spectral analysis of ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate thiosemicarbazone: A combined DFT and AIM approach

    NASA Astrophysics Data System (ADS)

    Singh, R. N.; Kumar, Amit; Tiwari, R. K.; Rawat, Poonam; Verma, Divya; Baboo, Vikas

    2012-05-01

    A new ethyl 4-formyl-3,5-dimethyl-1H-pyrrole-2-carboxylate thiosemicarbazone (EFDMPCT) has been synthesized and characterized by elemental analysis and FT-IR, 1H NMR, UV-Visible, DART-mass spectroscopy. Quantum chemical calculations have been performed by DFT level of theory using B3LYP functional and 6-31G (d,p) as basis set. The calculated 1H NMR chemical shifts using gauge including atomic orbitals (GIAO) approach are in good agreement with the observed chemical shifts. The electronic transitions within molecule have been interpreted using the time dependent density functional theory (TD-DFT). The calculated and experimental wavenumbers analyses confirm the existence of dimer. Topological parameters electron density, Laplacian of electron density, kinetic electron energy density, potential electron density and the total electron energy density at the bond critical points (BCP) analyzed using 'Atoms in Molecules' AIM theory reveals intra and inter molecular hydrogen bonding other weaker interactions in detail. The calculated intermolecular hydrogen bond energy of dimer is -12.2176 kcal/mol using AIM calculation. The results of AIM ellipticity confirm the existence of resonance assisted hydrogen bonds in dimer. The calculated thermodynamic parameters show that reaction is exothermic and non-spontaneous at room temperature. The local reactivity descriptors find the reactive sites within molecules have been calculated.

  15. Crystal structures of copper(II) chloride, copper(II) bromide, and copper(II) nitrate complexes with pyridine-2-carbaldehyde thiosemicarbazone

    SciTech Connect

    Chumakov, Yu. M.; Tsapkov, V. I.; Jeanneau, E.; Bairac, N. N.; Bocelli, G.; Poirier, D.; Roy, J.; Gulea, A. P.

    2008-09-15

    The crystal structures of chloro-(2-formylpyridinethiosemicarbazono)copper dimethyl sulfoxide solvate (I), bromo-(2-formylpyridinethiosemicarbazono)copper (II), and (2-formylpyridinethiosemicarbazono)copper(II) nitrate dimethyl sulfoxide solvate (III) are determined using X-ray diffraction. In the crystals, complexes I and II form centrosymmetric dimers in which the thiosemicarbazone sulfur atom serves as a bridge and occupies the fifth coordination site of the copper atom of the neighboring complex related to the initial complex through the center of symmetry. In both cases, the coordination polyhedron of the complexing ion is a distorted tetragonal bipyramid. Complex III in the crystal structure forms polymer chains in which the copper atom of one complex forms the coordination bond with the thicarbamide nitrogen atom of the neighboring complex. In this structure, the coordination polyhedron of the central atom is an elongated tetragonal bipyramid. It is established that complexes I-III at a concentration of 10{sup -5} mol/l selectively inhibit the growth of 60 to 90 percent of the cancer tumor cells of the human myeloid leukemia (HL-60).

  16. Simultaneous spectrophotometric determination of copper, cobalt, nickel and iron in foodstuffs and vegetables with a new bis thiosemicarbazone ligand using chemometric approaches.

    PubMed

    Rohani Moghadam, Masoud; Poorakbarian Jahromi, Sayedeh Maria; Darehkordi, Ali

    2016-02-01

    A newly synthesized bis thiosemicarbazone ligand, (2Z,2'Z)-2,2'-((4S,5R)-4,5,6-trihydroxyhexane-1,2-diylidene)bis(N-phenylhydrazinecarbothioamide), was used to make a complex with Cu(2+), Ni(2+), Co(2+) and Fe(3+) for their simultaneous spectrophotometric determination using chemometric methods. By Job's method, the ratio of metal to ligand in Ni(2+) was found to be 1:2, whereas it was 1:4 for the others. The effect of pH on the sensitivity and selectivity of the formed complexes was studied according to the net analyte signal (NAS). Under optimum conditions, the calibration graphs were linear in the ranges of 0.10-3.83, 0.20-3.83, 0.23-5.23 and 0.32-8.12 mg L(-1) with the detection limits of 2, 3, 4 and 10 μg L(-1) for Cu(2+), Co(2+), Ni(2+) and Fe(3+) respectively. The OSC-PLS1 for Cu(2+) and Ni(2+), the PLS1 for Co(2+) and the PC-FFANN for Fe(3+) were selected as the best models. The selected models were successfully applied for the simultaneous determination of elements in some foodstuffs and vegetables. PMID:26304369

  17. Tissue distribution of copper-labeled 3-ethoxy-2-oxobutyraldehyde bis (thiosemicarbazone) (Cu-64 KTS) in mice and rats: concise communication

    SciTech Connect

    Pastakia, B.; Lieberman, L.M.; Gatley, S.J.; Young, D.; Petering, D.H.; Minkel, D.

    1980-01-01

    The antitumor activity of, 3-ethoxy-2-oxobutyraldehyde bis (thiosemicarbazone) (KTS), is related to the presence of copper(II) ion. We have studied the tissue distribution of Cu-64-labeled KTS in rats and mice carrying transplated tumors to evaluate whether the uptake of the radioactivity in the tumor is adequate to warrant further investigation of the tracer as a tumor-seeking agent in patients. Four groups of three or four animals each were studied: (a) mice with fibrasarcoma; (b) mice with mammary adenocarcinoma; (c) rats with fibrosarcoma; and (d) rats with squamous cell carcinoma of the lung. The animals were killed at intervals of 0.25, 1, 4, 24, and 48 h after iv injection of 1.6 x 10-/sup 3/ M Cu.KTS containing 3 to 18 ..mu..Ci Cu-64. Blood, tumor, and six to ten additional tissues were counted for radioactivity. The mouse fibrosarcoma concentrated Cu-64, reaching 15% of the administered dose/g at 48 h after injection. This suggests that for tumor scanning, the 61.7-h Cu-67 might be more suitable as a label for KTS than the 12.7-h Cu-64.

  18. Synthesis of a DNA-targeting nickel (II) complex with testosterone thiosemicarbazone which exhibits selective cytotoxicity towards human prostate cancer cells (LNCaP).

    PubMed

    Heng, Mok Piew; Sinniah, Saravana Kumar; Teoh, Wuen Yew; Sim, Kae Shin; Ng, Seik Weng; Cheah, Yoke Kqueen; Tan, Kong Wai

    2015-11-01

    Testosterone thiosemicarbazone, L and its nickel (II) complex 1 were synthesized and characterized by using FTIR, CHN, (1)H NMR, and X-ray crystallography. X-ray diffraction study confirmed the formation of L from condensation of testosterone and thiosemicarbazide. Mononuclear complex 1 is coordinated to two Schiff base ligands via two imine nitrogens and two tautomeric thiol sulfurs. The cytotoxicity of both compounds was investigated via MTT assay with cisplatin as positive reference standard. L is more potent towards androgen-dependent LNCaP (prostate) and HCT 116 (colon). On the other hand, complex 1, which is in a distorted square planar environment with L acting as a bidentate NS-donor ligand, is capable of inhibiting the growth of all the cancer cell lines tested, including PC-3 (prostate). It is noteworthy that both compounds are less toxic towards human colon cell CCD-18Co. The intrinsic DNA binding constant (Kb) of both compounds were evaluated via UV-Vis spectrophotometry. Both compounds showed Kb values which are comparable to the reported Kb value of typical classical intercalator such as ethidium bromide. The binding constant of the complex is almost double compared with ligand L. Both compounds were unable to inhibit the action topoisomerase I, which is the common target in cancer treatment (especially colon cancer). This suggest a topoisomerase I independent-cell death mechanism. PMID:26057090

  19. Spectroscopic (FT-IR, FT-Raman) and quantum mechanical studies of 3t-pentyl-2r,6c-diphenylpiperidin-4-one thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Savithiri, S.; Arockia doss, M.; Rajarajan, G.; Thanikachalam, V.; Bharanidharan, S.; Saleem, H.

    2015-02-01

    In this study, the molecular structure and vibrational spectra of 3t-pentyl2r,6c-diphenylpiperidin-4-one thiosemicarbazone (PDPOTSC) were studied. The ground-state molecular geometry was ascertained by using the density functional theory (DFT)/B3LYP method using 6-31++G(d,p) as a basis set. The vibrational (FT-IR and FT-Raman) spectra of PDPOTSC were computed using DFT/B3LYP and HF methods with 6-31++G(d,p) basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED ? 10%) of the vibrational modes, calculated with scaled quantum mechanics (SQM) methods PQS program. The electrical dipole moment (?) and first hyperpolarizability (?o) values have been computed using DFT/B3LYP and HF methods. The calculated result (?o) shows that the title molecule might have nonlinear optical (NLO) behavior. Atomic charges of C, N, S and molecular electrostatic potential (MEP) were calculated using B3LYP/6-31G++(d,p). The HOMO-LUMO energies were calculated and natural bonding orbital (NBO) analysis has also been carried out.

  20. Benzyl Derivatives with in Vitro Binding Affinity for Human Opioid and Cannabinoid Receptors from the Fungus Eurotium repens

    PubMed Central

    Gao, Jiangtao; Len, Francisco; Radwan, Mohamed M.; Dale, Olivia R.; Husni, Afeef S.; Manley, Susan P.; Lupien, Shari; Wang, Xiaoning; Hill, Robert A.; Dugan, Frank M.; Cutler, Horace G.; Cutler, Stephen J.

    2011-01-01

    Bioassay-guided fractionation of the fungus Eurotium repens resulted in the isolation of two new benzyl derivatives, (E)-2-(hept-1-enyl)-3-(hydroxymethyl)-5-(3-methylbut-2-enyl)benzene-1,4-diol (1) and (E)-4-(hept-1-enyl)-7-(3-methylbut-2-enyl)-2,3-dihydrobenzofuran-2,5-diol (2) along with seven known compounds (39) including five benzaldehyde compounds, flavoglaucin (3), tetrahydroauroglaucin (4), dihydroauroglaucin (5), auroglaucin (6) and 2-(2?,3-epoxy-1?,3?-heptadienyl)- 6-hydroxy-5-(3-methyl-2-butenyl)benzaldehyde (7), one diketopiperazine alkaloid echinulin (8), and 5,7-dihydroxy-4-methylphthalide (9). The chemical structures of these compounds were established on the basis of extensive 1D, 2D NMR and HRMS data. Compounds 14 and 6 showed good binding affinity for human opioid or cannabinoid receptors. These findings have important implications for psychoactive studies with this class of compounds. PMID:21667972

  1. Vibrational spectroscopy (FT-IR and Laser-Raman) investigation, and computational (M06-2X and B3LYP) analysis on the structure of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Sert, Yusuf; Miroslaw, Barbara; ?rak, a?r?; Do?an, Hatice; Szulczyk, Daniel; Struga, Marta

    2014-07-01

    In this study, the experimental and theoretical vibrational spectral analysis of 4-(3-fluorophenyl)-1-(propan-2-ylidene)-thiosemicarbazone have been carried out. The experimental FT-IR (4000-400 cm-1) and Laser-Raman spectra (4000-100 cm-1) have been recorded for the solid state samples. The theoretical vibrational frequencies and the optimized geometric parameters (bond lengths and angles) have been calculated for gas phase using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with 6-311++G(d,p) basis set. The diversity in molecular geometry of fluorophenyl substituted thiosemicarbazones has been discussed based on the X-ray crystal structure reports and theoretical calculation results from the literature. The assignments of the vibrational frequencies have been done on the basis of potential energy distribution (PED) analysis by using VEDA4 software. A good correlation was found between the computed and experimental geometric and vibrational data. In addition, the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbital energy levels and other related molecular energy values of the compound have been determined using the same level of theoretical calculations.

  2. Development of highly sensitive extractive spectrophotometric determination of nickel(II) in medicinal leaves, soil, industrial effluents and standard alloy samples using pyridoxal-4-phenyl-3-thiosemicarbazone.

    PubMed

    Sarma, Loka Subramanyam; Kumar, Jyothi Rajesh; Reddy, Koduru Janardhan; Thriveni, Thenepalli; Reddy, Ammireddy Varada

    2008-01-01

    Pyridoxal-4-phenyl-3-thiosemicarbazone (PPT) is proposed as a new sensitive reagent for the extractive spectrophotometric determination of nickel(II). PPT reacts with nickel(II) in the pH range 4.0-6.0 to form a reddish brown colored complex, which was well-extracted into n-butanol. The absorbance value of the Ni(II)-PPT complex was measured at different time intervals at 430nm, to ascertain the stability of the complex. The system obeyed Beer's law up to 0.5-5.0microgmL(-1) of nickel(II), with an excellent linearity in terms of the correlation coefficient value of 0.99. The molar absorptivity and Sandell's sensitivity of the extracted species are 1.92 x 10(4)Lmol(-1)cm(-1) and 0.003057microgcm(-2) respectively at 430nm. The detection limit of the method is 0.069microgmL(-1). To assess precision and accuracy of the developed method, determinations were carried out at different concentrations. The relative standard deviation of all measurements does not exceed 2.62%. The developed method has been satisfactorily applied for the determination of nickel(II), when present alone or in the presence of diverse ions, which are usually associated with nickel(II) in medicinal leaves, soil and industrial effluent samples. Various standard and certified reference materials (CM 247 LC, IN 718, BCS 233, 266, 253 and 251) have also been tested for the determination of nickel for the purpose of validation of the present method. The results of the proposed method are compared with those obtained from an atomic absorption spectrometer (AAS). PMID:19013356

  3. Development of a highly sensitive extractive spectrophotometric method for the determination of nickel(II) from environmental matrices using N-ethyl-3-carbazolecarboxaldehyde-3-thiosemicarbazone.

    PubMed

    Ramachandraiah, C; Rajesh Kumar, J; Janardhan Reddy, K; Lakshmi Narayana, S; Varada Reddy, A

    2008-09-01

    Nickel(II) reacts with N-ethyl-3-carbazolecarboxaldehyde-3-thiosemicarbazone (ECCT) and forms a yellow colored complex, which was extracted into n-butanol from sodium acetate and acetic acid buffer at pH 6.0. The absorbance value of the Ni(II)-ECCT complex was measured at different intervals of time at 400 nm, to ascertain the time stability of the complex. The extraction of the complex into the solvent was instantaneous and stable for more than 72 h. The system obeyed Beer's law in the concentration range of 1.2-5.6 microg ml(-1) of nickel(II), with an excellent linearity and a correlation coefficient of 0.999. The molar absorptivity and Sandell's sensitivity of the extracted species were found to be 1.114 x 10(4)L mol(-1)cm(-1) and 5.29 x 10(-3)microg cm(-2) at 400 nm, respectively. Hence, a detailed study of the extraction of nickel(II) with ECCT has been undertaken with a view to developing a rapid and sensitive extractive spectrophotometric method for the determination of nickel(II) when present alone or in the presence of diverse ions which are usually associated with nickel(II) in environmental matrices like soil and industrial effluents. Various standard alloy samples (CM 247 LC, IN 718, BCS 233, 266, 253 and 251) have been tested for the determination of nickel for the purpose of validation of the present method. The results of the proposed method are comparable with those from atomic absorption spectrometry and were found to be in good agreement. PMID:17482341

  4. The Anticancer Agent Di-2-pyridylketone 4,4-Dimethyl-3-thiosemicarbazone (Dp44mT) Overcomes Prosurvival Autophagy by Two Mechanisms

    PubMed Central

    Gutierrez, Elaine; Richardson, Des R.; Jansson, Patric J.

    2014-01-01

    Autophagy functions as a survival mechanism during cellular stress and contributes to resistance against anticancer agents. The selective antitumor and antimetastatic chelator di-2-pyridylketone 4,4-dimethyl-3-thiosemicarbazone (Dp44mT) causes lysosomal membrane permeabilization and cell death. Considering the integral role of lysosomes in autophagy and cell death, it was important to assess the effect of Dp44mT on autophagy to further understand its mechanism of action. Notably, Dp44mT affected autophagy by two mechanisms. First, concurrent with its antiproliferative activity, Dp44mT increased the expression of the classical autophagic marker LC3-II as a result of induced autophagosome synthesis. Second, this effect was supplemented by a reduction in autophagosome degradation as shown by the accumulation of the autophagic substrate and receptor p62. Conversely, the classical iron chelator desferrioxamine induced autophagosome accumulation only by inhibiting autophagosome degradation. The formation of redox-active iron or copper Dp44mT complexes was critical for its dual effect on autophagy. The cytoprotective antioxidant N-acetylcysteine inhibited Dp44mT-induced autophagosome synthesis and p62 accumulation. Importantly, Dp44mT inhibited autophagosome degradation via lysosomal disruption. This effect prevented the fusion of lysosomes with autophagosomes to form autolysosomes, which is crucial for the completion of the autophagic process. The antiproliferative activity of Dp44mT was suppressed by Beclin1 and ATG5 silencing, indicating the role of persistent autophagosome synthesis in Dp44mT-induced cell death. These studies demonstrate that Dp44mT can overcome the prosurvival activity of autophagy in cancer cells by utilizing this process to potentiate cell death. PMID:25301941

  5. Exploring the Anti-Cancer Activity of Novel Thiosemicarbazones Generated through the Combination of Retro-Fragments: Dissection of Critical Structure-Activity Relationships

    PubMed Central

    Rasko, Nathalie; Potůčková, Eliška; Mrozek-Wilczkiewicz, Anna; Musiol, Robert; Małecki, Jan G.; Sajewicz, Mieczysław; Ratuszna, Alicja; Muchowicz, Angelika; Gołąb, Jakub; Šimůnek, Tomáš; Richardson, Des R.; Polanski, Jaroslaw

    2014-01-01

    Thiosemicarbazones (TSCs) are an interesting class of ligands that show a diverse range of biological activity, including anti-fungal, anti-viral and anti-cancer effects. Our previous studies have demonstrated the potent in vivo anti-tumor activity of novel TSCs and their ability to overcome resistance to clinically used chemotherapeutics. In the current study, 35 novel TSCs of 6 different classes were designed using a combination of retro-fragments that appear in other TSCs. Additionally, di-substitution at the terminal N4 atom, which was previously identified to be critical for potent anti-cancer activity, was preserved through the incorporation of an N4-based piperazine or morpholine ring. The anti-proliferative activity of the novel TSCs were examined in a variety of cancer and normal cell-types. In particular, compounds 1d and 3c demonstrated the greatest promise as anti-cancer agents with potent and selective anti-proliferative activity. Structure-activity relationship studies revealed that the chelators that utilized “soft” donor atoms, such as nitrogen and sulfur, resulted in potent anti-cancer activity. Indeed, the N,N,S donor atom set was crucial for the formation of redox active iron complexes that were able to mediate the oxidation of ascorbate. This further highlights the important role of reactive oxygen species generation in mediating potent anti-cancer activity. Significantly, this study identified the potent and selective anti-cancer activity of 1d and 3c that warrants further examination. PMID:25329549

  6. Synthesis, structural characterization and biological studies of copper complexes with 2-aminobenzothiazole derivatives

    NASA Astrophysics Data System (ADS)

    Joseph, J.; Boomadevi Janaki, G.

    2014-04-01

    Novel copper complexes of 2-aminobenzothiazole derivatives were synthesized by the condensation of Knoevenagel condensate acetoacetanilide (obtained from substituted benzaldehydes and acetoacetanilide) and 2-aminobenzothiazole. They were thoroughly characterized by elemental analysis, IR, 1H NMR, UV-Vis., MS Spectra, molar conductance, magnetic moment and electrochemical studies. These spectral studies suggested that distorted square planar geometry for all the complexes. Molar conductance data and magnetic susceptibility measurements provide evidence for monomeric and neutral nature of the complexes. The electrochemical behaviour of the ligand and complexes in DMSO at 298 K was studied. The present ligand systems stabilize the unusual oxidation states of copper ion during electrolysis. Antibacterial screening of the ligands and their complexes reveal that all the complexes show higher activities than the free ligands.

  7. Aldol derivatives of Thioxoimidazolidinones as potential anti-prostate cancer agents.

    PubMed

    Khatik, Gopal L; Kaur, Jasmine; Kumar, Varun; Tikoo, Kulbhushan; Venugopalan, P; Nair, Vipin A

    2011-08-01

    The paper discusses the synthesis and stereochemical aspects of the anti aldol products, 3-(substituted phenyl)-5-[(substituted phenyl) hydroxy methyl]-5-methyl-4-oxo-2-thioxoimidazolidines. The stereochemistry observed in the aldol reactions with benzaldehydes was explained by transition state model of the endocyclic (E)-enolate formed from the rigid 4-oxo-2-thioxoimidazolidine skeleton. Proton NMR and ROESY spectral analyses were carried out to identify the syn and anti conformations of the aldol diastereomers. Configurations of the enantiomers of the representative anti aldol product 3-(4-chlorophenyl)-5-[(4-chlorophenyl) hydroxy methyl]-5-methyl-4-oxo-2-thioxoimidazolidine was determined by single crystal XRD studies. The compounds were screened in vitro against prostate cancer cell lines, PC-3 and LNCaP and the most potent derivatives were identified. PMID:21600678

  8. Dichloridobis[3-(4-chloro­phen­yl)-2,N,N-trimethyl-2,3-di­hydro-1,2,4-oxa­diazole-5-amine-κN 4]platinum(II)–4-chloro­benzaldehyde (1/1)

    PubMed Central

    Kritchenkov, Andreii S.; Gurzhiy, Vladislav V.; Bokach, Nadezhda A.; Kalibabchuk, Valentina A.

    2013-01-01

    In the title 1:1 co-crystal, [PtCl2(C11H14ClN3O)2]·C7H5ClO, the coordination polyhedron of the PtII atom is slightly distorted square-planar with the chloride and 2,3-di­hydro-1,2,4-oxa­diazole ligands mutually trans, as the Pt atom lies on an inversion center. The 4-chloro­benzaldehyde mol­ecules are statistically disordered about an inversion centre with equal occupancies for the two positions. The PtII complex forms a three-dimensional structure through C—H⋯Cl and weaker C—H⋯O inter­actions with the 4-chloro­benzaldehyde mol­ecule. PMID:24109273

  9. Preparation, characterization and catalytic activity of CoFe2O4 nanoparticles as a magnetically recoverable catalyst for selective oxidation of benzyl alcohol to benzaldehyde and reduction of organic dyes.

    PubMed

    Nasrollahzadeh, Mahmoud; Bagherzadeh, Mojtaba; Karimi, Hirbod

    2016-03-01

    The CoFe2O4 nanoparticles (NPs) performance was studied in the oxidation of benzyl alcohol (BzOH) to benzaldehyde (BzH) with hydrogen peroxide as an oxidant under solvent-free conditions. The influences of reaction conditions like the amount of catalyst, the molar ratio of H2O2:BzOH, reaction temperature and times on the oxidation of BzOH by using CoFe2O4 NPs were investigated in details. Under optimum conditions, excellent result, >99% conversation of BzOH to BzH as the only product, was obtained. The nanocatalyst was also used for the reduction of 4-nitrophenol (4-NP), Congo red (CR), Methylene blue (MB) in water at room temperature. The magnetic properties of the catalyst provided a convenient and easy route for the separation of the catalyst from the reaction mixture by an external bar magnet. No obvious loss of activity was observed when the spent catalyst reused in three consecutive runs. PMID:26674244

  10. Derivative chameleons

    SciTech Connect

    Noller, Johannes

    2012-07-01

    We consider generalized chameleon models where the conformal coupling between matter and gravitational geometries is not only a function of the chameleon field φ, but also of its derivatives via higher order co-ordinate invariants (such as ∂{sub μ}φ∂{sup μ}φ,□φ,...). Specifically we consider the first such non-trivial conformal factor A(φ,∂{sub μ}φ∂{sup μ}φ). The associated phenomenology is investigated and we show that such theories have a new generic mass-altering mechanism, potentially assisting the generation of a sufficiently large chameleon mass in dense environments. The most general effective potential is derived for such derivative chameleon setups and explicit examples are given. Interestingly this points us to the existence of a purely derivative chameleon protected by a shift symmetry for φ → φ+c. We also discuss potential ghost-like instabilities associated with mass-lifting mechanisms and find another, mass-lowering and instability-free, branch of solutions. This suggests that, barring fine-tuning, stable derivative models are in fact typically anti-chameleons that suppress the field's mass in dense environments. Furthermore we investigate modifications to the thin-shell regime and prove a no-go theorem for chameleon effects in non-conformal geometries of the disformal type.

  11. Complex derivatives

    NASA Astrophysics Data System (ADS)

    Battiston, Stefano; Caldarelli, Guido; Georg, Co-Pierre; May, Robert; Stiglitz, Joseph

    2013-03-01

    The intrinsic complexity of the financial derivatives market has emerged as both an incentive to engage in it, and a key source of its inherent instability. Regulators now faced with the challenge of taming this beast may find inspiration in the budding science of complex systems.

  12. LC-MS/MS identification of the principal in vitro and in vivo phase I metabolites of the novel thiosemicarbazone anti-cancer drug, Bp4eT.

    PubMed

    Stariat, Ján; Sesták, Vít; Vávrová, Kateřina; Nobilis, Milan; Kollárová, Zuzana; Klimeš, Jiří; Kalinowski, Danuta S; Richardson, Des R; Kovaříková, Petra

    2012-04-01

    The iron chelator, 2-benzoylpyridine-4-ethyl-3-thiosemicarbazone (Bp4eT), was identified as a lead compound of the 2-benzoylpyridine thiosemicarbazone series, which were designed as potential anti-cancer agents. This ligand has been shown to possess potent anti-proliferative activity with a highly selective mechanism of action. However, further progress in the development of this compound requires data regarding its metabolism in mammals. The aim of this study was to identify the main in vitro and in vivo phase I metabolites of Bp4eT using liquid chromatography tandem mass spectrometry (LC-MS/MS). Two metabolites were detected after incubation of this drug with rat and human liver microsomal fractions. Based on LC-MS(n) analysis, the metabolites were demonstrated to be 2-benzoylpyridine-4-ethyl-3-semicarbazone and N (3)-ethyl-N (1)-[phenyl(pyridin-2-yl)methylene]formamidrazone, with both resulting from the oxidation of the thiocarbonyl group. The identity of these metabolites was further shown by LC-MS/MS analysis of these latter compounds which were prepared by oxidation of Bp4eT with hydrogen peroxide and their structures confirmed by nuclear magnetic resonance and infrared spectra. Both the semicarbazone and the amidrazone metabolites were detected in plasma, urine, and feces after i.v. administration of Bp4eT to rats. In addition, another metabolite that could correspond to hydroxylated amidrazone was found in vivo. Thus, oxidative pathways play a major role in the phase I metabolism of this promising anti-tumor agent. The outcomes of this study will be further utilized for: (1) the development and validation of the analytical method for the quantification of Bp4eT and its metabolites in biological materials; (2) to design pharmacokinetic experiments; and to (3) evaluate the potential contribution of the individual metabolites to the pharmacodynamics/toxico-dynamics of this novel anti-proliferative agent. PMID:22349326

  13. Synthesis and Anti-Inflammatory Activity of Some O-Propargylated-N-acetylpyrazole Derived from 1,3-Diarylpropenones

    PubMed Central

    Dhingra, Ashwani Kumar; Chopra, Bhawna; Dass, Rameshwar; Mittal, Sanjeev K.

    2016-01-01

    In search of novel effective potent therapeutic agents delivered by oral route for inflammation treatment, some novel O-propargylated-N-acetylpyrazole analogs (5a–j) were prepared by treating N-acetylpyrazole (4a–j) derived from 1,3-diarylpropenones (3a–j) with propargyl bromide. Claisen-Schmidt condensation of a series of substituted aryl ketones 1 and benzaldehydes 2 in glacial acetic acid afforded 1,3-diarylpropenones which on further treatment with hydrazine hydrate in acetic acid under reflux conditions afforded 1-acetyl-3,5-diaryl-4,5-dihydro(1H)pyrazoles (4a–j). The products were characterized by using spectroscopic techniques such as IR and NMR. In addition, the in vivo anti-inflammatory activity of the synthesized compounds was determined using the carrageenan-induced paw oedema method in rats. PMID:26881075

  14. Derivatives of the triaminoguanidinium ion, 3. Multiple N-functionalization of the triaminoguanidinium ion with isocyanates and isothiocyanates

    PubMed Central

    Szabo, Jan; Karger, Kerstin; Bucher, Nicolas

    2014-01-01

    Summary 1,2,3-Triaminoguanidinium chloride was combined with benzaldehyde and hydratropic aldehyde to furnish the corresponding tris(imines), which were converted into 1,2,3-tris(benzylamino)guanidinium salts by catalytic hydrogenation in the former, and by borane reduction in the latter case. The resulting alkyl-substituted triaminoguanidinium salts underwent a threefold carbamoylation with aryl isocyanates to furnish 1,2,3-tris(ureido)guanidinium salts, while p-toluenesulfonyl isocyanate led only to a mono-ureido guanidinium salt. With aryl isothiocyanates, 3-hydrazino-1H-1,2,4-triazole-5(4H)-thione derivatives were obtained. Compounds 7a and 8 show interesting solid-state structures with intra- and intermolecular hydrogen bonds. PMID:25298792

  15. Synthesis and Anti-Inflammatory Activity of Some O-Propargylated-N-acetylpyrazole Derived from 1,3-Diarylpropenones.

    PubMed

    Dhingra, Ashwani Kumar; Chopra, Bhawna; Dass, Rameshwar; Mittal, Sanjeev K

    2016-01-01

    In search of novel effective potent therapeutic agents delivered by oral route for inflammation treatment, some novel O-propargylated-N-acetylpyrazole analogs (5a-j) were prepared by treating N-acetylpyrazole (4a-j) derived from 1,3-diarylpropenones (3a-j) with propargyl bromide. Claisen-Schmidt condensation of a series of substituted aryl ketones 1 and benzaldehydes 2 in glacial acetic acid afforded 1,3-diarylpropenones which on further treatment with hydrazine hydrate in acetic acid under reflux conditions afforded 1-acetyl-3,5-diaryl-4,5-dihydro(1H)pyrazoles (4a-j). The products were characterized by using spectroscopic techniques such as IR and NMR. In addition, the in vivo anti-inflammatory activity of the synthesized compounds was determined using the carrageenan-induced paw oedema method in rats. PMID:26881075

  16. A novel azo-aldehyde and its Ni(II) chelate; synthesis, characterization, crystal structure and computational studies of 2-hydroxy-5-{(E)-[4-(propan-2-yl)phenyl]diazenyl}benzaldehyde

    NASA Astrophysics Data System (ADS)

    Eren, Tuğba; Kose, Muhammet; Sayin, Koray; McKee, Vickie; Kurtoglu, Mukerrem

    2014-05-01

    A novel azo-salicylaldeyde, 2-hydroxy-5-{(E)-[4-(propan-2-yl)phenyl]diazenyl} benzaldehyde and its Ni(II) chelate were obtained and characterized by analytical and spectral techniques. Molecular structure of the azo chromophore containing azo-aldehyde was determined by single crystal X-ray crystallography. X-ray data show that the compound crystallizes in the orthorhombic, Pbca space group with unit cell parameters a = 11.2706(9), b = 8.3993(7), c = 28.667(2) Å, V = 2713.7(4) Å3 and Z = 8. There is a strong phenol-aldehyde (OH⋯O) hydrogen bond forming a S(6) hydrogen bonding motif in the structure. There is also a weaker inter-molecular phenol-aldeyhde (OH⋯O) hydrogen bonding resulting in a dimeric structure and generating a D22(4) hydrogen bonding motif. Hydrogen bonded dimers are linked by π-π interactions within the structure. The azo-aldehyde ligand behaved as bidentate, coordinating through the nitrogen atom of the azomethine group and or oxygen atom of phenolic hydroxyl group. Additionally, optimized structures of the three possible tautomers of the compound were obtained using B3LYP method with 6-311++G(d,p), 6-31G and 3-21G basis sets in the gas phase. B3LYP/6-311++G(d,p) level is found to be the best level for calculation. The electronic spectra of the compounds in the 200-800 nm range were obtained in three organic solvents.

  17. Redox cycling of a copper complex with benzaldehyde nitrogen mustard-2-pyridine carboxylic acid hydrazone contributes to its enhanced antitumor activity, but no change in the mechanism of action occurs after chelation.

    PubMed

    Yang, Yinli; Li, Cuiping; Fu, Yun; Liu, Youxun; Zhang, Yu; Zhang, Yanfang; Zhou, Pingxin; Yuan, Yanbin; Zhou, Sufeng; Li, Shaoshan; Li, Changzheng

    2016-03-01

    Many anticancer drugs used in the clinical have potent metal chelating ability. The formed metal complex(es) may exhibit improved (or antagonistic) antitumor activity. However, the underlying mechanism has received limited attention. Therefore, investigation of the mechanism involved in the change upon chelation is required to extend our understanding of the effects of various drugs. In the present study, the proliferation inhibition effect of benzaldehyde nitrogen mustard-2-pyridine carboxylic acid hydrazone (BNMPH) and its copper complex on tumor cell lines was investigated. The copper chelate exhibited almost a 10-fold increase in antitumor activity (with IC50 <5 µM). The results showed that both BNMPH and its copper complex induced reactive oxygen species (ROS) generation, and caused upregulation of caspase 8 and Bax as well as the downregulation of Bcl-2, indicating that apoptosis was involved in the cytotoxic effects. DNA fragmentation noted in the comet assay further supported ROS involvement. The present study indicated that BNMPH and its copper complex effectively induced S phase arrest and the cell cycle arrest was associated with the downregulation of cyclin D1. The formation of acidic vesicular organelles (AVOs) and an increase in cleaved LC3-II demonstrated that autophagy occurred in the HepG2 cells treated with the agents. Taken together, BNMPH and its copper complex exhibited proliferation inhibition via apoptosis, cell cycle arrest and autophagy, which was dependent on ROS. The enhanced antitumor activity of the copper complex was due to its redox-cycling ability, but the mechanism was not altered compared to BNMPH. Our findings may significantly contribute to the understanding of the anti-proliferative effect of BNMPH and its copper complex. PMID:26718494

  18. Synthesis, characterization, optical band gap, in vitro antimicrobial activity and DNA cleavage studies of some metal complexes of pyridyl thiosemicarbazone

    NASA Astrophysics Data System (ADS)

    Yousef, T. A.; Abu El-Reash, G. M.; El-Gammal, O. A.; Bedier, R. A.

    2013-03-01

    A new series of Cr(III), Mn(II), Ni(II), Zn(II) and Hg(II) complexes of Schiff-bases derived from the condensation of 4-(2-pyridyl)-3-thiosemicarbazide and pyruvic acid (H2PTP) have been synthesized and characterized by spectroscopic studies. Schiff-base exhibit thiol-thione tautomerism wherein sulfur plays an important role in the coordination. The coordination possibility of the Schiff-bases towards metal ions have been proposed in the light of elemental analysis, spectral (IR, UV-vis, 1H NMR and 13C NMR), magnetic and thermal studies. IR spectra show that H2PTP is coordinated to the metal ions in a mononegative tridentate manner except in Cr(III) complex in which the ligand exhibits mononegative bidentate manner. The parameters total energy, binding energy, isolated atomic energy, electronic energy, heat of formation, dipole moment, HOMO and LUMO were calculated for the ligand and its complexes. Furthermore, the kinetic and thermodynamic parameters for the different decomposition steps were calculated using the Coats-Redfern and Horowitz-Metzger methods. Also, the optical band gap (Eg) of the metal complexes has been calculated. The optical transition energy (Eg) is direct and equals 3.20, 3.27 and 3.26 eV for Cr, Mn and Ni complexes, respectively. The synthesized ligand, in comparison to its metal complexes is screened for its antibacterial activity against the bacterial species, Bacillus thuringiensis, Staphylococcus aureus, Pseudomonas aeuroginosa and Escherichia coli. The results show that the metal complexes be more potent in activity antibacterial than the parent Shciff base ligand towards one or more bacterial species. Finally, the biochemical studies showed that, Mn complex have powerful and complete degradation effect on DNA.

  19. A Vanillin Derivative Causes Mitochondrial Dysfunction and Triggers Oxidative Stress in Cryptococcus neoformans

    PubMed Central

    Kim, Jin Hyo; Lee, Han-Ok; Cho, Yong-Joon; Kim, Jeongmi; Chun, Jongsik; Choi, Jaehyuk; Lee, Younghoon; Jung, Won Hee

    2014-01-01

    Vanillin is a well-known food and cosmetic additive and has antioxidant and antimutagenic properties. It has also been suggested to have antifungal activity against major human pathogenic fungi, although it is not very effective. In this study, the antifungal activities of vanillin and 33 vanillin derivatives against the human fungal pathogen Cryptococcus neoformans, the main pathogen of cryptococcal meningitis in immunocompromised patients, were investigated. We found a structural correlation between the vanillin derivatives and antifungal activity, showing that the hydroxyl or alkoxy group is more advantageous than the halogenated or nitrated group in benzaldehyde. Among the vanillin derivatives with a hydroxyl or alkoxy group, o-vanillin and o-ethyl vanillin showed the highest antifungal activity against C. neoformans. o-Vanillin was further studied to understand the mechanism of antifungal action. We compared the transcriptome of C. neoformans cells untreated or treated with o-vanillin by using RNA sequencing and found that the compound caused mitochondrial dysfunction and triggered oxidative stress. These antifungal mechanisms of o-vanillin were experimentally confirmed by the significantly reduced growth of the mutants lacking the genes involved in mitochondrial functions and oxidative stress response. PMID:24586538

  20. Some polyhydroxy azo azomethine derivatives of salicylaldehyde: Synthesis, characterization, spectroscopic, molecular structure and antimicrobial activity studies

    NASA Astrophysics Data System (ADS)

    Odabaşoğlu, Mustafa; Albayrak, Çiğdem; Özkanca, Reşit; Aykan, Fatma Zehra; Lonecke, Peter

    2007-09-01

    Some new substituted polyhydroxy azo-azomethine compounds were prepared by reaction of tris(hydroxymethyl)aminomethane with ( E)-2-hydroxy-5-(phenyldiazenyl) benzaldehyde and its substituted derivatives. The structures of azo and azo-azomethine compounds were determined by IR, UV-vis, 1H NMR and 13C NMR spectroscopic techniques, and/or X-ray diffraction studies. According to IR spectra, all azo-azomethine compounds adopt keto form in solid state. UV-vis analysis has shown the presence of keto-enol tautomerism in solution for all azo-azomethine compounds, except that for nitro substituted derivative, enol form is dominantly favored in solution. At the same time, above mentioned derivative compounds were studied in vitro for their antimicrobial properties. Among the phenylazosalicylaldehyde series compound tested, 4-phenylazosalicylaldehyde, 4-(3-chlorophenylazo)salicylaldehyde, 4-(2-chlorophenylazo)salicylaldehyde, 4-(4-fluorophenylazo)salicylaldehyde, 4-(3-chlorophenylazo)salicylaldehyde and 4-(4-ethylphenylazo)salicylaldehyde showed a weak antimicrobial activity only against gram positive bacteria. On the contrary, phenylazosalicylaldehyde series compounds were reacted tris(hydroxmethyl)aminomethane, that exhibited a strong antimicrobial activity against gram positive bacteria, yeast and mould. Moreover, while the 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino]methyl}phenol did not show an inhibition on tested microorganism, the addition of phenyldiazine groups to 2-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylimino]methyl}phenol resulted in a strong increases in antimicrobial activity.

  1. New Coumarin Derivatives as Potent Selective COX-2 Inhibitors: Synthesis, Anti-Inflammatory, QSAR, and Molecular Modeling Studies.

    PubMed

    Dawood, Dina H; Batran, Rasha Z; Farghaly, Thoraya A; Khedr, Mohammed A; Abdulla, Mohamed M

    2015-12-01

    Two new series of coumarin derivatives incorporating thiazoline and thiazolidinone moieties were designed, synthesized, and investigated in vivo for their anti-inflammatory activities using the carrageenan-induced rat paw edema model and in vitro for their inhibitory activities against the human cyclooxygenase (COX)-1 and COX-2 isoforms. Most of the synthesized compounds demonstrated exceptionally high in vivo anti-inflammatory activity and displayed superior GI safety profiles (0-7% ulceration) as compared to indomethacin. All the bioactive compounds showed in vitro high affinity and selectivity toward the COX-2 isoenzyme, compared to the reference celecoxib with IC50 values ranging from 0.31 to 0.78??M. The ethyl thiosemicarbazone 2b, thiazoline derivatives 3a, 3b, 5b, 6a, and 7f, and the thiazolidinone compounds 8b and 9a showed the highest in vivo and in vitro anti-inflammatory activities with remarkable COX-2 selectivity. Quantitative structure-activity relationship study (QSAR) was done and resulted in a highly predictive power R(2) (0.908). A molecular docking study revealed a relationship between the docking affinity and the biological results. PMID:26462142

  2. Synthesis of novel benzo[4,5]thiazolo[1,2-a]pyrimidine-3-carboxylate derivatives and biological evaluation as potential anticancer agents.

    PubMed

    Nagarapu, Lingaiah; Vanaparthi, Satheeshvarma; Bantu, Rajashaker; Ganesh Kumar, C

    2013-11-01

    A novel series of building blocks consisting of benzo[4,5]thiazolo[1,2-a]pyrimidine-3-carboxylate have been synthesized as potential anticancer compounds. These compounds were prepared from 2-aminobenzothiazole, benzaldehyde and ethyl acetoacetate in ethylene glycol by catalysing with TBAHS to give benzo[4,5]thiazo[1,2-a]pyrimidine derivative 4 followed by the formation of amide by reaction with several secondary amines in good yields. The cytotoxicity of these compounds was evaluated against human cancer cell lines in vitro (A549, HeLa, MDA-MB-231 and MCF-7). Compound 5b exhibited promising cytotoxicity with IC?? values of 0.58 and 1.58 ?M specifically against human breast adenocarcinoma cell lines, MCF-7 and MDA-MB-231, while compound 5a showed promising cytotoxicity against MDA-MB-231 (IC?? value of 5.01 ?M). PMID:24113366

  3. Mn(II), Co(II), Zn(II), Fe(III) and U (VI) complexes of 2-acetylpyridine 4N-(2-pyridyl) thiosemicarbazone (HAPT); structural, spectroscopic and biological studies

    NASA Astrophysics Data System (ADS)

    El-Ayaan, Usama; Youssef, Magdy M.; Al-Shihry, Shar

    2009-11-01

    The present work carried out a study on transition metal ion complexes which have been synthesized from 2-acetylpyridine 4N-(2-pyridyl) thiosemicarbazone (HAPT) 1. These complexes namely [Zn(HAPT)Cl 2] 2, [Mn (HAPT)Cl 2] 3, [Co (HAPT)Cl 2] 4, [Fe(APT)Cl 2(H 2O)] 5 and [UO 2(HAPT)(OAc) 2] 6, were characterized by elemental analysis, spectral (IR, 1H NMR and UV-vis) and magnetic moment measurements. Thermal properties and decomposition kinetics of all compounds are investigated. The interpretation, mathematical analysis and evaluation of kinetic parameters ( E, A, ? H, ? S and ? G) of all thermal decomposition stages have been evaluated using Coats-Redfern equation. The biochemical studies showed that, complexes 3 and 6 have powerful and complete degradation effect on the both DNA and protein. The SOD-like activity exhibited that complex 3 has a strong antioxidative properties. The antibacterial screening demonstrated that, the free ligand (HAPT), complexes 2, 3 and 6 have the maximum and broad activities against Gram-positive and Gram-negative bacterial strains.

  4. Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene.

    PubMed

    Zamani, Mehdi; Shafiee, Mehdi; Keshavarz, Mohammad Hossein

    2016-04-01

    Density functional theory (DFT) was used to study the stereochemistry, thermodynamic stability, and spectra of recently synthesized bis-Betti base derivatives of 2,3-dihydroxynaphthalene obtained through multicomponent reactions of 2,3-dihydroxynaphthalene with aminoisoxazole and benzaldehyde derivatives. The stereochemistry of the products was investigated by theoretically calculating the infrared (IR) and proton nuclear magnetic resonance ((1)H NMR) spectra of the diastereomers and comparing them to the corresponding experimental data. The thermochemical properties of the reactions, including the enthalpy, internal energy, entropy, and Gibbs free energy, were also calculated. The diastereoselectivity of the reactions was estimated from the equilibrium distribution of diastereomers. According to the results, the synthesis of bis-Betti bases is exothermic and accompanied by a decrease in entropy. The energy difference between the diastereomers is quite small, but the Gibbs free energy change for the equilibrium syn [Formula: see text] anti favors the anti over syn configuration. These results are in good agreement with experimental observations. Graphical Abstract Calculated and experimental IR spectrum for bis-Betti base 2 (mixture of anti and syn configurations). PMID:26994020

  5. Spectroscopic studies and structure of 3-methoxy-2 -[(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde

    SciTech Connect

    Oezay, H.; Yildiz, M.; Uenver, H.; Durlu, T. N.

    2013-01-15

    The compound called 3-methoxy-2- [(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde has been synthesized from the reaction of 2-hydroxy-3-methoxybenzaldehyde with hexachlorocyclotriphosphazene. It has been characterized by elemental analysis, MS, IR, {sup 1}H NMR, {sup 13}C NMR, {sup 31}P NMR and UV-visible spectroscopic techniques. The structure of the title compound has been determind by X-ray analysis. Crystals are orthorhombic, space group P2{sub 1}2{sub 1}2{sub 1}, Z = 4, a = 7.705(1), b = 12.624(1), c = 17.825(2) A, R{sub 1} = 0.0390 and wR{sub 2} = 0.1074 [I > 2{sigma}(I)], respectively.

  6. Weather Derivative Valuation

    NASA Astrophysics Data System (ADS)

    Jewson, Stephen; Brix, Anders

    2005-04-01

    Weather Derivative Valuation is the first book to cover all the meteorological, statistical, financial and mathematical issues that arise in the pricing and risk management of weather derivatives. There are chapters on meteorological data and data cleaning, the modelling and pricing of single weather derivatives, the modelling and valuation of portfolios, the use of weather and seasonal forecasts in the pricing of weather derivatives, arbitrage pricing for weather derivatives, risk management, and the modelling of temperature, wind and precipitation. Specific issues covered in detail include the analysis of uncertainty in weather derivative pricing, time-series modelling of daily temperatures, the creation and use of probabilistic meteorological forecasts and the derivation of the weather derivative version of the Black-Scholes equation of mathematical finance. Written by consultants who work within the weather derivative industry, this book is packed with practical information and theoretical insight into the world of weather derivative pricing.

  7. Improvement of in vivo anticancer and antiangiogenic potential of thalidomide derivatives.

    PubMed

    da Costa, Patrcia Maral; da Costa, Marcilia Pinheiro; Carvalho, Adriana Andrade; Cavalcanti, Suellen Melo Tibrcio; de Oliveira Cardoso, Marcos Verssimo; de Oliveira Filho, Gevnio Bezerra; de Arajo Viana, Daniel; Fechine-Jamacaru, Francisco Vagnaldo; Leite, Ana Cristina Lima; de Moraes, Manoel Odorico; Pessoa, Claudia; Ferreira, Paulo Michel Pinheiro

    2015-09-01

    The strategy of antiangiogenic drugs is based on inhibiting formation of new blood vessels as alternative to limit cancer progression. In this work, we investigated the antitumor and antiangiogenic potential of eight thalidomide derivatives. Most of the molecules was not cytotoxic but 2a, 2d and 3d revealed weak antiproliferative activity on HL-60, Sarcoma 180 (S180) and normal peripheral blood mononuclear cells. Thalidomide, 2a and 2b were able to inhibit tumor growth (53.5%, 67.9% and 67.4%, respectively) in S180-bearing mice and presented moderate and reversible toxicity on liver, kidneys and spleens. Both analogs (2a and 2b) inhibited cell migration of endothelial (HUVEC) and melanoma cells (MDA/MB-435) at 50?g/mL. Immunohistochemistry labeling assays with CD-31 (PECAM-1) antibody showed microvascular density (MVD) was significantly reduced in thalidomide, 2a and 2b groups (304.9, 64.61.8 and 46.519.5%, respectively) (p<0.05). Neovascularization evaluated by Chorioallantoic Membrane Assay (CAM) with compounds 2a and 2b showed reduction of vessels' number (12. 92.3 and 14.83.3%), neovascularization area (13.11.7 and 14.31.7%) and total length of vessels (9.21.5 and 9.91.9%). On the other hand, thalidomide did not alter vascularization parameters. Consequently, addition of thiosemicarbazone pharmacophore group into the phthalimidic ring improved the in vivo antitumor and antiangiogenic potential of the analogs 2a and 2b. PMID:26134001

  8. ARIANE 5 light derivatives

    NASA Astrophysics Data System (ADS)

    Astorg, Jean-Marc

    1993-01-01

    The Ariane 5 light derivatives are studied in order to complete Ariane 5 launch services with regard to medium size Sun synchronous spacecrafts (S derivative) and small satellites (P derivative). The P derivative is a three stage launcher with two solid propellant motors and a bipropellant upper stage. It is capable of placing 1 ton in a 1000 km circular polar orbit or two 450 kg payloads in the same orbit. The light derivatives are mainly derived from the Ariane 5 solid propellant booster and upper stage. The payload volume is particulary large (2.8 m internal maximal diameter, 6 m height). The light derivatives will be launched from the Ariane spaceport in Guyana. They will use Ariane 5 facilities for payload preparation and launch operation with a specific building for launcher integration. The first flight of the P derivative is scheduled for 1998.

  9. Deriving Verbs in English

    ERIC Educational Resources Information Center

    Dixon, R. M. W.

    2008-01-01

    Phonological and semantic principles which underlie the derivation of verbs from nouns and adjectives in English are examined. There is intricate phonological conditioning for suffix "-ize" and for suffix "-(i)fy"; a third major process is zero derivation. These derivational processes cover more than a score of semantic relations (some with…

  10. Deriving Verbs in English

    ERIC Educational Resources Information Center

    Dixon, R. M. W.

    2008-01-01

    Phonological and semantic principles which underlie the derivation of verbs from nouns and adjectives in English are examined. There is intricate phonological conditioning for suffix "-ize" and for suffix "-(i)fy"; a third major process is zero derivation. These derivational processes cover more than a score of semantic relations (some with

  11. Synthesis, Characterization, In Vitro and In Vivo Screening of Unsymmetrical Borole Complexes of 2-Hydroxy-N-Phenylbenzamide and its Derivatives

    PubMed Central

    Pandey, Taruna

    2000-01-01

    Biochemical aspects, synthesis and characterization of some boron complexes of 2-hydroxy-N-phenylbenzamide (HOPhBenz) and its semicarbazone (HOPhBenz.SCZH) and thiosemicarbazone (HOPhBenz.TSCZH) are described. These derivatives were prepared by the reactions of 2-isopropoxy-4-methyl-1,3,2-dioxaborolane, and 2-isopropoxy-4-methyl-1,3,2-dioxaborinane with 2-hydroxy-N-phenylbenzamide, 1-[(2-hydroxyphenyl)-1-N-phenylamino]hydrazinecarboxamide (HOPhBenz.SCZH), and 1-[(2-hydroxyphenyl)-1-N-phenylamino]hydrazinecarbothioamide(HOPhBenz.TSCZH) in a 1:1 molar ratio. In order to assess the increase of the inhibitor potency, (HOPhBenz), (HOPhBenz.SCZH), (HOPhBenz.TSCZH) and their boron complexes have been tested in vitro against a number of pathogenic fungi and bacteria at different concentrations and were found to possess remarkable fungicidal and bactericidal properties. The testicular sperm density, testicular sperm morphology, sperm motility, density of cauda epididymal spermatozoa and fertility in mating trials and biochemical parameters of reproductive organs are discussed. PMID:18475918

  12. Absolute time derivatives

    NASA Astrophysics Data System (ADS)

    Matolcsi, T.; Vn, P.

    2007-05-01

    A four dimensional treatment of nonrelativistic spacetime gives a natural frame to deal with objective time derivatives. In this framework some well known objective time derivatives of continuum mechanics appear as Lie derivatives. Their coordinatized forms depend on the tensorial properties of the relevant physical quantities. We calculate the particular forms of objective time derivatives for scalars, vectors, covectors, and different second order tensors from the point of view of a rotating observer. The relation of substantial, material, and objective time derivatives is treated.

  13. Microwave gallium-68 radiochemistry for kinetically stable bis(thiosemicarbazone) complexes: structural investigations and cellular uptake under hypoxia† †Electronic supplementary information (ESI) available. CCDC 1001632–1001634. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5dt02537k Click here for additional data file. Click here for additional data file.

    PubMed Central

    Alam, Israt S.; Arrowsmith, Rory L.; Cortezon-Tamarit, Fernando; Twyman, Frazer; Kociok-Köhn, Gabriele; Botchway, Stanley W.; Dilworth, Jonathan R.

    2016-01-01

    We report the microwave synthesis of several bis(thiosemicarbazones) and the rapid gallium-68 incorporation to give the corresponding metal complexes. These proved kinetically stable under ‘cold’ and ‘hot’ biological assays and were investigated using laser scanning confocal microscopy, flow cytometry and radioactive cell retention studies under normoxia and hypoxia. 68Ga complex retention was found to be 34% higher in hypoxic cells than in normoxic cells over 30 min, further increasing to 53% at 120 min. Our data suggests that this class of gallium complexes show hypoxia selectivity suitable for imaging in living cells and in vivo tests by microPET in nude athymic mice showed that they are excreted within 1 h of their administration. PMID:26583314

  14. Generation of 2'-deoxyadenosine N6-aminyl radicals from the photolysis of phenylhydrazone derivatives.

    PubMed

    Kuttappan-Nair, Vandana; Samson-Thibault, Francois; Wagner, J Richard

    2010-01-01

    Nitrogen-centered radicals are major species generated by the addition of hydroxyl radicals and the one-electron oxidation of adenine derivatives. Aminyl radicals are also generated in the decomposition of adenine chloramines upon reaction of hypochlorite. Here, we report the photochemistry of modified 2'-deoxyadenosine (dAdo) containing photoactive hydrazone substituents as a model to investigate the chemistry of dAdo N(6)-aminyl radicals. Derivatives of dAdo containing a phenylhydrazone moiety at N6 displayed UV absorption between 300 and 400 nm. Upon UV photolysis in the presence of a H-donor, that is, glutathione, two major products were formed, dAdo and benzaldehyde, indicating efficient homolytic cleavage to dAdo N(6)-aminyl radicals and benzylidene iminyl radicals. dAdo N(6)-phenylhydrazone was photolyzed in the presence of a molar excess of nonmodified dAdo to mimic the reactions taking place in DNA, and the major photoproducts were identified by high-performance liquid chromatography, mass spectrometry, and nuclear magnetic resonance. The formation of 2-(benzylideneamino)-2'-deoxyadenosine as well as a more extensive oxidation product may be explained by the recombination of initial dAdo N(6)-aminyl and benzylidene iminyl radicals. The formation of 2'-deoxyinosine may be explained by hydrolytic deamination of dAdo N(6)-aminyl radicals. Interestingly, a dimeric product containing two dAdo moieties was identified in the photolysis mixture. The present studies demonstrate the ability of dAdo N(6)-aminyl radicals to undergo H-abstraction to give dAdo, deamination to give 2'-deoxyinosine, and addition to the adenine moiety to give dimers. PMID:20000474

  15. Endohedral Metallofullerene Derivatives

    NASA Technical Reports Server (NTRS)

    Dorn, Harry C. (Inventor); Iezzi, Erick B. (Inventor); Duchamp, James (Inventor)

    2008-01-01

    Trimetallic nitride endohedral metallofullerene derivatives and their preparation are described. The trimetallic nitride endohedral metallofullerene derivatives have the general formula A(sub 3-n)X(sub n)@C(sub m)(R) where n ranges from 0 to 3, A and X may be trivalent metals and may be either rare earth metal or group IIIB metals, m is between about 60 and about 200, and R is preferably an organic group. Derivatives where the R group forms cyclized derivatives with the fullerene cage are also described.

  16. A Novel NADPH-Dependent Aldehyde Reductase Gene from Saccharomyces cerevisiae NRRL Y-12632 Involved in the Detoxification of Aldehyde Inhibitors Derived from Lignocellulosic Biomass Conversion

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Aldehyde inhibitors such as furfural, 5-hydroxymethylfurfural (HMF), anisaldehyde, benzaldehyde, cinnamaldehyde, and phenylaldehyde are commonly generated during lignocellulosic biomass conversion process for low-cost cellulosic ethanol production that interferes with subsequent microbial growth and...

  17. Antitumor and antimicrobial activities of some hetero aromatic benzofurans derived from naturally occurring visnagin.

    PubMed

    El-Nakkady, Sally S; Roaiah, Hanaa F; El-Serwy, Weam S; Soliman, Abdel Mohsen; El-Moez, Sherein I Abd; Abdel-Rahman, Adel A H

    2012-01-01

    Bromination of visnaginone (1) yielded the dibromo derivative (2), which upon methylation with methyl iodide gave 1-(2,7-dibromo-4,6-dimethoxybenzofuran-5-yl) ethanone (3). Compound (3) reacted with dimethylformamide dimethylacetal to give (4). The reaction of (3) with aromatic aldehydes namely (vanillin, benzaldehyde and 3-anisaldehyde) in ammonium acetate, malononitrile and/or butyric cyanoanhydride gave the 2-amino substituted nicotinonitriles (5a-c) and the 2-hydroxyl substituted nicotinonitriles (7a-c), respectively, while in piperidine gave (E)-1-(2,7-dibromo-4,6-dimethoxybenzofuran-5-yl)-3-(substituted)prop-2-en-l-one (11a-c). (5a) was hydrolyzed with sulfuric acid on cold to give the nicotinic acid derivative (6a). When compound (3) reacted with hydrazines and aromatic amines, it gave the Schiff bases (8a,b) and (10a,b), respectively. (8b) reacted with thioglycolic acid to give the thiazolidin-4-one (9b). When (11a-c) reacted with thiourea, it gave the pyrimidine derivatives (12a-c). (11a,b) also reacted with butyric cyanoanhydride and hydroxylamine hydrochloride to give (13a,b) and (15a,b), respectively. When the carboxylate (13a) was treated with 2,4-dinitroaniline, it gave the carboxamide (14a). Compounds (11b,c) reacted with hydrazine derivatives (hydrazine hydrate and phenylhydrazine) yielding the substituted pyrazole derivatives (16b,c) and (17b,c), respectively. All the structures of the synthesized compounds were elucidated by elemental analyses and spectral data. The newly synthesized benzofuran compounds showed a strong to moderate cytotoxicity against liver HEPG2 cancer cell line compared to 5-fluorouracil and doxorubicin (the anticancer agents). Compounds (2, 6a, 13a, 14a, 16c and 17b) were the most active compounds in descending order. The synthesized compounds were also tested for their antimicrobial activity. Compound (10b) showed the highest activity against all the tested strains followed by 6, 10a, 5a, 8b and 7a in descending order. PMID:22876607

  18. Antitumor and antimicrobial activities of some hetero aromatic benzofurans derived from naturally occurring visnagin.

    TOXLINE Toxicology Bibliographic Information

    El-Nakkady SS; Roaiah HF; El-Serwy WS; Soliman AM; El-Moez SI; Abdel-Rahman AA

    2012-07-01

    Bromination of visnaginone (1) yielded the dibromo derivative (2), which upon methylation with methyl iodide gave 1-(2,7-dibromo-4,6-dimethoxybenzofuran-5-yl) ethanone (3). Compound (3) reacted with dimethylformamide dimethylacetal to give (4). The reaction of (3) with aromatic aldehydes namely (vanillin, benzaldehyde and 3-anisaldehyde) in ammonium acetate, malononitrile and/or butyric cyanoanhydride gave the 2-amino substituted nicotinonitriles (5a-c) and the 2-hydroxyl substituted nicotinonitriles (7a-c), respectively, while in piperidine gave (E)-1-(2,7-dibromo-4,6-dimethoxybenzofuran-5-yl)-3-(substituted)prop-2-en-l-one (11a-c). (5a) was hydrolyzed with sulfuric acid on cold to give the nicotinic acid derivative (6a). When compound (3) reacted with hydrazines and aromatic amines, it gave the Schiff bases (8a,b) and (10a,b), respectively. (8b) reacted with thioglycolic acid to give the thiazolidin-4-one (9b). When (11a-c) reacted with thiourea, it gave the pyrimidine derivatives (12a-c). (11a,b) also reacted with butyric cyanoanhydride and hydroxylamine hydrochloride to give (13a,b) and (15a,b), respectively. When the carboxylate (13a) was treated with 2,4-dinitroaniline, it gave the carboxamide (14a). Compounds (11b,c) reacted with hydrazine derivatives (hydrazine hydrate and phenylhydrazine) yielding the substituted pyrazole derivatives (16b,c) and (17b,c), respectively. All the structures of the synthesized compounds were elucidated by elemental analyses and spectral data. The newly synthesized benzofuran compounds showed a strong to moderate cytotoxicity against liver HEPG2 cancer cell line compared to 5-fluorouracil and doxorubicin (the anticancer agents). Compounds (2, 6a, 13a, 14a, 16c and 17b) were the most active compounds in descending order. The synthesized compounds were also tested for their antimicrobial activity. Compound (10b) showed the highest activity against all the tested strains followed by 6, 10a, 5a, 8b and 7a in descending order.

  19. Mixtures are not derivable

    NASA Astrophysics Data System (ADS)

    Alsina, C.; Schweizer, B.

    1988-06-01

    A binary operation on probability distribution functions is derivable from a binary operation on random variables if there exists a two-place function V such that, for any distribution functions F and G, there exist random variables X and Y, defined on a common probability space, such that F and G are the distribution functions of X and Y , respectively, and ( F, G) is the distribution function of V ( X, Y). We show that if ( F, G) = cF + (1 - c) G, 0 < c < 1, then is not derivable; similarly,? (F,G) = sqrt {FG} is not derivable.

  20. The azobenzene derivatives

    NASA Astrophysics Data System (ADS)

    Ionita, Ionica; Radulescu, Cristiana; Poinescu, Aurora Anca; Anghelina, Florina Violeta; Bunghez, Raluca; Ion, Rodica-Mariana

    2015-02-01

    Azobenzene derivatives constitute a group of dyes which have photochromic properties and have been investigated as promising systems for diverse applications in the unconventional optic area, their properties can be moulded with help of light.

  1. Teaching Cournot without Derivatives.

    ERIC Educational Resources Information Center

    Dufwenberg, Martin

    2001-01-01

    Presents a simple technique for teaching the Cournot model to first-year microeconomic students. Involves demonstrating, without the use of derivatives, that out of all rectangles with a common perimeter, the square has the greatest area. (RLH)

  2. Synthesis, Reactions and Evaluation of the Antimicrobial Activity of Some 4-(p-Halophenyl)-4H-naphthopyran, Pyranopyrimidine and Pyranotriazolopyrimidine Derivatives

    PubMed Central

    Abd El-Wahab, Ashraf H. F.

    2012-01-01

    A series of naphthopyran derivatives 3af were prepared. Reaction of 2-amino-4-(p-chlorophenyl)-7-methoxy-4H-naphtho[2,1-b]pyran-3-carbonitrile (3b) with Ac2O afforded two products, 2-acetylamino-7-methoxy-4-(p-chlorophenyl)-4H-naphtho-[2,1-b]pyran-3-carbonitrile (4) and 10,11-dihydro-3-methoxy-9-methyl-12-(p-chloro-phenyl)-12H-naphtho[2,1-b]pyran[2,3-d]pyrimidine-11-one (5) and treatment of 3b with benzoyl chloride gave the pyranopyrimidin-11-one derivative 6. While treatment of 3b with formamide afforded 11-amino-3-methoxy-12-(p-chlorophenyl)-12H-naphtho[2,1-b]pyrano[2,3-d]pyrimidine (7). Reaction of 3b with triethyl orthoformate gave the corresponding 2-ethoxymethyleneamino-7-methoxy-4-(p-chlorophenyl)-4H-naphtho-[2,1-b]pyran-3-carbonitrile (8). Hydrazinolysis of 8 in EtOH at room temperature yielded 10-amino-10,11-dihydro-11-imino-3-methoxy-12-(p-chlorophenyl)-12H-naphtho[2,1-b]pyrano-[2,3-d]pyrimidine (9), while aminolysis of 8 with methylamine or dimethylamine gave the corresponding pyranopyrimidine and N,N-dimethylaminomethylene derivatives 10 and 11. Condensation of 9 with some carboxylic acid derivatives afforded triazolopyrimidine derivatives 1216, while reaction of 9 with benzaldehyde gave 10-benzalamino-10,11-dihydro-11-imino-3-methoxy-12-(p-chlorophenyl)12H-naphtho[2,1-b]pyrano[2,3-d]pyrimidine (17). The structures of the newly synthesized compounds were confirmed by spectral data. The synthesized compounds were also screened for their antimicrobial activity. PMID:24281710

  3. Semisynthetic Derivatives of Epothilones

    NASA Astrophysics Data System (ADS)

    Altmann, Karl-Heinz

    Semisynthetic derivatives of natural products traditionally occupy a prominent space in natural-product-based drug discovery (1, 2). As many biologically active natural products exhibit a high degree of structural complexity (3), the chemical derivatization of material isolated from natural sources often represents the only feasible means (or at least the only economically viable approach) to explore structure-activity-relationships (SAR) and to produce analogs with more favorable pharmacokinetic and pharmacological properties than the natural product lead. Examples of clinically important drugs that are semisynthetic derivatives of natural products exist in virtually all disease areas (1, 2); in the treatment of cancer this includes compounds such as etoposide or teniposide (derived from podophyllotoxin) (4-6), irinotecan and topotecan (derived from camptothecin) (7-9), or docetaxel (derived from 10-deacetylbaccatin III) (10, 11). Even for taxol (11), which is a natural product (12), the sustained supply of sufficient quantities of material for widespread clinical use could only be secured through the development of a semisynthetic production process from another natural product, namely, 10-deacetylbaccatin III (13). In light of these facts, it is not surprising that semisynthesis approaches have also featured prominently in the elucidation of the SAR for epothilones and in the discovery of a number of clinical development candidates.

  4. Open-path Emission Factors Derived from DOAS and FTIR Measurements in the Mexico City Metropolitan Area

    NASA Astrophysics Data System (ADS)

    Flores, E.; Grutter, M.; Galle, B.; Mellqvist, J.; Samuelsson, J.; Knighton, B.; Jobson, B. T.; Volkamer, R.; Molina, L. T.; Molina, M. J.

    2004-12-01

    Mobile sources are responsible for about 50% of VOC (volatile organic compounds) and about 70% of NOx emissions in the Mexico City Metropolitan Area (MCMA). A novel approach has been developed to derive emission factors for mobile sources that are representative of the overall vehicle fleet, using collocated open-path Differential Optical Absorption Spectroscopy (DOAS) and Fourier Transform Infrared (FTIR) spectroscopic measurements. Measurements were recorded at two sites within the MCMA: (1) research-grade DOAS and FTIR systems were operated at the Mexican National Research and Training Center (CENICA) in Iztapalapa, (2) a research grade FTIR was operated at La Merced. In addition, point-sampling with a proton transfer reaction mass spectrometer (PTR-MS) was performed on the same location and the calibration standards for the PTR-MS and the DOAS instruments were cross-calibrated. The DOAS measured speciated aromatic hydrocarbons, including benzene, toluene, m-xylene, p-xylene, ethylbenzene (and mono-substituted alkylbenzenes), benzaldehyde, phenol, and p-cresol. The DOAS detection of aromatic hydrocarbons in the UV/vis spectral range between 250 to 310 nm suffers from the interference of molecular oxygen, and a novel approach is being presented that enables measurement of absolute concentrations of the above species. Further, HONO, NO2, SO2 and HCHO were measured at longer wavelengths. In combination with FTIR measurements of CO, CO2, NO, HCHO, ethylene, ethene, and total alkane, average emission factors for NOx, SO2 and numerous hydrocarbons were derived and scaled with fuel sales data to estimate total emissions of the vehicle fleet in the MCMA. The advantages and limitations of this low-cost emission inventory for mobile sources are decsribed.

  5. Biotechnology and derived products

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Microorganisms able to infect and kill insect pests, metabolites from plants and microorganisms, and transgenic crops are biotechnologically derived products that are being promoted for use to control insect pests in lieu of chemical insecticides. Products based on these technologies effectively co...

  6. Oxygenated Derivatives of Hydrocarbons

    Technology Transfer Automated Retrieval System (TEKTRAN)

    For the book entitled “Insect Hydrocarbons: Biology, Biochemistry and Chemical Ecology”, this chapter presents a comprehensive review of the occurrence, structure and function of oxygenated derivatives of hydrocarbons. The book chapter focuses on the occurrence, structural identification and functi...

  7. 78 FR 32191 - Derivatives

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-05-29

    ... alternatives. \\5\\ 71 FR 5155 (February 2, 2012). C. 1998 IRPS This proposed rule is consistent with a 1998... promulgation of this proposed rule. \\7\\ 76 FR 37030 (June 24, 2011). First, the Board asked if it should... derivatives transactions independently. \\9\\ 77 FR 5416 (Feb. 3, 2012). Question One. The Board asked if...

  8. Comment on the accuracy of thermodynamic data derived from studies of gas phase ion-molecule equilibria by the third law and van't Hoff methods

    NASA Astrophysics Data System (ADS)

    Mason, Rod S.; Anderson, Peter D. J.

    1997-02-01

    Much of the thermodynamic data in the literature, such as proton affinities, derived from studies of gas phase ion-molecule equilibria, is based on the "third law" method. The van't Hoff approach is more rigorous, but it can carry greater uncertainty (S.W. Benson, Thermochemical Kinetics, Wiley, 1976). Comparison is made here between the two methods when there is a probability of interfering reactions, which becomes greater for more complex systems at both low and high temperatures. The extrapolation procedure used in the third law method has the effect of significantly demagnifying the error introduced by an inaccurate measurement of the equilibrium constant, caused by competitive loss of ions or neutrals in other reactions. The point is illustrated by the results from a study of the proton transfer reactions of isomers of protonated fluorobenzaldehyde with both benzaldehyde and mesitylene. Measured equilibrium constants can be in error by a factor of five at 300 K but still give answers accurate to within 4 kJ mol-1 (less than 1 kcal mol-)! Good thermodynamic data can therefore be generated even in systems in which there is significant interference and by techniques in which even the temperature is not well defined.

  9. Insulin-derived amyloidosis

    PubMed Central

    Gupta, Yashdeep; Singla, Gaurav; Singla, Rajiv

    2015-01-01

    Amyloidosis is the term for diseases caused by the extracellular deposition of insoluble polymeric protein fibrils in tissues and organs. Insulin-derived amyloidosis is a rare, yet significant complication of insulin therapy. Insulin-derived amyloidosis at injection site can cause poor glycemic control and increased insulin dose requirements because of the impairment in insulin absorption, which reverse on change of injection site and/or excision of the mass. This entity should be considered and assessed by histopathology and immunohistochemistry, in patients with firm/hard local site reactions, which do not regress after cessation of insulin injection at the affected site. Search strategy: PubMed was searched with terms insulin amyloidosis. Full text of articles available in English was reviewed. Relevant cross references were also reviewed. Last search was made on October 15, 2014. PMID:25593849

  10. Derived enriched uranium market

    SciTech Connect

    Rutkowski, E.

    1996-12-01

    The potential impact on the uranium market of highly enriched uranium from nuclear weapons dismantling in the Russian Federation and the USA is analyzed. Uranium supply, conversion, and enrichment factors are outlined for each country; inventories are also listed. The enrichment component and conversion components are expected to cause little disruption to uranium markets. The uranium component of Russian derived enriched uranium hexafluoride is unresolved; US legislation places constraints on its introduction into the US market.

  11. [Azoles. 18. Sulfonylindazole derivatives].

    PubMed

    Dudzińska-Usarewicz, J; Wrzeciono, U; Frankiewicz, A; Linkowska, E; Köhler, T; Nuhn, P

    1988-09-01

    The nucleophilic substitution of hydrogen to synthesize the sulphonyl indazole derivatives 9-16 is described. The structures of the substitution products are discussed using H-NMR spectra. Chemical structural proof was given by steric hindrance observed in the process of chorination of 9-16. The compounds 3, 4, 7, 8, 14, and 16 are studied to find an inhibition on phospholipase-A2 and lipoxygenase-I. PMID:3149748

  12. Space Derived Air Monitor

    NASA Technical Reports Server (NTRS)

    1983-01-01

    COPAMS, Commonwealth of Pennsylvania Air Monitoring System, derives from technology involved in building unmanned spacecraft. The Nimbus spacecraft carried experimental sensors to measure temperature, pressure, ozone, and water vapor, and instruments for studying solar radiation and telemetry. The process which relayed these findings to Earth formed the basis for COPAMS. The COPAMS system consists of data acquisition units which measure and record pollution level, and sense wind speed and direction, etc. The findings are relayed to a central station where the information is computerized. The system is automatic and supplemented by PAQSS, PA Air Quality Surveillance System.

  13. Alcohol dehydrogenases from Scheffersomyces stipitis involved in the detoxification of aldehyde inhibitors derived from lignocellulosic biomass conversion.

    PubMed

    Ma, Menggen; Wang, Xu; Zhang, Xiaoping; Zhao, Xianxian

    2013-09-01

    Aldehyde inhibitors such as furfural and 5-hydroxymethylfurfural (HMF) are generated from biomass pretreatment. Scheffersomyces stipitis is able to reduce furfural and HMF to less toxic furanmethanol and furan-2,5-dimethanol; however, the enzymes involved in the reductive reaction still remain unknown. In this study, transcription responses of two known and five putative alcohol dehydrogenase genes from S. stipitis were analyzed under furfural and HMF stress conditions. All the seven alcohol dehydrogenase genes were also cloned and overexpressed for their activity analyses. Our results indicate that transcriptions of SsADH4 and SsADH6 were highly induced under furfural and HMF stress conditions, and the proteins encoded by them exhibited NADH- and/or NADPH-dependent activities for furfural and HMF reduction, respectively. For furfural reduction, NADH-dependent activity was also observed in SsAdh1p and NAD(P)H-dependent activities were also observed in SsAdh5p and SsAdh7p. For HMF reduction, NADPH-dependent activities were also observed in SsAdh5p and SsAdh7p. SsAdh4p displayed the highest NADPH-dependent specific activity and catalytic efficiency for reduction of both furfural and HMF among the seven alcohol dehydrogenases. Enzyme activities of all SsADH proteins were more stable under acidic condition. For most SsADH proteins, the optimum temperature for enzyme activities was 30 °C and more than 50 % enzyme activities remained at 60 °C. Reduction activities of formaldehyde, acetaldehyde, isovaleraldehyde, benzaldehyde, and phenylacetaldehyde were also observed in some SsADH proteins. Our results indicate that multiple alcohol dehydrogenases in S. stipitis are involved in the detoxification of aldehyde inhibitors derived from lignocellulosic biomass conversion. PMID:23912116

  14. Certain legal aspects of derivatives.

    PubMed

    Cloney, T J

    1994-01-01

    This article discusses legal characteristics of derivatives that a not-for-profit health care company may use in a conduit financing in which a governmental issuer issues bonds for the benefit of a health care company. This article also presents the Master Agreement promulgated by the International Swaps and Derivatives Association; discusses how to get out of a derivative; discusses the status of a derivative after insolvency of a counterparty; presents disclosure issues relating to documents prepared in connection with an issue of bonds; and describes the treatment of derivatives under commodities regulations. It concludes with a presentation of possible new regulations applying to derivatives. PMID:7614221

  15. Acquiring Knowledge of Derived Nominals and Derived Adjectives in Context

    ERIC Educational Resources Information Center

    Marinellie, Sally A.; Kneile, Lynn A.

    2012-01-01

    Purpose: This research investigated children's ability to acquire semantic and syntactic knowledge of derived nominals and derived adjectives in the context of short passages. The study also investigated the relation of morphological awareness and the ability to acquire knowledge of derived words in context. Method: A total of 106 children in

  16. Acquiring Knowledge of Derived Nominals and Derived Adjectives in Context

    ERIC Educational Resources Information Center

    Marinellie, Sally A.; Kneile, Lynn A.

    2012-01-01

    Purpose: This research investigated children's ability to acquire semantic and syntactic knowledge of derived nominals and derived adjectives in the context of short passages. The study also investigated the relation of morphological awareness and the ability to acquire knowledge of derived words in context. Method: A total of 106 children in…

  17. 6-Bromocholesterol derivatives

    SciTech Connect

    Flanagan, R.J.

    1984-02-07

    Novel 6-bromo derivatives of cholesterol have the formula 3-(R-O-),6-BR,17-((H3C-)2-HC-H2C-H2C-H2C-HC(-CH3)-)-ESTR-5-ENE Such compounds are prepared from the known 6-iodocholesterol by treatment with cuprous bromide. These compounds, labelled with radioisotopes of Br-82 or Br-77, are localized in the adrenal, mammary and ovary tissue of female mammals and in the adrenal or prostate tissue of males when administered to such individuals. This provides a method for imaging adrenal, ovary or prostate tissue which is superior to use of the prior art 6-iodo-cholesterol.

  18. Experts' understanding of partial derivatives using the partial derivative machine

    NASA Astrophysics Data System (ADS)

    Roundy, David; Weber, Eric; Dray, Tevian; Bajracharya, Rabindra R.; Dorko, Allison; Smith, Emily M.; Manogue, Corinne A.

    2015-12-01

    [This paper is part of the Focused Collection on Upper Division Physics Courses.] Partial derivatives are used in a variety of different ways within physics. Thermodynamics, in particular, uses partial derivatives in ways that students often find especially confusing. We are at the beginning of a study of the teaching of partial derivatives, with a goal of better aligning the teaching of multivariable calculus with the needs of students in STEM disciplines. In this paper, we report on an initial study of expert understanding of partial derivatives across three disciplines: physics, engineering, and mathematics. We report on the central research question of how disciplinary experts understand partial derivatives, and how their concept images of partial derivatives differ, with a focus on experimentally measured quantities. Using the partial derivative machine (PDM), we probed expert understanding of partial derivatives in an experimental context without a known functional form. In particular, we investigated which representations were cued by the experts' interactions with the PDM. Whereas the physicists and engineers were quick to use measurements to find a numeric approximation for a derivative, the mathematicians repeatedly returned to speculation as to the functional form; although they were comfortable drawing qualitative conclusions about the system from measurements, they were reluctant to approximate the derivative through measurement. On a theoretical front, we found ways in which existing frameworks for the concept of derivative could be expanded to include numerical approximation.

  19. The Antioxidant Activity of New Coumarin Derivatives

    PubMed Central

    Kadhum, Abdul Amir H.; Al-Amiery, Ahmed A.; Musa, Ahmed Y.; Mohamad, Abu Bakar

    2011-01-01

    The antioxidant activity of two synthesized coumarins namely, N-(4,7-dioxo-2- phenyl-1,3-oxazepin-3(2H,4H,7H)-yl)-2-(2-oxo-2H-chromen-4-yloxy)acetamide 5 and N-(4-oxo-2-phenylthiazolidin-3-yl)-2-(2-oxo-2H-chromen-4-yloxy)acetamide 6 were studied with the DPPH, hydrogen peroxide and nitric oxide radical methods and compared with the known antioxidant ascorbic acid. Compounds 5 and 6 were synthesized in a good yield from the addition reaction of maleic anhydride or mercaptoacetic acid to compound 4, namely N?-benzylidene-2-(2-oxo-2H-chromen-4-yloxy)acetohydrazide. Compound 4 was synthesized by the condensation of compound 3, namely 2-(2-oxo-2H-chromen-4-yloxy) acetohydrazide, with benzaldehyde. Compound 3, however, was synthesized from the addition of hydrazine to compound 2, namely ethyl 2-(2-oxo-2H-chromen-4-yloxy)acetate, which was synthesized from the reaction of ethyl bromoacetate with 4-hydroxycoumarin 1. Structures for the synthesized coumarins 26 are proposed on the basis of spectroscopic evidence. PMID:22016624

  20. Weyl quantization of fractional derivatives

    SciTech Connect

    Tarasov, Vasily E.

    2008-10-15

    The quantum analogs of the derivatives with respect to coordinates q{sub k} and momenta p{sub k} are commutators with operators P{sub k} and Q{sub k}. We consider quantum analogs of fractional Riemann-Liouville and Liouville derivatives. To obtain the quantum analogs of fractional Riemann-Liouville derivatives, which are defined on a finite interval of the real axis, we use a representation of these derivatives for analytic functions. To define a quantum analog of the fractional Liouville derivative, which is defined on the real axis, we can use the representation of the Weyl quantization by the Fourier transformation.

  1. DRS: Derivational Reasoning System

    NASA Technical Reports Server (NTRS)

    Bose, Bhaskar

    1995-01-01

    The high reliability requirements for airborne systems requires fault-tolerant architectures to address failures in the presence of physical faults, and the elimination of design flaws during the specification and validation phase of the design cycle. Although much progress has been made in developing methods to address physical faults, design flaws remain a serious problem. Formal methods provides a mathematical basis for removing design flaws from digital systems. DRS (Derivational Reasoning System) is a formal design tool based on advanced research in mathematical modeling and formal synthesis. The system implements a basic design algebra for synthesizing digital circuit descriptions from high level functional specifications. DRS incorporates an executable specification language, a set of correctness preserving transformations, verification interface, and a logic synthesis interface, making it a powerful tool for realizing hardware from abstract specifications. DRS integrates recent advances in transformational reasoning, automated theorem proving and high-level CAD synthesis systems in order to provide enhanced reliability in designs with reduced time and cost.

  2. Synthesis, photoisomerization properties and thermal bleaching kinetics of pyrazolones containing 3-cyanobenzal.

    PubMed

    Deng, Caiming; Abdurehman, Samat; Liu, Lang; Wu, Dongling; Jia, Dianzeng; Zhou, Rong

    2015-09-01

    Through the design of molecules and the modification of structures, ten novel pyrazolone derivatives containing 3-cyanobenzal have been synthesized. They are 1-phenyl-3-methyl-4-(3-cyanobenzal)-5-hydroxypyrazole thiosemicarbazone (1)/4-methyl-3-thiosemicarbazone (2)/4-ethyl-3-thiosemicarbazone (3)/4-phenyl-3-thiosemicarbazone (4)/4-phenylsemicarbazone (5) and 1,3-diphenyl-4-(3-cyanobenzal)-5-hydroxypyrazole thiosemicarbazone (6)/4-methyl-3-thiosemicarbazone (7)/4-ethyl-3-thiosemicarbazone (8)/4-phenyl-3-thiosemicarbazone (9)/4-phenylsemicarbazone (10), in which seven compounds (1, 2, 3, 6, 7, 8 and 10) have photoisomerization behaviors. Their structures, photoisomerization properties, and first-order kinetics were investigated. The results show that the compounds 2, 3, 7 and 8 exhibit irreversible photoisomerization behaviors, the other three compounds have reversible photoisomerization behaviors under 365nm light irradiation and heat. But only 1,3-diphenyl-4-(3-cyanobenzal)-5-hydroxypyrazole 4-phenylsemicarbazone (10) exhibits good photochromic properties and fatigue resistance. Moreover, effects of various temperatures on the thermal bleaching reaction for 10 and substituent groups on the photochromic phenomenon are discussed. PMID:25909906

  3. Synthesis, photoisomerization properties and thermal bleaching kinetics of pyrazolones containing 3-cyanobenzal

    NASA Astrophysics Data System (ADS)

    Deng, Caiming; Abdurehman, Samat; Liu, Lang; Wu, Dongling; Jia, Dianzeng; Zhou, Rong

    2015-09-01

    Through the design of molecules and the modification of structures, ten novel pyrazolone derivatives containing 3-cyanobenzal have been synthesized. They are 1-phenyl-3-methyl-4-(3-cyanobenzal)-5-hydroxypyrazole thiosemicarbazone (1)/4-methyl-3-thiosemicarbazone (2)/4-ethyl-3-thiosemicarbazone (3)/4-phenyl-3-thiosemicarbazone (4)/4-phenylsemicarbazone (5) and 1,3-diphenyl-4-(3-cyanobenzal)-5-hydroxypyrazole thiosemicarbazone (6)/4-methyl-3-thiosemicarbazone (7)/4-ethyl-3-thiosemicarbazone (8)/4-phenyl-3-thiosemicarbazone (9)/4-phenylsemicarbazone (10), in which seven compounds (1, 2, 3, 6, 7, 8 and 10) have photoisomerization behaviors. Their structures, photoisomerization properties, and first-order kinetics were investigated. The results show that the compounds 2, 3, 7 and 8 exhibit irreversible photoisomerization behaviors, the other three compounds have reversible photoisomerization behaviors under 365 nm light irradiation and heat. But only 1,3-diphenyl-4-(3-cyanobenzal)-5-hydroxypyrazole 4-phenylsemicarbazone (10) exhibits good photochromic properties and fatigue resistance. Moreover, effects of various temperatures on the thermal bleaching reaction for 10 and substituent groups on the photochromic phenomenon are discussed.

  4. Synthesis of some pyridone derivatives.

    PubMed

    Dawood, N T; Abdel-Gawad, S M; Soliman, F M

    2001-01-01

    Chlorination of 6-aryl-3-cyano-2-pyridone-4-carboxylic acid (1) afforded the corresponding acid chloride (2) and the 2-chloro derivative (3). Esterification of (2) gave the corresponding esters (4a; b). Hydrazinolysis of (4a) afforded the respective pyridazinone derivative (5). Treatment of 6-aryl-2-chloro-3-cyano-4-pyridine carboxylic acid (3) with acetyl hydrazine, gave the triazinopyridine derivative (6), while treatment of 3 with sodium azide in DMF afforded the tetrazinopyridine derivative (7). Treatment of the N-acetyl derivative (1b) with thiosemicarbazide and/or hydroxylamine hydrochloride, yielded the correspoding semicarbazone and oxine derivatives (8) and (10), respectively. The reaction of 6-aryl-3-cyano-1,2-dihydro-2-thioxo-4-pyridinecarboxylic acid (1c) with ethylchloro acetate and/or thiourea yielded the mercapto ester derivative (11) and the corresponding pyrido [2,3-d] pyrimidine thione derivative (12). Condensation reaction of (1d) with anthranilic acid, afforded the quinazolone derivative (11). The reactivity of 11 towards hydrazine hydrate was investigated. The structural assignment of the new derivatives were based on IR, 1H NMR and mass data. Some of the new compounds were screened, in vitro, for antimicrobial activity and the results were encouraging. PMID:11486604

  5. Coordination of Fe(III), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II), Pd(II) and Pt(II) with 2,5-hexanedione bis(thiosemicarbazone), HBTS: Crystal structure of cis-[Pd(HBTS)]Cl2 and 1-(2,5-dimethyl-1H-pyrrol-yl)-thiourea

    NASA Astrophysics Data System (ADS)

    Jeragh, Bakir; El-Asmy, Ahmed A.

    2014-09-01

    Metal complexes of Fe3+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Hg2+, Pd2+ or Pt2+ with 2,5-hexanedione bis(thiosemicarbazone), HBTS; have been prepared and spectroscopically investigated. The empirical formulae of the complexes were suggested based on the elemental analysis. Single crystal of Pd(II) has been solved to be cis-form of square-planar geometry by the X-ray crystallography. 1H and 13C NMR spectra have been recorded for HBTS, Zn(II), Cd(II), Hg(II), Pd(II) and Pt(II) complexes, in DMSO-d6, showing the mode of chelation. The ligand acts as a neutral or a binegative tetradentate (N2S2) or neutral bidentate on the basis of FT-IR. The magnetic moments and electronic spectra provide information about the geometry of the complexes which supported by calculating the ligand field parameters for the Co(II) and Fe(III) complexes. The Ni(II) complex has subnormal magnetic moment (0.71 BM) indicative of a mixed stereochemistry of square-planar and tetrahedral structure. [Cu(HBTS-2H)] measured 0.93 BM indicating high interaction between the copper centers. The ligand may be ordered at the top of the spectrochemical series which giving high ligand field splitting energy (10Dq = 17,900 cm-1 for Co2+ complex). The mass spectra of some complexes proved their stable chemical formulae while the TGA depicts the degradation steps and the final residue. In evaporating the mother liquor during the preparation of HBTS, new compound is obtained naming 1-(2,5-dimethyl-1H-pyrrol-yl)thiourea and its crystal was solved.

  6. Synthesis and radical scavenger properties of novel spirochromenes derived from steroid sapogenins.

    PubMed

    Ramos-Enrquez, Manuel A; Medina-Campos, Omar N; Pedraza-Chaverri, Jos; Iglesias-Arteaga, Martn A

    2015-06-01

    Tandem aldol condensation between steroid sapogenins and hydroxylated benzaldehydes afforded steroidal spirochromenes. Compounds that bear a phenolic hydroxyl group at position C-6', obtained by a reaction with 2,5-dihydroxybenzaldehyde, showed approximately 80% of maximal radical scavenging activity in the 1,1-diphenyl-2-picrylhydrazyl radical (DPPH) assay at 288 nM. In contrast, the starting steroid sapogenins and the spirochromenes without a phenolic group in the side chain proved to be inactive. PMID:25824324

  7. Synthesis of 2-carbethoxybenzofuran derivatives

    SciTech Connect

    Prewysz-Kwinto, A.

    1987-12-01

    A mixture of 3-formyl and 3-acetoxymethyl derivatives is formed in the oxidation of 2-carbethoxy-3-methyl-7-ethylbenzofuran with selenium dioxide. Reduction with lithium aluminum hydride gives 2,3-dihydroxymethyl derivatives, which are converted to 2,3-diformyl derivatives by successive oxidation. A number of derivatives of 3-methyl-7-ethylbenzofurancarboxylic acid were obtained. The PMR spectra of solutions of the compounds in CDCl/sub 3/ were recorded with a Tesla B-487 spectrometer (80 Hz) with hexamethyldisiloxane (HMDS) as the internal standard. The IR spectra of KBr pellets of the compounds were obtained with a UR-10 spectrometer.

  8. Biomolecule derived nanostructured arrays

    NASA Astrophysics Data System (ADS)

    Yuan, Zhen

    During the last decade, intensive research have been reported on biomimetic approaches towards achieving mono-dispersed nanoparticles, and building self-assembled system out of those (organizing nanoparticles). However the development of this research avenue is being hindered by the limited knowledge and very few practical, efficient, cost-effective approaches for implementation of the bio-derived arrays into engineering practice. The objective of this work is to biomimeticaly form nanocomposite materials using a simple, rapid, inexpensive, scalable approach, which is general enough and not limited to colloidal particle self-assembly. Throughout the studies, we have developed a universally applicable process, which is to fabricate macro-biomolecular arrays on solid substrates based on the convective self-assembly of colloidal particles. We have demonstrated that protein (ferritin) and virus (phage) arrays were directly deposited onto solid substrates such as glass, silicon wafer, and gold substrate in closed or near closed-packed order. The arrays were further incorporated into a more robust silica matrix, in such that strengthens the thermal stability and provides porous accessibility. After treatment in controlled pyrolysis, the organic protein shell was removed, left mono-dispersed iron-oxide nanoparticles intact on the substrate or in the silica matrix. Both iron-oxide nanoparticles arrays with or without silica matrix have been further characterized to possess superferromagnetic properties at low temperature (15 K), same as that in bulk material. Initial work on protein patterning, through combining either lithography based top-down or bottom-up techniques with our novel deposition approach, was presented as well. Thin film deposition of mesoporous materials using convective self-assembly is another main part in this work. Both silica and carbon mesoporous thin films were successfully formed using the convective self-assembly horizontal-coating approach. We have shown that ultra thin mesoporous film (less than 100 nm) could be obtained through increasing the coating speed with the solution concentration remained same. Combining with lithographically patterned surface, the mesoporous thin films will be well suited for applications for bio-sensing, separations and etc. Studies were also carried out on the transport of fluid and electric current in fluidic channels with size in nanometer range; particular attention was paid on the effect of the electrolyte valence. At these dimensions new physical phenomena begin to occur because the electric double layers formed at the channel walls become comparable to the channel width and the overall wall surface to channel volume ratio increases. Numerical analysis predicts that the electrokinetic transport phenomena differ from multivalent ions to monovalent ions in the nanochannel when double layer overlap is large. This dependence affects the transport of current, fluid and dissolved analytes in a fluidic channel. The valence of the dissolved counterions determines the electric current and fluid flow in a nanochannel by shaping the electrostatic potential distribution. Our calculation shows that in absence of strong adsorption at the wall, divalent counterions lead to greater current and fluid flow than monovalent electrolyte for the same overall ionic strength. The results also indicate that control over the transport processes in fluidic nanochannels can be accomplished through properly selecting and combining electrolytes.

  9. What is a fractional derivative?

    NASA Astrophysics Data System (ADS)

    Ortigueira, Manuel D.; Tenreiro Machado, J. A.

    2015-07-01

    This paper discusses the concepts underlying the formulation of operators capable of being interpreted as fractional derivatives or fractional integrals. Two criteria for required by a fractional operator are formulated. The Grnwald-Letnikov, Riemann-Liouville and Caputo fractional derivatives and the Riesz potential are accessed in the light of the proposed criteria. A Leibniz rule is also obtained for the Riesz potential.

  10. Sodium sulphomethyl derivatives of polymyxins

    PubMed Central

    Barnett, Margaret; Bushby, S. R. M.; Wilkinson, S.

    1964-01-01

    Variations in the treatment of polymyxin B and polymyxin E (colistin) with formaldehyde and sodium bisulphite produce sulphomethyl derivatives which differ quantitatively in acute toxicity and in antibacterial activities in vitro and in vivo. The acute intravenous LD50 values of some sixty samples of these derivatives range from six- to more than eighty-fold those of the parent antibiotics; the in vitro antibacterial activities range from 2 to 12% and the in vivo activities from 20 to 50% of those of the parent antibiotics, with the most toxic derivatives showing the highest activities. When short and prolonged incubation methods are used, assays of the derivatives in solutions of different ages and of blood collected from man and dog after intramuscular injection, show that the antibacterial activities of these sulphomethyl derivatives depend on reversion to the unsubstituted form, and that the differences in the activities are due to variations in stability. These conclusions are supported by comparison of these sulphomethyl derivatives with stable acetyl derivatives. The lower in vivo activity is due, at least partly, to the high renal excretion of the substituted form. Electrophoresis shows that the derivatives are composite, the components corresponding to mono- to pentasulphomethyl polymyxin. Pain at the injection site is the most troublesome side-effect of polymyxin therapy, and this is avoided with these derivatives. In rats injected with quantities some twenty-times the usual human dose, the derivatives cause transitory decrease in urinary output and transitory proteinuria. After intramuscular injection of these derivatives into dogs, no antibiotic is detectable in the cerebrospinal fluid and concentrations present in the bile are not significantly different from those after injection of the parent antibiotic. When injected intracisternally into these animals, derivatives are less toxic than the parent compounds. These studies show that acute intravenous toxicity is a useful index of therapeutic efficiency and that derivatives with intravenous LD50 values of about 100 mg/kg are the most satisfactory ones. Because activity depends on reversion to the parent antibiotic, the use of these derivatives for topical application is contraindicated. PMID:14256814

  11. Distinct mechanisms of cell-kill by triapine and its terminally dimethylated derivative Dp44mT due to a loss or gain of activity of their copper(II) complexes.

    PubMed

    Ishiguro, Kimiko; Lin, Z Ping; Penketh, Philip G; Shyam, Krishnamurthy; Zhu, Rui; Baumann, Raymond P; Zhu, Yong-Lian; Sartorelli, Alan C; Rutherford, Thomas J; Ratner, Elena S

    2014-10-01

    Triapine, currently being evaluated as an antitumor agent in phase II clinical trials, and its terminally dimethylated derivative Dp44mT share the ?-pyridyl thiosemicarbazone backbone that functions as ligands for transition metal ions. Yet, Dp44mT is approximately 100-fold more potent than triapine in cytotoxicity assays. The aims of this study were to elucidate the mechanisms underlying their potency disparity and to determine their kinetics of cell-kill in culture to aid in the formulation of their clinical dosing schedules. The addition of Cu(2+) inactivated triapine in a 1:1 stoichiometric fashion, while it potentiated the cytotoxicity of Dp44mT. Clonogenic assays after finite-time drug-exposure revealed that triapine produced cell-kill in two phases, one completed within 20 min that caused limited cell-kill, and the other occurring after 16 h of exposure that produced extensive cell-kill. The ribonucleotide reductase inhibitor triapine at 0.4 ?M caused immediate complete arrest of DNA synthesis, whereas Dp44mT at this concentration did not appreciably inhibit DNA synthesis. The inhibition of DNA synthesis by triapine was reversible upon its removal from the medium. Cell death after 16 h exposure to triapine paralleled the appearance of phospho-(?)H2AX, a marker of DNA double-strand breaks induced by collapse of DNA replication forks after prolonged replication arrest. In contrast to triapine, Dp44mT produced robust cell-kill within 1h in a concentration-dependent manner. The short-term action of both agents was prevented by thiols, indicative of the involvement of reactive oxygen species. The time dependency in the production of cell-kill by triapine should be considered in treatment regimens. PMID:25130544

  12. Elevation Derivatives for National Applications

    USGS Publications Warehouse

    U.S. Geological Survey

    2005-01-01

    The Elevation Derivatives for National Applications (EDNA) project is a multi-agency effort to develop standard topographically derived layers for use in hydrologic and environmental modeling. The EDNA takes advantage of the seamless and filtered characteristics for the National Elevation Dataset (NED) to create a hydrologically conditioned Digital Elevation Model (DEM) useful for modeling applications. The goals of the project are to create a hydrologically conditioned DEM and systematically extract a set of standard derivatives that can be used to facilitate data integration with other U.S. Geological Survey (USGS) framework data sets such as the National Hydrography Dataset (NHD) and the Watershed Boundaries Dataset (WBD).

  13. Quinazoline derivatives: synthesis and bioactivities

    PubMed Central

    2013-01-01

    Owing to the significant biological activities, quinazoline derivatives have drawn more and more attention in the synthesis and bioactivities research. This review summarizes the recent advances in the synthesis and biological activities investigations of quinazoline derivatives. According to the main method the authors adopted in their research design, those synthetic methods were divided into five main classifications, including Aza-reaction, Microwave-assisted reaction, Metal-mediated reaction, Ultrasound-promoted reaction and Phase-transfer catalysis reaction. The biological activities of the synthesized quinazoline derivatives also are discussed. PMID:23731671

  14. MCR Synthesis of Praziquantel Derivatives

    PubMed Central

    Liu, Haixia; William, Samia; Herdtweck, Eberhardt; Botros, Sanaa; Dömling, Alexander

    2013-01-01

    Schistosomiasis, a high volume neglected tropical disease affecting more than 200 million people worldwide, can only be effectively treated by the tetrahydroisoquinoline drug praziquantel (PZQ). Herein, we describe an efficient approach to access PZQ derivatives by the Ugi 4-component reaction followed by the Pictet-Spengler reaction in a two-step, one-pot procedure. 30 Novel PZQ derivatives are described based on the Ugi 4-component reaction and an X-ray structure of a novel derivative revealing different conformation compared with PZQ is discussed. Several analogues comparable in activity to the drug PZQ have been identified based on an in vitro Schistosoma mansoni worm viability assay. PMID:22151001

  15. Complex higher order derivative theories

    SciTech Connect

    Margalli, Carlos A.; Vergara, J. David

    2012-08-24

    In this work is considered a complex scalar field theory with higher order derivative terms and interactions. A procedure is developed to quantize consistently this system avoiding the presence of negative norm states. In order to achieve this goal the original real scalar high order field theory is extended to a complex space attaching a complex total derivative to the theory. Next, by imposing reality conditions the complex theory is mapped to a pair of interacting real scalar field theories without the presence of higher derivative terms.

  16. Synthesis of some 1,8-dioxoacridine carboxylic acid derivatives and the determination of their ionization constants in ethanol-water mixtures

    NASA Astrophysics Data System (ADS)

    Saygılı, Rukiye; Ulus, Ramazan; Yeşildağ, İbrahim; Kübra İnal, E.; Kaya, Muharrem; Murat Kalfa, O.; Zeybek, Bülent

    2015-03-01

    Four novel compounds of 1,8-dioxoacridine carboxylic acid derivatives (4-(3,3,6,6-tetramethyl-1,8-dioxo-9-phenyl-1,2,3,4,5,6,7,8-octahydroacridin-10(9H)-yl)benzoic acid, 4-(9-(4-cyanophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8-octahydroacridin-10(9H)-yl)benzoic acid, 4-(9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8-octahydroacridin-10(9H)-yl)benzoic acid, 4-(9-(2,4-dichlorophenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8-octahydroacridin-10(9H)-yl)benzoic acid) were prepared by the reaction of the 4-substitute benzaldehyde (hydrogen, hydroxyl, cyano, and 2,4-dichloro), 4-aminobenzoic acid, and 5,5-dimethylcyclohexane-1,3-dione in the presence of p-dodecylbenzenesulfonic acid. They were characterized by using FT-IR, 1H-NMR, 13C-NMR, GC-MS spectroscopic techniques. The stoichiometric ionization constants of these compounds were determined in ethanol-water mixtures of 50%, 60% and 70% ethanol (v/v) by potentiometric titration method and the ionization constants were calculated with three different ways. The effects of solvent composition and substituent groups on ionization constants of 1,8-dioxoacridine carboxylic acids were also discussed.

  17. DALI: Derivative Approximation for LIkelihoods

    NASA Astrophysics Data System (ADS)

    Sellentin, Elena

    2015-07-01

    DALI (Derivative Approximation for LIkelihoods) is a fast approximation of non-Gaussian likelihoods. It extends the Fisher Matrix in a straightforward way and allows for a wider range of posterior shapes. The code is written in C/C++.

  18. Fullerene Derivatives for Medical Applications

    NASA Astrophysics Data System (ADS)

    Hirsch, Andreas

    2005-09-01

    Water-soluble fullerene derivatives have a potential for a variety of medical applications. This is due to the unique structural-, electronic and chemical properties of the fullerene core. The biological properties of suitably functionalized fullerenes range from enzyme inhibition/receptor binding, anticancer and antiviral activity, cell signalling, DNA- and genomic applications, photodynamic activation and most importantly antioxidant properties. This review focusses on the anti-HIV and antioxidant properties of a couple of water soluble fullerene derivatives.

  19. Drugs derived from phage display

    PubMed Central

    Nixon, Andrew E; Sexton, Daniel J; Ladner, Robert C

    2014-01-01

    Phage display, one of todays fundamental drug discovery technologies, allows identification of a broad range of biological drugs, including peptides, antibodies and other proteins, with the ability to tailor critical characteristics such as potency, specificity and cross-species binding. Further, unlike in vivo technologies, generating phage display-derived antibodies is not restricted by immunological tolerance. Although more than 20 phage display-derived antibody and peptides are currently in late-stage clinical trials or approved, there is little literature addressing the specific challenges and successes in the clinical development of phage-derived drugs. This review uses case studies, from candidate identification through clinical development, to illustrate the utility of phage display as a drug discovery tool, and offers a perspective for future developments of phage display technology. PMID:24262785

  20. Sol-gel derived sorbents

    DOEpatents

    Sigman, Michael E.; Dindal, Amy B.

    2003-11-11

    Described is a method for producing copolymerized sol-gel derived sorbent particles for the production of copolymerized sol-gel derived sorbent material. The method for producing copolymerized sol-gel derived sorbent particles comprises adding a basic solution to an aqueous metal alkoxide mixture for a pH.ltoreq.8 to hydrolyze the metal alkoxides. Then, allowing the mixture to react at room temperature for a precalculated period of time for the mixture to undergo an increased in viscosity to obtain a desired pore size and surface area. The copolymerized mixture is then added to an immiscible, nonpolar solvent that has been heated to a sufficient temperature wherein the copolymerized mixture forms a solid upon the addition. The solid is recovered from the mixture, and is ready for use in an active sampling trap or activated for use in a passive sampling trap.

  1. Magnetic cellulose-derivative structures

    DOEpatents

    Walsh, M.A.; Morris, R.S.

    1986-09-16

    Structures to serve as selective magnetic sorbents are formed by dissolving a cellulose derivative such as cellulose triacetate in a solvent containing magnetic particles. The resulting solution is sprayed as a fine mist into a chamber containing a liquid coagulant such as n-hexane in which the cellulose derivative is insoluble but in which the coagulant is soluble or miscible. On contact with the coagulant, the mist forms free-flowing porous magnetic microspheric structures. These structures act as containers for the ion-selective or organic-selective sorption agent of choice. Some sorption agents can be incorporated during the manufacture of the structure. 3 figs.

  2. Synthesis of 2-phosphaadamantane derivatives

    SciTech Connect

    Zemlyanoi, V.N.; Aleksandrov, A.M.; Kukhar', V.P.

    1986-05-20

    The authors describe the synthesis and properties of 2-phosphadamantane derivatives. For the synthesis of 2-phosphaadamantane derivatives they decided to use the methodology of the synthesis of 2-thiaadamantane. The IR spectra were determined on CHCl/sub 3/ solutions with a Specord 711R spectrometer, the PMR spectra were determined on Tesla BS-467 (60 MHz) and Bruker WP-200 (200 MHz) spectrometers, external standard hexamethyldisiloxane, the /sup 31/P NMR spectra were determined on Tesla BS-487 C (30 MHz) and Bruker WP-200 (81 MHz) spectrometers, external standard 85% phosphoric acid, and the mass spectra were determined on an MS-1302 spectrometer.

  3. Magnetic cellulose-derivative structures

    DOEpatents

    Walsh, Myles A. (Falmouth, MA); Morris, Robert S. (Fairhaven, MA)

    1986-09-16

    Structures to serve as selective magnetic sorbents are formed by dissolving a cellulose derivative such as cellulose triacetate in a solvent containing magnetic particles. The resulting solution is sprayed as a fine mist into a chamber containing a liquid coagulant such as n-hexane in which the cellulose derivative is insoluble but in which the coagulant is soluble or miscible. On contact with the coagulant, the mist forms free-flowing porous magnetic microspheric structures. These structures act as containers for the ion-selective or organic-selective sorption agent of choice. Some sorbtion agents can be incorporated during the manufacture of the structure.

  4. Fractional Derivatives in Dengue Epidemics

    NASA Astrophysics Data System (ADS)

    Pooseh, Shakoor; Rodrigues, Helena Sofia; Torres, Delfim F. M.

    2011-09-01

    We introduce the use of fractional calculus, i.e., the use of integrals and derivatives of non-integer (arbitrary) order, in epidemiology. The proposed approach is illustrated with an outbreak of dengue disease, which is motivated by the first dengue epidemic ever recorded in the Cape Verde islands off the coast of west Africa, in 2009. Numerical simulations show that in some cases the fractional models fit better the reality when compared with the standard differential models. The classical results are obtained as particular cases by considering the order of the derivatives to take an integer value.

  5. Empirically derived injury prevention rules.

    PubMed Central

    Peterson, L; Schick, B

    1993-01-01

    This study describes a set of empirically derived safety rules that if followed, would have prevented the occurrence of minor injuries. Epidemiologists have criticized behavioral interventions as increasing "safe" behavior but failing to demonstrate a decrease in injury. The present study documents retrospectively the link between safe behavior and injury. It demonstrates that these empirically derived rules are very similar to rules for the prevention of serious injury. The study also shows that these rules are not widely accepted and implemented by parents. Suggestions for future research in this area are advanced. PMID:8307829

  6. Derivations of Some Trigonometric Relations

    ERIC Educational Resources Information Center

    Hatfield, Steven H.

    1976-01-01

    The method involving properties of complex numbers and polar coordinates is used in deriving the formulas for the sine of the sum of two angles, the tangent of the difference of two angles, and the sine of the double angle. (DT)

  7. Informational derivation of quantum theory

    SciTech Connect

    Chiribella, Giulio; D'Ariano, Giacomo Mauro; Perinotti, Paolo

    2011-07-15

    We derive quantum theory from purely informational principles. Five elementary axioms - causality, perfect distinguishability, ideal compression, local distinguishability, and pure conditioning - define a broad class of theories of information processing that can be regarded as standard. One postulate - purification - singles out quantum theory within this class.

  8. Derivation of aerodynamic kernel functions

    NASA Technical Reports Server (NTRS)

    Dowell, E. H.; Ventres, C. S.

    1973-01-01

    The method of Fourier transforms is used to determine the kernel function which relates the pressure on a lifting surface to the prescribed downwash within the framework of Dowell's (1971) shear flow model. This model is intended to improve upon the potential flow aerodynamic model by allowing for the aerodynamic boundary layer effects neglected in the potential flow model. For simplicity, incompressible, steady flow is considered. The proposed method is illustrated by deriving known results from potential flow theory.

  9. Position Estimation Using Image Derivative

    NASA Technical Reports Server (NTRS)

    Mortari, Daniele; deDilectis, Francesco; Zanetti, Renato

    2015-01-01

    This paper describes an image processing algorithm to process Moon and/or Earth images. The theory presented is based on the fact that Moon hard edge points are characterized by the highest values of the image derivative. Outliers are eliminated by two sequential filters. Moon center and radius are then estimated by nonlinear least-squares using circular sigmoid functions. The proposed image processing has been applied and validated using real and synthetic Moon images.

  10. 5-methylcytosine and its derivatives.

    PubMed

    Yuan, Bi-Feng

    2014-01-01

    Epigenetics has undergone an explosion in the past decade. DNA methylation, consisting of the addition of a methyl group at the fifth position of cytosine (5-methylcytosine, 5-mC) in a CpG dinucleotide, is a well-recognized epigenetic mark with important functions in cellular development and pathogenesis. Numerous studies have focused on the characterization of DNA methylation marks associated with disease development as they may serve as useful biomarkers for diagnosis, prognosis, and prediction of response to therapy. Recently, novel cytosine modifications with potential regulatory roles such as 5-hydroxymethylcytosine (5-hmC), 5-formylcytosine (5-foC), and 5-carboxylcytosine (5-caC) have been discovered. Study of the functions of 5-mC and its oxidation derivatives promotes the understanding of the mechanism underlying association of epigenetic modifications with disease biology. In this respect, much has been accomplished in the development of methods for the discovery, detection, and location analysis of 5-mC and its oxidation derivatives. In this review, we focus on the recent advances for the global detection and location study of 5-mC and its oxidation derivatives 5-hmC, 5-foC, and 5-caC. PMID:25735861

  11. Newton's hypothetical orbits independently derived.

    NASA Astrophysics Data System (ADS)

    Kenyon, K. E.

    The mathematical results of four hypothetical orbital problems from the Principia are confirmed by an independent physical method. Each orbital problem that Newton posed and solved is characterized as follows. Given the shape of the orbit and the position of the force center, find the functional form of the central attractive force that will keep a body moving around the orbit. None of Newton's hypothetical orbital problems has so far found any apparent practical application, whereas the Kepler problem, also solved by Newton in the Principia, is of great importance to physics. The Kepler problem too can be derived easily by the present method. Newton used primarily geometrical constructions and logical deductions to arrive at his force functions. In contrast to this, the present (inverse) approach is based on a force balance: as a body moves along a curved path the outward centrifugal force always balances the component of the inward attractive force that is perpendicular to the orbit. Taking the functional form for the central force derived by Newton and inserting it into the force balance, the orbital shape can be derived by solving an ordinary second-order differential equation-the forced harmonic oscillator equation. Two of Newton's four force functions examined in this way lead to (different) fully nonlinear differential equations, which, surprisingly, can both be solved analytically and in closed form by means of the elementary functions that describe the shapes of the orbits.

  12. 12 CFR 563.172 - Financial derivatives.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 12 Banks and Banking 5 2010-01-01 2010-01-01 false Financial derivatives. 563.172 Section 563.172...-OPERATIONS Financial Management Policies § 563.172 Financial derivatives. (a) What is a financial derivative? A financial derivative is a financial contract whose value depends on the value of one or...

  13. 12 CFR 563.172 - Financial derivatives.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 12 Banks and Banking 6 2013-01-01 2012-01-01 true Financial derivatives. 563.172 Section 563.172...-OPERATIONS Financial Management Policies 563.172 Financial derivatives. (a) What is a financial derivative? A financial derivative is a financial contract whose value depends on the value of one or...

  14. 12 CFR 563.172 - Financial derivatives.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 6 2012-01-01 2012-01-01 false Financial derivatives. 563.172 Section 563.172 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY SAVINGS ASSOCIATIONS-OPERATIONS Financial Management Policies 563.172 Financial derivatives. (a) What is a financial derivative? A financial derivative is a...

  15. Electron localization in polyaniline derivatives

    SciTech Connect

    Wang, Z.H.; Javadi, H.H.S. ); Ray, A.; MacDiarmid, A.G. ); Epstein, A.J. Department of Chemistry, The Ohio State University, Columbus, OH )

    1990-09-15

    Electron localization in the methyl-ring-substituted derivative of polyaniline (PAN), poly({ital o}-toluidine) (POT), has been investigated by transport and magnetic measurements. The HCl salt of POT shows greater electron localization than that of PAN due to decreased interchain diffusion rate caused by increased interchain separation and decreased interchain coherence. Each of these is attributed to the addition of one CH{sub 3} to each C{sub 5} ring. The general implications for control of dimensionality and conductivity are discussed.

  16. Stable Hemiaminals: 2-Aminopyrimidine Derivatives.

    PubMed

    Kwiecie?, Anna; Ciunik, Zbigniew

    2015-01-01

    Stable hemiaminals can be obtained in the one-pot reaction between 2-aminopyrimidine and nitrobenzaldehyde derivatives. Ten new hemiaminals have been obtained, six of them in crystal state. The molecular stability of these intermediates results from the presence of both electron-withdrawing nitro groups as substituents on the phenyl ring and pyrimidine ring, so no further stabilisation by intramolecular interaction is required. Hemiaminal molecules possess a tetrahedral carbon atom constituting a stereogenic centre. As the result of crystallisation in centrosymmetric space groups both enantiomers are present in the crystal structure. PMID:26258772

  17. Iron and iron derived radicals

    SciTech Connect

    Borg, D.C.; Schaich, K.M.

    1987-04-01

    We have discussed some reactions of iron and iron-derived oxygen radicals that may be important in the production or treatment of tissue injury. Our conclusions challenge, to some extent, the usual lines of thought in this field of research. Insofar as they are born out by subsequent developments, the lessons they teach are two: Think fastexclamation Think smallexclamation In other words, think of the many fast reactions that can rapidly alter the production and fate of highly reactive intermediates, and when considering the impact of competitive reactions on such species, think how they affect the microenvironment (on the molecular scale) ''seen'' by each reactive molecule. 21 refs., 3 figs., 1 tab.

  18. Asymptotic vacua with higher derivatives

    NASA Astrophysics Data System (ADS)

    Cotsakis, Spiros; Kadry, Seifedine; Kolionis, Georgios; Tsokaros, Antonios

    2016-04-01

    We study limits of vacuum, isotropic universes in the full, effective, four-dimensional theory with higher derivatives. We show that all flat vacua as well as general curved ones are globally attracted by the standard, square root scaling solution at early times. Open vacua asymptote to horizon-free, Milne states in both directions while closed universes exhibit more complex logarithmic singularities, starting from initial data sets of a possibly smaller dimension. We also discuss the relation of our results to the asymptotic stability of the passage through the singularity in ekpyrotic and cyclic cosmologies.

  19. Binder enhanced refuse derived fuel

    DOEpatents

    Daugherty, Kenneth E. (Lewisville, TX); Venables, Barney J. (Denton, TX); Ohlsson, Oscar O. (Naperville, IL)

    1996-01-01

    A refuse derived fuel (RDF) pellet having about 11% or more particulate calcium hydroxide which is utilized in a combustionable mixture. The pellets are used in a particulate fuel bring a mixture of 10% or more, on a heat equivalent basis, of the RDF pellet which contains calcium hydroxide as a binder, with 50% or more, on a heat equivalent basis, of a sulphur containing coal. Combustion of the mixture is effective to produce an effluent gas from the combustion zone having a reduced SO.sub.2 and polycyclic aromatic hydrocarbon content of effluent gas from similar combustion materials not containing the calcium hydroxide.

  20. Fourth order spatial derivative gravity

    SciTech Connect

    Bemfica, F. S.; Gomes, M.

    2011-10-15

    In this work, we study a modified theory of gravity that contains up to fourth order spatial derivatives as a model for the Horava-Lifshitz gravity. The propagator is evaluated and, as a result, one extra pole is obtained, corresponding to a spin-2 nonrelativistic massless particle, an extra term which jeopardizes renormalizability, besides the unexpected general relativity unmodified propagator. Then unitarity is proved at the tree level, where the general relativity pole has been shown to have no dynamics, remaining only the 2 degrees of freedom of the new pole. Next, the nonrelativistic effective potential is determined from a scattering process of two identical massive gravitationally interacting bosons. In this limit, Newton's potential is obtained, together with a Darwin-like term that comes from the extra nonpole term in the propagator. Regarding renormalizability, this extra term may be harmful by power counting, but it can be eliminated by adjusting the free parameters of the model. This adjustment is in accord with the detailed balance condition suggested in the literature and shows that the way in which extra spatial derivative terms are added is of fundamental importance.

  1. Deriving Laws from Ordering Relations

    NASA Technical Reports Server (NTRS)

    Knuth, Kevin H.

    2004-01-01

    The effect of Richard T. Cox's contribution to probability theory was to generalize Boolean implication among logical statements to degrees of implication, which are manipulated using rules derived from consistency with Boolean algebra. These rules are known as the sum rule, the product rule and Bayes Theorem, and the measure resulting from this generalization is probability. In this paper, I will describe how Cox s technique can be further generalized to include other algebras and hence other problems in science and mathematics. The result is a methodology that can be used to generalize an algebra to a calculus by relying on consistency with order theory to derive the laws of the calculus. My goals are to clear up the mysteries as to why the same basic structure found in probability theory appears in other contexts, to better understand the foundations of probability theory, and to extend these ideas to other areas by developing new mathematics and new physics. The relevance of this methodology will be demonstrated using examples from probability theory, number theory, geometry, information theory, and quantum mechanics.

  2. Silsesquioxane-derived ceramic fibres

    NASA Technical Reports Server (NTRS)

    Hurwitz, F. I.; Farmer, S. C.; Terepka, F. M.; Leonhardt, T. A.

    1991-01-01

    Fibers formed from blends of silsesquioxane polymers were characterized to study the pyrolytic conversion of these precursors to ceramics. The morphology of fibers pyrolyzed to 1400 C revealed primarily amorphous glasses whose conversion to beta-SiC is a function of both blend composition and pyrolysis conditions. Formation of beta-SiC crystallites within the glassy phase is favored by higher than stoichiometric C/Si ratios, while carbothermal reduction of Si-O bonds to form SiC with loss of SiO and CO occurs at higher methyl/phenylpropyl silsesquioxane (lower C/Si) ratios. As the carbothermal reduction is assumed to be diffusion controlled, the fibers can serve as model systems to gain understanding of the silsesquioxane pyrolysis behavior, and therefore are useful in the development of polysilsesquioxane-derived ceramic matrices and coatings as well.

  3. Botanical derivatives for the prostate.

    PubMed

    Cristoni, A; Di Pierro, F; Bombardelli, E

    2000-08-01

    The prostate, after the age of 45 years, may undergo benign hyperplasia (BPH). Its etiology has not yet been completely explained, but different factors play a major role in its occurrence, among them, the sexual hormones (with a fundamental role of 5 alpha reductase). The 5-alpha reductase activity and inflammatory aspects in the prostate tissue can be effectively controlled with the use of highly standardized plant extracts (Pygeum africanum, Serenoa repens, etc.), which yield excellent results in the prophylaxis and treatment of the symptoms linked to prostate hypertrophy. The prostate tissue is not affected only by benign diseases but may also be subject to neoplastic transformation. From an epidemiological point of view, a vegetable derivative, lycopene, was linked with a lower occurrence of prostate carcinoma. A recent clinical study demonstrated that lycopene might not only prevent prostate cancer but also have therapeutic effects. PMID:10930709

  4. Paleovirology and virally derived immunity.

    PubMed

    Aswad, Amr; Katzourakis, Aris

    2012-11-01

    Paleovirology, the study of viruses on evolutionary timescales, can exploit information from endogenous viral elements (EVEs), which are the result of heritable horizontal gene transfer (HGT) from viruses to hosts. The availability of genomic data has increased opportunities to study EVEs, and bioinformatics techniques have been crucial in cataloguing EVE diversity and taxonomic coverage. Recent advances show that some EVEs have been co-opted as cellular genes, often as inhibitors of viral infection. These genes are an intriguing strategy in virus-host evolutionary battles in that genetic material is transferred from virus to host, and then used by the host against the virus. In this review, we consider the genes and processes involved in EVE-derived immunity (EDI), assess factors leading to its emergence, and outline how future work will benefit from incorporating evolutionary approaches. PMID:22901901

  5. Derivatives of Black Knight Technology

    NASA Astrophysics Data System (ADS)

    Hill, N.; Wright, D.

    This paper traces the line of descent from Black Knight to Black Arrow, and at the same time looks at various proposed projects, both civil and military, which were to be Black Knight derivatives, but which for one reason or another never saw the light of day. Research in this area is rather akin to anthropological work, tracing fossils from Homo erectus (Black Knight) to Homo sapiens (Black Arrow), knowing that a lot of the fossils found will not be on the direct line of descent, but represent branches that became extinct. This article attempts to cover designs, which, although they never made it to hardware, are none the less interesting technically, or shine light on the evolution of design philosophy.

  6. Deriving Laws from Ordering Relations

    NASA Technical Reports Server (NTRS)

    Knuth, Kevin H.

    2003-01-01

    It took much effort in the early days of non-Euclidean geometry to break away from the mindset that all spaces are flat and that two distinct parallel lines do not cross. Up to that point, all that was known was Euclidean geometry, and it was difficult to imagine anything else. We have suffered a similar handicap brought on by the enormous relevance of Boolean algebra to the problems of our age-logic and set theory. Previously, I demonstrated that the algebra of questions is not Boolean, but rather is described by the free distributive algebra. To get to this stage took much effort, as many obstacles-most self-placed-had to be overcome. As Boolean algebras were all I had ever known, it was almost impossible for me to imagine working with an algebra where elements do not have complements. With this realization, it became very clear that the sum and product rules of probability theory at the most basic level had absolutely nothing to do with the Boolean algebra of logical statements. Instead, a measure of degree of inclusion can be invented for many different partially ordered sets, and the sum and product rules fall out of the associativity and distributivity of the algebra. To reinforce this very important idea, this paper will go over how these constructions are made, while focusing on the underlying assumptions. I will derive the sum and product rules for a distributive lattice in general and demonstrate how this leads to probability theory on the Boolean lattice and is related to the calculus of quantum mechanical amplitudes on the partially ordered set of experimental setups. I will also discuss the rules that can be derived from modular lattices and their relevance to the cross-ratio of projective geometry.

  7. Derivative Sign Patterns in Two Dimensions

    ERIC Educational Resources Information Center

    Schilling, Kenneth

    2013-01-01

    Given a function defined on a subset of the plane whose partial derivatives never change sign, the signs of the partial derivatives form a two-dimensional pattern. We explore what patterns are possible for various planar domains.

  8. Complex order fractional derivatives in viscoelasticity

    NASA Astrophysics Data System (ADS)

    Atanackovi?, Teodor M.; Konjik, Sanja; Pilipovi?, Stevan; Zorica, Duan

    2016-01-01

    We introduce complex order fractional derivatives in models that describe viscoelastic materials. This cannot be carried out unrestrictedly, and therefore we derive, for the first time, real valued compatibility constraints, as well as physical constraints that lead to acceptable models. As a result, we introduce a new form of complex order fractional derivative. Also, we consider a fractional differential equation with complex derivatives, and study its solvability. Results obtained for stress relaxation and creep are illustrated by several numerical examples.

  9. Stability derivatives of cones at supersonic speeds

    NASA Technical Reports Server (NTRS)

    Tobak, Murry; Wehrend, William R

    1956-01-01

    The aerodynamic stability derivatives due to pitching velocity and vertical acceleration are derived for circular cones traveling at supersonic speeds. Both first-order and a combination of first and second order potential solutions are obtained, and in calculations for the forces, no approximations are made to the tangency condition or the isentropic pressure relation. In addition, expressions for the forces, moments, and stability derivatives of arbitrary bodies of revolution are derived from Newtonian impact theory.

  10. 12 CFR 163.172 - Financial derivatives.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... involving a financial derivative, you should do so to reduce your risk exposure. (c) What are my board of... on implementing a sound risk management program. (e) What records must I keep on financial derivative... 12 Banks and Banking 1 2014-01-01 2014-01-01 false Financial derivatives. 163.172 Section...

  11. 12 CFR 163.172 - Financial derivatives.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... involving a financial derivative, you should do so to reduce your risk exposure. (c) What are my board of... on implementing a sound risk management program. (e) What records must I keep on financial derivative... 12 Banks and Banking 1 2013-01-01 2013-01-01 false Financial derivatives. 163.172 Section...

  12. Bioactive Terpenes from Marine-Derived Fungi

    PubMed Central

    Elissawy, Ahmed M.; El-Shazly, Mohamed; Ebada, Sherif S.; Singab, AbdelNasser B.; Proksch, Peter

    2015-01-01

    Marine-derived fungi continue to be a prolific source of secondary metabolites showing diverse bioactivities. Terpenoids from marine-derived fungi exhibit wide structural diversity including numerous compounds with pronounced biological activities. In this review, we survey the last five years’ reports on terpenoidal metabolites from marine-derived fungi with particular attention on those showing marked biological activities. PMID:25854644

  13. 40 CFR 721.1820 - Bisphenol derivative.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Bisphenol derivative. 721.1820 Section... Substances 721.1820 Bisphenol derivative. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified generically as bisphenol derivative (PMN No. P-92-509)...

  14. 40 CFR 721.1820 - Bisphenol derivative.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Bisphenol derivative. 721.1820 Section... Substances 721.1820 Bisphenol derivative. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified generically as bisphenol derivative (PMN No. P-92-509)...

  15. 32 CFR 2001.22 - Derivative classification.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Intelligence. (4) When determining the most restrictive declassification instruction among multiple source... shall appear as: Derived From: Multiple Sources (ii) The derivative classifier shall include a listing... derivatively classified on the basis of a source document that is itself marked Multiple Sources shall...

  16. 40 CFR 721.1820 - Bisphenol derivative.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Bisphenol derivative. 721.1820 Section... Substances 721.1820 Bisphenol derivative. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified generically as bisphenol derivative (PMN No. P-92-509)...

  17. 40 CFR 721.1820 - Bisphenol derivative.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Bisphenol derivative. 721.1820 Section... Substances 721.1820 Bisphenol derivative. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified generically as bisphenol derivative (PMN No. P-92-509)...

  18. Bioactive terpenes from marine-derived fungi.

    PubMed

    Elissawy, Ahmed M; El-Shazly, Mohamed; Ebada, Sherif S; Singab, AbdelNasser B; Proksch, Peter

    2015-04-01

    Marine-derived fungi continue to be a prolific source of secondary metabolites showing diverse bioactivities. Terpenoids from marine-derived fungi exhibit wide structural diversity including numerous compounds with pronounced biological activities. In this review, we survey the last five years' reports on terpenoidal metabolites from marine-derived fungi with particular attention on those showing marked biological activities. PMID:25854644

  19. Clinical status of benzoporphyrin derivative

    NASA Astrophysics Data System (ADS)

    Levy, Julia G.; Chan, Agnes H.; Strong, H. Andrew

    1996-01-01

    Benzoporphyrin derivative monoacid ring A (BPD) is currently in Phase II clinical trials for the treatment of cutaneous malignancies (basal cell carcinoma and cutaneous metastases) and psoriasis. Results to date suggest that this photosensitizer has potential in both of these areas. Recently, a clinical trial with BPD was initiated for the treatment of age related macular degeneration, a neovascular condition in the eye which leads to blindness. BPD is a lipophilic photosensitizer which is rapidly taken up by activated cells and the vascular endothelium of neovasculature. The PDT effects seen with BPD appear to be a combination of vascular occlusion and direct killing of target cells. Since many diseases involve either activated cells and/or neovasculature, PDT with photosensitizer with characteristics like those of BPD, has applications far wider than oncology. A new area of interest involving photosensitizers is that of immune modulation. A number of photosensitizers have been shown to effect immune modulation in animal models of immune dysfunction including autoimmunity (rheumatoid arthritis, lupus), cutaneous hypersensitivity and allografts. BPD and PHOTOFRINR have both been shown to be effective in ameliorating arthritic symptoms in a number of animal models. The mechanisms by which immune modulation is affected in these studies still remains to be resolved.

  20. Unconventional fuel: Tire derived fuel

    SciTech Connect

    Hope, M.W.

    1995-09-01

    Material recovery of scrap tires for their fuel value has moved from a pioneering concept in the early 1980`s to a proven and continuous use in the United States` pulp and paper, utility, industrial, and cement industry. Pulp and paper`s use of tire derived fuel (TDF) is currently consuming tires at the rate of 35 million passenger tire equivalents (PTEs) per year. Twenty mills are known to be burning TDF on a continuous basis. The utility industry is currently consuming tires at the rate of 48 million PTEs per year. Thirteen utilities are known to be burning TDF on a continuous basis. The cement industry is currently consuming tires at the rate of 28 million PTEs per year. Twenty two cement plants are known to be burning TDF on a continuous basis. Other industrial boilers are currently consuming tires at the rate of 6.5 million PTEs per year. Four industrial boilers are known to be burning TDF on a continuous basis. In total, 59 facilities are currently burning over 117 million PTEs per year. Although 93% of these facilities were not engineered to burn TDF, it has become clear that TDF has found acceptance as a supplemental fuel when blending with conventional fuels in existing combustion devices designed for normal operating conditions. The issues of TDF as a supplemental fuel and its proper specifications are critical to the successful development of this fuel alternative. This paper will focus primarily on TDF`s use in a boiler type unit.

  1. Animal-derived pharmaceutical proteins.

    PubMed

    Redwan, el-Rashdy M

    2009-01-01

    Livestock animals have made a significant contribution to human health and well-being throughout humankind's history. A significant contribution of farm animals to human health are the longstanding use of bovine and porcine for production of insulin (for treatment of diabetes), gelatin (for pharmaceutical and other purposes), as well as horse and sheep antibody against natural venoms, toxins, drugs and microbial peptides. Gelatin being the biggest animal protein consumed in human health, follows with antibodies fragments. The chronic problem of animal-derived therapeutics, especially those of high molecular weight, is the immunogenicity induction in addition to their biosafety. However, the invertebrates and lower vertebrates donate the human being a several crucial emergency saving life small-peptides or their analogs such as Refludan, Prialt, Exendin. Not only, but the farm animals are enormously using as models for novel surgical strategies, testing of biodegradable implants and sources of tissue replacements, such as skin and heart valves. Recently, they are being harnessing as bioreactor for production of biopharmaceutical related products through gene farming with efficiency far greater than any conventional microbial or cell-culture production systems. Only 16 transgenic cows would be covering the worldwide needs from human growth hormone. The transgenic, especially animal, technology would be solving a several biopharmaceutical products disadvantages, such as cost, biosafety, immunogenicity and the availability dimensions. PMID:19591041

  2. ?-Nitro Derivatives of Iron Corrolates

    PubMed Central

    Nardis, Sara; Stefanelli, Manuela; Mohite, Pruthviraj; Pomarico, Giuseppe; Tortora, Luca; Manowong, Machima; Chen, Ping; Fronczek, Frank R.; McCandless, Gregory T.

    2012-01-01

    Two different methods for the regioselective nitration of different meso-triarylcorroles leading to the corresponding ?-substituted nitrocorrole iron complexes have been developed. A two-step procedure affords three Fe(III) nitrosyl products - the unsubstituted corrole, the 3-nitrocorrole and the 3,17-dinitrocorrole. In contrast, a one-pot synthetic approach drives the reaction almost exclusively to formation of the iron nitrosyl 3,17-dinitrocorrole. Electron-releasing substituents on the meso-aryl groups of the triarylcorroles induce higher yields and longer reaction times than what is observed for the synthesis of similar triarylcorroles with electron-withdrawing functionalities, and these results can be confidently attributed to the facile formation and stabilization of an intermediate iron corrole ?-cation radical. Electron-withdrawing substituents on the meso-aryl groups of triarylcorrole also seem to labilize the axial nitrosyl group which, in the case of the pentafluorophenylcorrole derivative, results in the direct formation of a disubstituted iron ?-oxo dimer complex. The influence of meso-aryl substituents on the progress and products of the nitration reaction was investigated. In addition, to elucidate the most important factors which influence the redox reactivity of these different iron nitrosyl complexes, selected compounds were examined by cyclic voltammetry and thin-layer UV-visible or FTIR spectroelectrochemistry in CH2Cl2. PMID:22394192

  3. Massive Higher Derivative Gravity Theories

    NASA Astrophysics Data System (ADS)

    Gullu, Ibrahim

    2012-01-01

    In this thesis massive higher derivative gravity theories are analyzed in some detail. One-particle scattering amplitude between two covariantly conserved sources mediated by a graviton exchange is found at tree-level in D dimensional (Anti)-de Sitter and flat spacetimes for the most general quadratic curvature theory augmented with the Pauli-Fierz mass term. From the amplitude expression, the Newtonian potential energies are calculated for various cases. Also, from this amplitude and the propagator structure, a three dimensional unitary theory is identified. In the second part of the thesis, the found three dimensional unitary theory is studied in more detail from a canonical point of view. The general higher order action is written in terms of gauge-invariant functions both in flat and de Sitter backgrounds. The analysis is extended by adding static sources, spinning masses and the gravitational Chern-Simons term separately to the theory in the case of flat spacetime. For all cases the microscopic spectrum and the masses are found. In the discussion of curved spacetime, the masses are found in the relativistic and non-relativistic limits. In the Appendix, some useful calculations that are frequently used in the bulk of the thesis are given.

  4. STS Derived Exploration Launch Operations

    NASA Technical Reports Server (NTRS)

    Best, Joel; Sorge, L.; Siders, J.; Sias, Dave

    2004-01-01

    A key aspect of the new space exploration programs will be the approach to optimize launch operations. A STS Derived Launch Vehicle (SDLV) Program can provide a cost effective, low risk, and logical step to launch all of the elements of the exploration program. Many benefits can be gained by utilizing the synergy of a common launch site as an exploration spaceport as well as evolving the resources of the current Space Shuttle Program (SSP) to meet the challenges of the Vision for Space Exploration. In particular, the launch operation resources of the SSP can be transitioned to the exploration program and combined with the operations efficiencies of unmanned EELVs to obtain the best of both worlds, resulting in lean launch operations for crew and cargo missions of the exploration program. The SDLV Program would then not only capture the extensive human space flight launch operations knowledge, but also provide for the safe fly-out of the SSP through continuity of system critical skills, manufacturing infrastructure, and ability to maintain and attract critical skill personnel. Thus, a SDLV Program can smoothly transition resources from the SSP and meet the transportation needs to continue the voyage of discovery of the space exploration program.

  5. Antifungal and Antioxidant Activities of Pyrrolidone Thiosemicarbazone Complexes

    PubMed Central

    Al-Amiery, Ahmed A.; Kadhum, Abdul Amir H.; Mohamad, Abu Bakar

    2012-01-01

    Metal complexes of (Z)-2-(pyrrolidin-2-ylidene)hydrazinecarbothioamide (L) with Cu(II), Co(II), and Ni(II) chlorides were tested against selected types of fungi and were found to have significant antifungal activities. The free-radical-scavenging ability of the metal complexes was determined by their interaction with the stable free radical 2,2??-diphenyl-1-picrylhydrazyl, and all the compounds showed encouraging antioxidant activities. DFT calculations of the Cu complex were performed using molecular structures with optimized geometries. Molecular orbital calculations provide a detailed description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms. PMID:22400016

  6. Satellite-Derived Management Zones

    NASA Technical Reports Server (NTRS)

    Lepoutre, Damien; Layrol, Laurent

    2005-01-01

    The term "satellite-derived management zones" (SAMZ) denotes agricultural management zones that are subdivisions of large fields and that are derived from images of the fields acquired by instruments aboard Earth-orbiting satellites during approximately the past 15 years. "SAMZ" also denotes the methodology and the software that implements the methodology for creating such zones. The SAMZ approach is one of several products of continuing efforts to realize a concept of precision agriculture, which involves optimal variations in seeding, in application of chemicals, and in irrigation, plus decisions to farm or not to farm certain portions of fields, all in an effort to maximize profitability in view of spatial and temporal variations in the growth and health of crops, and in the chemical and physical conditions of soils. As used here, "management zone" signifies, more precisely, a subdivision of a field within which the crop-production behavior is regarded as homogeneous. From the perspective of precision agriculture, management zones are the smallest subdivisions between which the seeding, application of chemicals, and other management parameters are to be varied. In the SAMZ approach, the main sources of data are the archives of satellite imagery that have been collected over the years for diverse purposes. One of the main advantages afforded by the SAMZ approach is that the data in these archives can be reused for purposes of precision agriculture at low cost. De facto, these archives contain information on all sources of variability within a field, including weather, crop types, crop management, soil types, and water drainage patterns. The SAMZ methodology involves the establishment of a Web-based interface based on an algorithm that generates management zones automatically and quickly from archival satellite image data in response to requests from farmers. A farmer can make a request by either uploading data describing a field boundary to the Web site or else drawing the boundary on a reference image. Hence, a farmer can start to engage in precision farming shortly after gaining access to the Web site, without the need for incurring the high costs of conventional precision-agriculture data-collection practices that include collecting soil samples, mapping electrical conductivity of soil, and compiling multiyear crop-yield data. Given the boundary of a field, a SAMZ server computes the zones within the field in a three-stage process. In the first stage, a vector-valued image of the field is constructed by assembling, from the archives, the equivalent of a stack of the available images of the field (see figure). In the second stage, the vector-valued image is analyzed by use of a wavelet transform that detects spatial variations considered significant for precision farming while suppressing small-scale heterogeneities that are regarded as insignificant. In the third stage, a segmentation algorithm assembles the zones from smaller regions that have been identified in the wavelet analysis.

  7. Drug laws and the 'derivative' problem.

    PubMed

    King, Leslie A; Ujváry, István; Brandt, Simon D

    2014-01-01

    The concept of a 'derivative' is used widely in chemistry, where its precise meaning depends on the circumstances. However, numerous examples of derivative also occur in domestic drugs legislation, some of which stem from the 1961 United Nations Single Convention on Narcotic Drugs. There is a commonly held view that only 'first-order' derivatives should be considered: substances that can be created from a parent structure in a single chemical reaction. In other words, 'derivatives of derivatives' are excluded. However, some substances related to ecgonine (e.g. 2-carbomethoxytropinone) are clearly convertible to cocaine, even though this may require more than one reaction step. It follows that 2-carbomethoxytropinone is a controlled drug, a situation that most chemists would regard as perverse. A more extreme example of the complexity of 'derivative' is shown by the conversion of thebaine to buprenorphine. Even though this requires six or more stages, the US Drug Enforcement Administration successfully argued in a 1986 case that for the purposes of the Controlled Substances Act, the number of steps required was irrelevant; buprenorphine was a derivative of thebaine. Because the term derivative is rarely defined in statutes, the legal status of some substances, such as 2-bromo-LSD, is uncertain. Although a number of definitions of derivative can be found in the chemical literature, no single definition is adequate to describe all situations where it occurs in legislation. Unless qualified, it is suggested that the term derivative should be avoided in any future legislation. PMID:23949903

  8. Cytotoxic and HLE-inhibitory tetramic acid derivatives from marine-derived fungi.

    PubMed

    Neumann, Kerstin; Kehraus, Stefan; Gtschow, Michael; Knig, Gabriele M

    2009-03-01

    Tetramic acid derivatives are an important class of nitrogen heterocycles with a pyrrolidine-2,4-dione core as a key structural motif. From the sponge-derived fungus Beauveria bassiana, a new equisetin-like tetramic acid derivative, beauversetin (1), was isolated. The sea weed-derived fungus Microdiplodia sp. produced the tetramic acid derivative 2 (Sch210972) which was shown to inhibit human leucocyte elastase (HLE) with an IC50 of 1.04 microg mL(-1). PMID:19413111

  9. Drug nanoparticle formulation using ascorbic Acid derivatives.

    PubMed

    Moribe, Kunikazu; Limwikrant, Waree; Higashi, Kenjirou; Yamamoto, Keiji

    2011-01-01

    Drug nanoparticle formulation using ascorbic acid derivatives and its therapeutic uses have recently been introduced. Hydrophilic ascorbic acid derivatives such as ascorbyl glycoside have been used not only as antioxidants but also as food and pharmaceutical excipients. In addition to drug solubilization, drug nanoparticle formation was observed using ascorbyl glycoside. Hydrophobic ascorbic acid derivatives such as ascorbyl mono- and di-n-alkyl fatty acid derivatives are used either as drugs or carrier components. Ascorbyl n-alkyl fatty acid derivatives have been formulated as antioxidants or anticancer drugs for nanoparticle formulations such as micelles, microemulsions, and liposomes. ASC-P vesicles called aspasomes are submicron-sized particles that can encapsulate hydrophilic drugs. Several transdermal and injectable formulations of ascorbyl n-alkyl fatty acid derivatives were used, including ascorbyl palmitate. PMID:21603195

  10. Skin permeation of acyl derivatives of stobadine.

    PubMed

    Mjekov, Magdalna; Koprda, Vasil; Bohcik, L'ubor; Bohov, Pavol; Hadgraft, Jonathan; Bezkov, Zelmra; Mjek, Pavol

    2006-01-01

    Stobadine is a model drug with pyridoindole structure with cardioprotective and antioxidant properties. Permeation properties of its acyl derivatives were studied to find a proper prodrug form. The experimental study of transdermal delivery of derivatives was combined with the theoretical approach in which the partition coefficients of substances were estimated by means of fragmentation or quantum chemical calculations. All modes applied showed differences in the transport properties of derivative S1 (N-acetyl stobadine). The experimental results obtained for the flux of S1 were higher by one order of magnitude than for the other derivatives and the parent drug. The results are discussed from the point of view of physicochemical properties of derivatives. We concluded that the exceptional permeation value of S1 derivative results from the concurrence of partitioning coefficient, dissociation constant, and arrangement of permeation set. PMID:16401593

  11. Drug Nanoparticle Formulation Using Ascorbic Acid Derivatives

    PubMed Central

    Moribe, Kunikazu; Limwikrant, Waree; Higashi, Kenjirou; Yamamoto, Keiji

    2011-01-01

    Drug nanoparticle formulation using ascorbic acid derivatives and its therapeutic uses have recently been introduced. Hydrophilic ascorbic acid derivatives such as ascorbyl glycoside have been used not only as antioxidants but also as food and pharmaceutical excipients. In addition to drug solubilization, drug nanoparticle formation was observed using ascorbyl glycoside. Hydrophobic ascorbic acid derivatives such as ascorbyl mono- and di-n-alkyl fatty acid derivatives are used either as drugs or carrier components. Ascorbyl n-alkyl fatty acid derivatives have been formulated as antioxidants or anticancer drugs for nanoparticle formulations such as micelles, microemulsions, and liposomes. ASC-P vesicles called aspasomes are submicron-sized particles that can encapsulate hydrophilic drugs. Several transdermal and injectable formulations of ascorbyl n-alkyl fatty acid derivatives were used, including ascorbyl palmitate. PMID:21603195

  12. Anisotropic higher derivative gravity and inflationary universe

    SciTech Connect

    Kao, W. F.

    2006-08-15

    Stability analysis of the Kantowski-Sachs type universe in pure higher derivative gravity theory is studied in detail. The nonredundant generalized Friedmann equation of the system is derived by introducing a reduced one-dimensional generalized Kantowski-Sachs type action. Existence and stability of inflationary solution in the presence of higher derivative terms are also studied in detail. Implications to the choice of physical theories are discussed in detail in this paper.

  13. ACE inhibitory peptides derived from aquatic protein.

    PubMed

    Lin, Lin; Lv, Shun; Zhang, Xiaorong; Lu, Jianfeng; Ye, Yingwang; Jiang, Shaotong

    2013-05-01

    Among bioactive peptides derived from aquatic protein, those with ACE inhibitory activity are receiving special attention. This paper presented an overview of ACE inhibitory peptides derived from aquatic proteins, and the peptide sources were listed. The structure-activity relationship and mechanism of action of ACE inhibitory peptides were also discussed. Finally, the antihypertensive effects of ACE inhibitory peptides derived from marine protein, including short-term and long-term influence, were also discussed. PMID:23721314

  14. Imidazoline and its derivatives: an overview.

    PubMed

    Tyagi, Rashmi; Tyagi, V K; Pandey, S K

    2007-01-01

    Imidazoline derivatives, a class of novel cationic surfactants are presently gaining importance in global detergent market due to their wide range of applications. These are extensively used mainly as fabric softeners and antistatic agents. The present communication reviews the preparation, reaction scheme, reaction rates and properties of imidazoline derivatives. The analysis of imidazoline derivatives, its mode of action, their biodegradation and various applications have also been discussed. PMID:17898484

  15. Synthesis of polyfluorene derivatives through polymer reaction

    NASA Astrophysics Data System (ADS)

    Liu, Bin; Yu, Wang-Lin; Lai, Yee-Hing; Huang, Wei

    2003-01-01

    A polyfluorene derivative with ester functional groups was synthesized with a high molecular weight and good solubility in common organic solvents through the Suzuki reaction. Efficient blue light emission and good electrochemical properties were demonstrated for this polymer with a decomposition temperature of 331 °C and a glass transition temperature of 111 °C. Due to the ester functional groups, the polymer could be further modified through polymer reactions. Hydrolysis of the polymer afforded a water-soluble carbonate functional polyfluorene derivative. While it underwent a reduction, a new polyfluorene derivative with hydroxy functional groups was obtained. Thermal and optical properties of the derivatives were also studied.

  16. Generalized gravitational entropy from total derivative action

    NASA Astrophysics Data System (ADS)

    Dong, Xi; Miao, Rong-Xin

    2015-12-01

    We investigate the generalized gravitational entropy from total derivative terms in the gravitational action. Following the method of Lewkowycz and Maldacena, we find that the generalized gravitational entropy from total derivatives vanishes. We compare our results with the work of Astaneh, Patrushev, and Solodukhin. We find that if total derivatives produced nonzero entropy, the holographic and the field-theoretic universal terms of entanglement entropy would not match. Furthermore, the second law of thermodynamics could be violated if the entropy of total derivatives did not vanish.

  17. Mantle derived economic sulfide mineralization?

    NASA Astrophysics Data System (ADS)

    Krivolutskaya, Nadezda; Gongalskiy, Bronislav; Svirskaya, Natalia

    2014-05-01

    Sulfide ores of the unique Pt-Cu-Ni Noril'sk deposits are characterized by heavy sulfur isotopic composition (d34S = 6-18 ; Grinenko, 1985). These data are traditionally explained by the crustal contamination of the mantle melts by Devonian sedimentary rocks with anhydrites at certain depths or in a chamber of crystallization (Naldrett, 1992; Li et al., 2009). However, data on the distribution of major and trace elements and isotopic composition (their eNd, 87Sr/86Sr, d34S) in the contact zones of the intrusions with the host rocks are at variance with any significant in-situ contamination. Moreover , the mechanism of the "digestion" of this high-temperature material (Tm = 1430C) by the lower temperature magma (1250C) has never been analyzed and questioned. Our pioneering data on the sulfur radiogenic isotopes in the anhydrite are in conflict with the hypothesis that this mineral could serve as a sulfur source for the Noril'sk ores. The fact that the average composition of the intrusions is independent on the stratigraphic setting of these intrusions, which can be hosted by limestone, sandstone, and/or basalt, provides further support for the idea that no assimilation took place at the depths of the chambers in which the melts crystallized.The reason for the heavy sulfur isotopic composition of ores in the Noril'sk district is still uncertain. Last data obtained on the sulfur isotopic composition of basalts and ores from some intrusions in the Taimyr Peninsula likely provide a clue to this problem. The highest d34S values in rocks of all of the trap formations were detected in the Gudchikhinsky picrites (d34S = +8,7; Ripley et al., 2003) formed from a primitive mantle magma. They are geochemically similar to the rocks from the Dyumtaleysky Massif (d34S = 12.2; Krivolutskaya and Gongalsky, 2013) which crystallized from a primitive mantle-derived magma (with no Ta-Nb and Pb anomalies and high Gd/Yb ratio) too. This intrusion comprises economic important sulfide ores with geochemical and mineralogical characteristics similar to unique Noril'sk deposits - Talnakh, Okty'abr sky and Norilsk 1. The features of the Dyumtaleysky massif can be explained by its origin from an unusual sulfide-bearing mantle source that had sulfides through earlier crustal-mantle interaction. These data support that the mantle source of magmas in the Noril'sk district was enriched in the heavy sulfur isotope. It is the age difference that could be responsible for the unusual composition of the Noril'sk ores, because the mantle source in the Early Mesozoic was remarkably different from that in the Proterozoic one, when practically all Cu-Ni deposits worldwide were produced.

  18. 40 CFR 721.1820 - Bisphenol derivative.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Bisphenol derivative. 721.1820 Section 721.1820 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.1820 Bisphenol derivative....

  19. [Metabolism of designer drugs. The fentanyl derivatives].

    PubMed

    Melent'ev, A B; Kataev, S S

    2015-01-01

    This literature review is focused on the studies of metabolism of designer drugs, with special reference to fentanyl derivatives. Certain physicochemical characteristics of the main metabolites most frequently encountered in the illegal trade of the fentanyl group analgesics have been calculated. The proposed recommendations include the methods for the identification of certain fentanyl derivatives during analysis of biological media. PMID:26710514

  20. 45 CFR 601.5 - Derivative classification.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... 45 Public Welfare 3 2010-10-01 2010-10-01 false Derivative classification. 601.5 Section 601.5 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION CLASSIFICATION AND DECLASSIFICATION OF NATIONAL SECURITY INFORMATION 601.5 Derivative classification. Distinct from original classification is...

  1. 5 CFR 2500.5 - Derivative classification.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 5 Administrative Personnel 3 2011-01-01 2011-01-01 false Derivative classification. 2500.5 Section 2500.5 Administrative Personnel OFFICE OF ADMINISTRATION, EXECUTIVE OFFICE OF THE PRESIDENT INFORMATION SECURITY REGULATION 2500.5 Derivative classification. The Office of Administration serves only as...

  2. 5 CFR 2500.5 - Derivative classification.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 5 Administrative Personnel 3 2010-01-01 2010-01-01 false Derivative classification. 2500.5 Section 2500.5 Administrative Personnel OFFICE OF ADMINISTRATION, EXECUTIVE OFFICE OF THE PRESIDENT INFORMATION SECURITY REGULATION 2500.5 Derivative classification. The Office of Administration serves only as...

  3. 5 CFR 2500.5 - Derivative classification.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 5 Administrative Personnel 3 2014-01-01 2014-01-01 false Derivative classification. 2500.5 Section 2500.5 Administrative Personnel OFFICE OF ADMINISTRATION, EXECUTIVE OFFICE OF THE PRESIDENT INFORMATION SECURITY REGULATION 2500.5 Derivative classification. The Office of Administration serves only as...

  4. 5 CFR 2500.5 - Derivative classification.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 5 Administrative Personnel 3 2013-01-01 2013-01-01 false Derivative classification. 2500.5 Section 2500.5 Administrative Personnel OFFICE OF ADMINISTRATION, EXECUTIVE OFFICE OF THE PRESIDENT INFORMATION SECURITY REGULATION 2500.5 Derivative classification. The Office of Administration serves only as...

  5. 5 CFR 2500.5 - Derivative classification.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 5 Administrative Personnel 3 2012-01-01 2012-01-01 false Derivative classification. 2500.5 Section 2500.5 Administrative Personnel OFFICE OF ADMINISTRATION, EXECUTIVE OFFICE OF THE PRESIDENT INFORMATION SECURITY REGULATION 2500.5 Derivative classification. The Office of Administration serves only as...

  6. 45 CFR 601.5 - Derivative classification.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... 45 Public Welfare 3 2013-10-01 2013-10-01 false Derivative classification. 601.5 Section 601.5 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION CLASSIFICATION AND DECLASSIFICATION OF NATIONAL SECURITY INFORMATION 601.5 Derivative classification. Distinct from original classification is...

  7. Derive Workshop Matrix Algebra and Linear Algebra.

    ERIC Educational Resources Information Center

    Townsley Kulich, Lisa; Victor, Barbara

    This document presents the course content for a workshop that integrates the use of the computer algebra system Derive with topics in matrix and linear algebra. The first section is a guide to using Derive that provides information on how to write algebraic expressions, make graphs, save files, edit, define functions, differentiate expressions,

  8. Analysis of Blackbody Radiation with Derivative Spectroscopy.

    ERIC Educational Resources Information Center

    Dusek, J.; And Others

    1980-01-01

    Describes an undergraduate experiment which uses derivative spectroscopy to investigate the validity of the Planck function appearing in the blackbody radiation law. These measurements allow a critical examination of this function and also serve as an introduction to derivative spectroscopy techniques. (Author/HM)

  9. Understanding the Derivative through the Calculus Triangle

    ERIC Educational Resources Information Center

    Weber, Eric; Tallman, Michael; Byerley, Cameron; Thompson, Patrick W.

    2012-01-01

    Typical treatments of the derivative do not clearly convey the idea that the derivative function represents the original function's rate of change. Revealing the relationship between a function and its rate-of-change function for static values of "x" does not facilitate productive ways of thinking about generating the rate-of-change function or

  10. 6 CFR 7.26 - Derivative classification.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... amended, 32 CFR 2001.22, and internal DHS guidance provided by the Chief Security Officer. ... INFORMATION Classified Information 7.26 Derivative classification. (a) Derivative classification is defined as the incorporating, paraphrasing, restating, or generating in a new form information that...

  11. 12 CFR 563.172 - Financial derivatives.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 12 Banks and Banking 6 2014-01-01 2012-01-01 true Financial derivatives. 563.172 Section 563.172 Banks and Banking OFFICE OF THRIFT SUPERVISION, DEPARTMENT OF THE TREASURY SAVINGS ASSOCIATIONS-OPERATIONS Financial Management Policies 563.172 Financial derivatives. (a) What is a financial...

  12. 12 CFR 163.172 - Financial derivatives.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 12 Banks and Banking 1 2012-01-01 2012-01-01 false Financial derivatives. 163.172 Section 163.172 Banks and Banking COMPTROLLER OF THE CURRENCY, DEPARTMENT OF THE TREASURY SAVINGS ASSOCIATIONS-OPERATIONS Financial Management Policies 163.172 Financial derivatives. (a) What is a financial...

  13. 45 CFR 601.5 - Derivative classification.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... 45 Public Welfare 3 2014-10-01 2014-10-01 false Derivative classification. 601.5 Section 601.5 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION CLASSIFICATION AND DECLASSIFICATION OF NATIONAL SECURITY INFORMATION § 601.5 Derivative classification. Distinct from “original” classification is...

  14. Amido-Schiff base derivatives as colorimetric fluoride sensor: Effect of nitro substitution on the sensitivity and color change.

    PubMed

    Ghosh, Soumen; Alam, Md Akhtarul; Ganguly, Aniruddha; Guchhait, Nikhil

    2015-10-01

    A series of Schiff bases synthesized by the condensation of benzohydrazide and -NO2 substituted benzaldehyde have been used as selective fluoride ion sensor. Test paper coated with these synthetic Schiff bases (test kits) can detect fluoride ion selectively with a drastic color change and detection can be achieved by just using the naked-eye without the help of any optical instrument. Interestingly, the position of -NO2 group in the amido Schiff bases has an effect on the sensitivity as well as on the change of color of species. PMID:26002437

  15. Stability-Derivative Determination from Flight Data

    NASA Technical Reports Server (NTRS)

    Holowicz, Chester H.; Holleman, Euclid C.

    1958-01-01

    A comprehensive discussion of the various factors affecting the determination of stability and control derivatives from flight data is presented based on the experience of the NASA High-Speed Flight Station. Factors relating to test techniques, determination of mass characteristics, instrumentation, and methods of analysis are discussed. For most longitudinal-stability-derivative analyses simple equations utilizing period and damping have been found to be as satisfactory as more comprehensive methods. The graphical time-vector method has been the basis of lateral-derivative analysis, although simple approximate methods can be useful If applied with caution. Control effectiveness has been generally obtained by relating the peak acceleration to the rapid control input, and consideration must be given to aerodynamic contributions if reasonable accuracy is to be realized.. Because of the many factors involved In the determination of stability derivatives, It is believed that the primary stability and control derivatives are probably accurate to within 10 to 25 percent, depending upon the specific derivative. Static-stability derivatives at low angle of attack show the greatest accuracy.

  16. Hyperbranched cationic amylopectin derivatives for gene delivery.

    PubMed

    Zhou, Yanfang; Yang, Bin; Ren, Xianyue; Liu, Zhenzhen; Deng, Zheng; Chen, Luming; Deng, Yubin; Zhang, Li-Ming; Yang, Liqun

    2012-06-01

    A series of hyperbranched cationic amylopectin derivatives conjugated with 1,2-ethylenediamine, diethylenetriamine and 3-(dimethylamino)-1-propylamine residues, named as EDA-Amp, DETA-Amp and DMAPA-Amp, were synthesized by the N,N'-carbonyldiimidazole activation method at room temperature. Their structures were characterized by FTIR and (1)H NMR analyses, and their buffering capability was assessed by acid-base titration. The amylopectin derivatives exhibited better blood compatibility and lower cytotoxicity when compared to branched polyethyleneimine (bPEI) in the hemolysis and MTT assays. Atomic force microscopy and optical microscopy confirmed that the amylopectin derivatives exhibited lower damage for erythrocytes than bPEI. The amylopectin derivatives could bind and condense plasmid DNA (pDNA) to form the complexes with the size ranging from 100 to 300 nm. The resultant complexes showed higher transfection efficiency in 293T cells than in A549 cells. The DMAPA-Amp derivative-mediated gene transfection for Forkhead box O1 exhibited higher protein expression than that of the EDA-Amp and DETA-Amp derivatives in 293T cells, which was analyzed by western blot, flow cytometry and Hoechst staining assay. On the basis of these data, amylopectin derivatives exhibit potential as nonviral gene vectors. PMID:22445252

  17. Risk management, derivatives and shariah compliance

    NASA Astrophysics Data System (ADS)

    Bacha, Obiyathulla Ismath

    2013-04-01

    Despite the impressive growth of Islamic Banking and Finance (IBF), a number of weaknesses remain. The most important of this is perhaps the lack of shariah compliant risk management tools. While the risk sharing philosophy of Islamic Finance requires the acceptance of risk to justify returns, the shariah also requires adherents to avoid unnecessary risk-maysir. The requirement to avoid maysir is in essence a call for the prudent management of risk. Contemporary risk management revolves around financial engineering, the building blocks of which are financial derivatives. Despite the proven efficacy of derivatives in the management of risk in the conventional space, shariah scholars appear to be suspicious and uneasy with their use in IBF. Some have imposed outright prohibition of their use. This paper re-examines the issue of contemporary derivative instruments and shariah compliance. The shariah compatibility of derivatives is shown in a number of ways. First, by way of qualitative evaluation of whether derivatives can be made to comply with the key prohibitions of the sharia. Second, by way of comparing the payoff profiles of derivatives with risk sharing finance and Bai Salam contracts. Finally, the equivalence between shariah compliant derivatives like the IPRS and Islamic FX Currency Forwards with conventional ones is presented.

  18. Theory of Financial Risk and Derivative Pricing

    NASA Astrophysics Data System (ADS)

    Bouchaud, Jean-Philippe; Potters, Marc

    2004-02-01

    Summarizing market data developments, some inspired by statistical physics, this book explains how to better predict the actual behavior of financial markets with respect to asset allocation, derivative pricing and hedging, and risk control. Risk control and derivative pricing are major concerns to financial institutions. The need for adequate statistical tools to measure and anticipate amplitude of potential moves of financial markets is clearly expressed, in particular for derivative markets. Classical theories, however, are based on assumptions leading to systematic (sometimes dramatic) underestimation of risks. First edition Hb (2000): 0-521-78232-5

  19. The Theory of Quaternion Matrix Derivatives

    NASA Astrophysics Data System (ADS)

    Xu, Dongpo; Mandic, Danilo P.

    2015-03-01

    A systematic theory is introduced for calculating the derivatives of quaternion matrix function with respect to quaternion matrix variables. The proposed methodology is equipped with the matrix product rule and chain rule and it is able to handle both analytic and nonanalytic functions. This corrects a flaw in the existing methods, that is, the incorrect use of the traditional product rule. In the framework introduced, the derivatives of quaternion matrix functions can be calculated directly without the differential of this function. Key results are summarized in tables. Several examples show how the quaternion matrix derivatives can be used as an important tool for solving problems related to signal processing.

  20. An invariant derivation of flame stretch

    NASA Technical Reports Server (NTRS)

    Chung, S. H.; Law, C. K.

    1984-01-01

    The flame stretch factor is derived using an invariant formulation in a consistent manner. The derived generalized expression has two terms and completely describes the flame area evolution with its movement. One term represents the stretch due to the nonuniform tangential velocity field and the other represents the effect of the curvature of the propagating flame. The effect of curvature for stationary flames is implicitly included in the former term through variations of the tangential velocity. The flame sheet assumption, and thereby the stretch factor, are uniquely defined. Another expression is derived under the assumption that the tangential velocity of the flame equals the tangential component of the fluid velocity.

  1. Classical derivation of the laser rate equation

    SciTech Connect

    Marcuse, D.

    1983-08-01

    In this paper, the rate equation for the energy (photon) density inside the resonant cavity of a laser oscillator is derived from Maxwell's equations. By comparison to the familiar photon rate equation, this classical derivation can be used to obtain the well-known expression for the ratio of the power that is spontaneously emitted into a single laser mode relative to the total amount of spontaneous emission. This independent derivation does not require mode counting procedures and settles the following question: what fraction of the total power that is spontaneously emitted into the wavelength range of the fluorescent linewidth is utilized for increasing the energy in a given laser mode.

  2. Derivation of GFDM Based on OFDM Principles

    SciTech Connect

    Hussein Moradi; Behrouz Farhang-Boroujeny

    2015-06-01

    This paper starts with discussing the principle based on which the celebrated orthogonal frequency division multiplexing (OFDM) signals are constructed. It then extends the same principle to construct the newly introduced generalized frequency division multiplexing (GFDM) signals. This novel derivation sheds light on some interesting properties of GFDM. In particular, our derivation seamlessly leads to an implementation of GFDM transmitter which has significantly lower complexity than what has been reported so far. Our derivation also facilitates a trivial understanding of how GFDM (similar to OFDM) can be applied in MIMO channels.

  3. Spectral assignments and structural studies of a warfarin derivative stereoselectively formed by tandem cyclization

    NASA Astrophysics Data System (ADS)

    Velayutham Pillai, M.; Rajeswari, K.; Vidhyasagar, T.

    2015-11-01

    The structural elucidation of a Mannich condensation product of rac-Warfarin with benzaldehyde and methyl amine was carried out using IR, Mass, 1H NMR, 13C NMR, 1H-1H COSY, 1H-13C COSY, DEPT-135, HMBC, NOESY spectra and single crystal X-ray diffraction. Formation of a new pyran ring via a tandem cyclization in the presence of methyl amine was observed. The optimized geometry and HOMO-LUMO energy gap along with other important physical parameters were found by Gaussian 09 program using HF 6-31G (d, p) and B3YLP/DFT 6-31G (d, p) level of theory. The preferred conformation of the piperidine ring in solution state was found to be chair from the NMR spectra. Single crystal X-ray diffraction and optimized geometry (by theoretical study) also confirms the chair conformation in the solid state.

  4. Phytol-Derived Novel Isoprenoid Immunostimulants

    PubMed Central

    Chowdhury, Roshni Roy; Ghosh, Swapan K.

    2012-01-01

    This review describes the adjuvanticity of novel diterpenoids (synthetic phytol derivatives) compared to some commercially available adjuvants. The efficacy of the phytol-derived immunostimulants was evaluated in terms of their ability to activate innate immunity, amplify various antigen-specific immune responses, and engender immunological memory with no discernible adverse effects in both competent and immune-deficient mice. The profile that emerges out of these studies reveals that the phytol derivatives are excellent immunostimulants, superior to a number of commercial adjuvants in terms of long-term memory induction and activation of both innate and acquired immunity. Additionally, the phytol-derived compounds have no cumulative inflammatory or toxic effects even in immuno-compromised mice. PMID:22566931

  5. Sums and Differences vs. Integrals and Derivatives.

    ERIC Educational Resources Information Center

    Strang, Gilbert

    1990-01-01

    Offers an approach to the understanding and to the teaching of the fundamental theorem of calculus. Stresses teaching the relation between a function and its derivative and the functions themselves. (YP)

  6. Deriving Box-Spline Subdivision Schemes

    NASA Astrophysics Data System (ADS)

    Dodgson, N. A.; Augsdrfer, U. H.; Cashman, T. J.; Sabin, M. A.

    We describe and demonstrate an arrow notation for deriving box-spline subdivision schemes. We compare it with the z-transform, matrix, and mask convolution methods of deriving the same. We show how the arrow method provides a useful graphical alternative to the three numerical methods. We demonstrate the properties that can be derived easily using the arrow method: mask, stencils, continuity in regular regions, safe extrusion directions. We derive all of the symmetric quadrilateral binary box-spline subdivision schemes with up to eight arrows and all of the symmetric triangular binary box-spline subdivision schemes with up to six arrows. We explain how the arrow notation can be extended to handle ternary schemes. We introduce two new binary dual quadrilateral box-spline schemes and one new sqrt2 box-spline scheme. With appropriate extensions to handle extraordinary cases, these could each form the basis for a new subdivision scheme.

  7. Catalytic combustion of coal-derived liquids

    NASA Astrophysics Data System (ADS)

    Bulzan, D. L.; Tacina, R. R.

    A noble metal catalytic reactor was tested with three grades of SRC 2 coal derived liquids, naphtha, middle distillate, and a blend of three parts middle distillate to one part heavy distillate. A petroleum derived number 2 diesel fuel was also tested to provide a direct comparison. The catalytic reactor was tested at inlet temperatures from 600 to 800 K, reference velocities from 10 to 20 m/s, lean fuel air ratios, and a pressure of 3 x 10 to the 5th power Pa. Compared to the diesel, the naphtha gave slightly better combustion efficiency, the middle distillate was almost identical, and the middle heavy blend was slightly poorer. The coal derived liquid fuels contained from 0.58 to 0.95 percent nitrogen by weight. Conversion of fuel nitrogen to NOx was approximately 75 percent for all three grades of the coal derived liquids.

  8. Polyimides Derived from Novel Asymmetric Benzophenone Dianhydrides

    NASA Technical Reports Server (NTRS)

    Chuang, Chun-Hua (Inventor)

    2015-01-01

    This invention relates to the composition and processes for preparing thermoset polyimides derived from an asymmetric dianhydride, namely 2,3,3',4'-benzophenone dianhydride (a-BTDA) with at least one diamine, and a monofunctional terminal endcaps. The monofunctional terminating groups include 4-phenylethynylphthalic anhydride ester-acid derivatives, phenylethyl trimellitic anhydride (PETA) and its ester derivatives as well as 3-phenylethynylaniline. The process of polyimide composite comprises impregnating monomer reactants of dianhydride or its ester-acid derivatives, diamine and with monofunctional reactive endcaps into glass, carbon, quartz or synthetic fibers and fabrics, and then stack up into laminates and subsequently heated to between 150-375.degree. C. either at atmosphere or under pressure to promote the curing and crosslinking of the reactive endcaps to form a network of thermoset polyimides.

  9. Catalytic combustion of coal-derived liquids

    NASA Technical Reports Server (NTRS)

    Bulzan, D. L.; Tacina, R. R.

    1981-01-01

    A noble metal catalytic reactor was tested with three grades of SRC 2 coal derived liquids, naphtha, middle distillate, and a blend of three parts middle distillate to one part heavy distillate. A petroleum derived number 2 diesel fuel was also tested to provide a direct comparison. The catalytic reactor was tested at inlet temperatures from 600 to 800 K, reference velocities from 10 to 20 m/s, lean fuel air ratios, and a pressure of 3 x 10 to the 5th power Pa. Compared to the diesel, the naphtha gave slightly better combustion efficiency, the middle distillate was almost identical, and the middle heavy blend was slightly poorer. The coal derived liquid fuels contained from 0.58 to 0.95 percent nitrogen by weight. Conversion of fuel nitrogen to NOx was approximately 75 percent for all three grades of the coal derived liquids.

  10. Plant-derived nanostructures: types and applications

    EPA Science Inventory

    Plant-derived nanostructures and nanoparticles (NPs) have functional applications in numerous disciplines such as health care, food and feed, cosmetics, biomedical science, energy science, drug-gene delivery, environmental health, and so on. Consequently, it is imperative for res...

  11. 45 CFR 601.5 - Derivative classification.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION... information that is already classified, and marking the newly developed material consistent with the marking..., or who only apply classification markings derived from source material or as directed by...

  12. SCM Forcing Data Derived from NWP Analyses

    DOE Data Explorer

    Jakob, Christian

    2008-01-15

    Forcing data, suitable for use with single column models (SCMs) and cloud resolving models (CRMs), have been derived from NWP analyses for the ARM (Atmospheric Radiation Measurement) Tropical Western Pacific (TWP) sites of Manus Island and Nauru.

  13. 45 CFR 601.5 - Derivative classification.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL SCIENCE FOUNDATION CLASSIFICATION AND DECLASSIFICATION OF NATIONAL SECURITY INFORMATION § 601.5 Derivative classification. Distinct from “original” classification is the determination that information is in substance the same...

  14. Higher-derivative supergravity and moduli stabilization

    NASA Astrophysics Data System (ADS)

    Ciupke, David; Louis, Jan; Westphal, Alexander

    2015-10-01

    We review the ghost-free four-derivative terms for chiral superfields in N=1 supersymmetry and supergravity. These terms induce cubic polynomial equations of motion for the chiral auxiliary fields and correct the scalar potential. We discuss the different solutions and argue that only one of them is consistent with the principles of effective field theory. Special attention is paid to the corrections along flat directions which can be stabilized or destabilized by the higher-derivative terms. We then compute these higher-derivative terms explicitly for the type IIB string compactified on a Calabi-Yau orientifold with fluxes via Kaluza-Klein reducing the ( ?')3 R 4 corrections in ten dimensions for the respective N=1 Khler moduli sector. We prove that together with flux and the known ( ?')3-corrections the higher-derivative term stabilizes all Calabi-Yau manifolds with positive Euler number, provided the sign of the new correction is negative.

  15. Concise Derivation of the Rotational Partition Function.

    ERIC Educational Resources Information Center

    Hynne, F.; Andersen, Knud

    1979-01-01

    Derived is the classical partition function for the rotation of a rigid asymmetric molecule, by a transformation of variables in the phase integral circumventing the cumbersome manipulation of the canonical prescription. (Author/GA)

  16. MANGROVE-DERIVED NUTRIENTS AND CORAL REEFS

    EPA Science Inventory

    Understanding the consequences of the declining global cover of mangroves due to anthropogenic disturbance necessitates consideration of how mangrove-derived nutrients contribute to threatened coral reef systems. We sampled potential sources of organic matter and a suite of sessi...

  17. Frequency analysis of photoplethysmogram and its derivatives.

    PubMed

    Elgendi, Mohamed; Fletcher, Richard R; Norton, Ian; Brearley, Matt; Abbott, Derek; Lovell, Nigel H; Schuurmans, Dale

    2015-12-01

    There are a limited number of studies on heat stress dynamics during exercise using the photoplethysmogram (PPG). We investigate the PPG signal and its derivatives for heat stress assessment using Welch (non-parametric) and autoregressive (parametric) spectral estimation methods. The preliminary results of this study indicate that applying the first and second derivatives to PPG waveforms is useful for determining heat stress level using 20-s recordings. Interestingly, Welch's and Yule-Walker's methods in agreement that the second derivative is an improved detector for heat stress. In fact, both spectral estimation methods showed a clear separation in the frequency domain between measurements before and after simulated heat-stress induction when the second derivative is applied. Moreover, the results demonstrate superior performance of the Welch's method over the Yule-Walker's method in separating before and after the three simulated heat-stress inductions. PMID:26498064

  18. Future for Aero turbine derived cogeneration plants

    SciTech Connect

    Not Available

    1984-06-01

    Cogeneration installations in the Hague and Rotterdam in the Netherlands illustrate the growing emphasis on using highly efficient aero-derived gas turbines in energy conservation schemes such as district heating and power generation.

  19. Perspectives on biologically active camptothecin derivatives.

    PubMed

    Liu, Ying-Qian; Li, Wen-Qun; Morris-Natschke, Susan L; Qian, Keduo; Yang, Liu; Zhu, Gao-Xiang; Wu, Xiao-Bing; Chen, An-Liang; Zhang, Shao-Yong; Nan, Xiang; Lee, Kuo-Hsiung

    2015-07-01

    Camptothecins (CPTs) are cytotoxic natural alkaloids that specifically target DNA topoisomerase I. Research on CPTs has undergone a significant evolution from the initial discovery of CPT in the late 1960s through the study of synthetic small-molecule derivatives to investigation of macromolecular constructs and formulations. Over the past years, intensive medicinal chemistry efforts have generated numerous CPT derivatives. Three derivatives, topotecan, irinotecan, and belotecan, are currently prescribed as anticancer drugs, and several related compounds are now in clinical trials. Interest in other biological effects, besides anticancer activity, of CPTs is also growing exponentially, as indicated by the large number of publications on the subject during the last decades. Therefore, the main focus of the present review is to provide an ample but condensed overview on various biological activities of CPT derivatives, in addition to continued up-to-date coverage of anticancer effects. PMID:25808858

  20. Cytotoxic bioactivity of some phenylpropanoic acid derivatives.

    PubMed

    Reta, Guillermo F; Tonn, Carlos E; Ríos-Luci, Carla; León, Leticia G; Pérez-Roth, Eduardo; Padrón, José M; Donadel, Osvaldo J

    2012-10-01

    In this study, we synthesized a series of phenylpropanoic acid derivatives based on modifications at four selected points of the molecular scaffold. The in vitro antiproliferative activities of the compounds were examined in representative human solid tumor cell lines. A SAR was established pointing out the relevance of the substituents. The best activity profiles were obtained for the derivatives bearing more lipophilic esters (GI50 3.1-21 microM). PMID:23157005

  1. Antihypertensive peptides derived from food proteins.

    PubMed

    Yamamoto, N

    1997-01-01

    This paper reviews the angiotensin I converting enzyme inhibitory peptides originated from food materials and enzymatic hydrolysate of different kinds of proteins. Focus was put on the peptides derived from milk casein by the action of the proteolytic system of lactic acid bacteria. Some of the peptides exhibit significant antihypertensive effects in spontaneously hypertensive rats. Some new topics relating to these antihypertensive peptides are introduced. The possible significance of bioactive peptides derived from food in vivo is also discussed. PMID:9216248

  2. Derived Transformation of Children's Pregambling Game Playing

    PubMed Central

    Dymond, Simon; Bateman, Helena; Dixon, Mark R

    2010-01-01

    Contemporary behavior-analytic perspectives on gambling emphasize the impact of verbal relations, or derived relational responding and the transformation of stimulus functions, on the initiation and maintenance of gambling. Approached in this way, it is possible to undertake experimental analysis of the role of verbal/mediational variables in gambling behavior. The present study therefore sought to demonstrate the ways new stimuli could come to have functions relevant to gambling without those functions being trained directly. Following a successful derived-equivalence-relations test, a simulated board game established high- and low-roll functions for two concurrently presented dice labelled with members of the derived relations. During the test for derived transformation, children were reexposed to the board game with dice labelled with indirectly related stimuli. All participants except 1 who passed the equivalence relations test selected the die that was indirectly related to the trained high-roll die more often than the die that was indirectly related to low-roll die, despite the absence of differential outcomes. All participants except 3 also gave the derived high-roll die higher liking ratings than the derived low-roll die. The implications of the findings for behavior-analytic research on gambling and the development of verbally-based interventions for disordered gambling are discussed. PMID:21541176

  3. Derived transformation of children's pregambling game playing.

    PubMed

    Dymond, Simon; Bateman, Helena; Dixon, Mark R

    2010-11-01

    Contemporary behavior-analytic perspectives on gambling emphasize the impact of verbal relations, or derived relational responding and the transformation of stimulus functions, on the initiation and maintenance of gambling. Approached in this way, it is possible to undertake experimental analysis of the role of verbal/mediational variables in gambling behavior. The present study therefore sought to demonstrate the ways new stimuli could come to have functions relevant to gambling without those functions being trained directly. Following a successful derived-equivalence-relations test, a simulated board game established high- and low-roll functions for two concurrently presented dice labelled with members of the derived relations. During the test for derived transformation, children were reexposed to the board game with dice labelled with indirectly related stimuli. All participants except 1 who passed the equivalence relations test selected the die that was indirectly related to the trained high-roll die more often than the die that was indirectly related to low-roll die, despite the absence of differential outcomes. All participants except 3 also gave the derived high-roll die higher liking ratings than the derived low-roll die. The implications of the findings for behavior-analytic research on gambling and the development of verbally-based interventions for disordered gambling are discussed. PMID:21541176

  4. A newly synthesized thiazole derivative as a fluoride ion chemosensor: Naked-eye, spectroscopic, electrochemical and NMR studies

    NASA Astrophysics Data System (ADS)

    Sar?gney, Ahmet Burak; Saf, Ahmet zgr; Co?kun, Ahmet

    2014-07-01

    2,3-Indoledione 3-thiosemicarbazone (TSCI) and a novel compound 3-(2-(4-(4-phenoxyphenyl)thiazol-2-yl)hydrazono)indolin-2-one (FTHI) were synthesized with high yield and characterized by spectroscopic techniques. The complexation behaviors of TSCI and FTHI for various anionic species (F-, Cl-, Br-, I-, NO2-, NO3-, BzO-, HSO4-, ClO4-) in CH3CN were investigated and compared by UV-vis spectroscopy, cyclic voltammetry and 1H NMR titration techniques. FTHI showed high degree of selectivity for fluoride over other anions. This selectivity could be easily observed by the naked eye, indicating that FTHI is potential colorimetric sensor for fluoride anion.

  5. Synthesis, X-ray, DFT and photophysical properties of some new ferrocenyl hydrazono thiazolidin-4-ones and their derivatives

    NASA Astrophysics Data System (ADS)

    Gautam, Deepika; Chaudhary, R. P.

    2015-05-01

    Cyclocondensation of thiosemicarbazone of 2-acetylferrocene with α-haloacids and α-haloketones afford new ferrocenyl hydrazono thiazolidin-4-ones and ferrocenyl hydrazono thiazoles respectively. Ferrocenyl hydrazono thiazolidin-4-one is easily converted into enamino ketone with N,N-dimethylformamide dimethyl acetal (DMF-DMA). The compounds were characterized by spectroscopic means and the structure of the new ferrocenyl hydrazono thiazolidin-4-one (3a) was determined by means of X-ray crystallography. The photophysical properties of these compounds were studied by means of UV/visible absorption spectroscopy and fluorescence spectroscopy. Density functional theory (DFT) calculations have been carried out with Gaussian 09W using B3LYP density functional method and 6-31G (d) basis set. 1H and 13C Nuclear Magnetic Resonance (NMR) have been calculated and correlated with experimental results. Antimicrobial activity studies of some new compounds have been reported.

  6. Crystallisation and crystal forms of carbohydrate derivatives

    NASA Astrophysics Data System (ADS)

    Lennon, Lorna

    This thesis is focused on the synthesis and solid state analysis of carbohydrate derivatives, including many novel compounds. Although the synthetic chemistry surrounding carbohydrates is well established in the literature, the crystal chemistry of carbohydrates is less well studied. Therefore this research aims to improve understanding of the solid state properties of carbohydrate derivatives through gaining more information on their supramolecular bonding. Chapter One focuses on an introduction to the solid state of organic compounds, with a background to crystallisation, including issues that can arise during crystal growth. Chapter Two is based on glucopyranuronate derivatives which are understudied in terms of their solid state forms. This chapter reports on the formation of novel glucuronamides and utilising the functionality of the amide bond for crystallisation. TEMPO oxidation was completed to form glucopyranuronates by oxidation of the primary alcohol groups of glucosides to the carboxylic acid derivatives, to increase functionality for enhanced crystal growth. Chapter Three reports on the synthesis of glucopyranoside derivatives by O-glycosylation reactions and displays crystal structures, including a number of previously unsolved acetate protected and deprotected crystal structures. More complex glycoside derivatives were also researched in an aim to study the resultant supramolecular motifs. Chapter Four contains the synthesis of aryl cellobioside derivatives including the novel crystal structures that were solved for the acetate protected and deprotected compounds. Research was carried out to determine if 1-deoxycellodextrins could act as putative isostructures for cellulose. Our research displays the presence of isostructural references with 1-deoxycellotriose shown to be similar to cellulose III11, 1-deoxycellotetraose correlates with cellulose IV11 and 1-deoxycellopentose shows isostructurality similar to that of cellulose II. Chapter Five contains the full experimental details and spectral characterisation of all novel compounds synthesised in this project and relevant crystallographic information.

  7. Analytic computation of energy derivatives - Relationships among partial derivatives of a variationally determined function

    NASA Technical Reports Server (NTRS)

    King, H. F.; Komornicki, A.

    1986-01-01

    Formulas are presented relating Taylor series expansion coefficients of three functions of several variables, the energy of the trial wave function (W), the energy computed using the optimized variational wave function (E), and the response function (lambda), under certain conditions. Partial derivatives of lambda are obtained through solution of a recursive system of linear equations, and solution through order n yields derivatives of E through order 2n + 1, extending Puley's application of Wigner's 2n + 1 rule to partial derivatives in couple perturbation theory. An examination of numerical accuracy shows that the usual two-term second derivative formula is less stable than an alternative four-term formula, and that previous claims that energy derivatives are stationary properties of the wave function are fallacious. The results have application to quantum theoretical methods for the computation of derivative properties such as infrared frequencies and intensities.

  8. Structure Activity Relationship of Brevenal Hydrazide Derivatives

    PubMed Central

    Goodman, Allan; McCall, Jennifer R.; Jacocks, Henry M.; Thompson, Alysha; Baden, Daniel; Abraham, William M.; Bourdelais, Andrea

    2014-01-01

    Brevenal is a ladder frame polyether produced by the dinoflagellate Karenia brevis. This organism is also responsible for the production of the neurotoxic compounds known as brevetoxins. Ingestion or inhalation of the brevetoxins leads to adverse effects such as gastrointestinal maladies and bronchoconstriction. Brevenal shows antagonistic behavior to the brevetoxins and shows beneficial attributes when administered alone. For example, in an asthmatic sheep model, brevenal has been shown to increase tracheal mucosal velocity, an attribute which has led to its development as a potential treatment for Cystic Fibrosis. The mechanism of action of brevenal is poorly understood and the exact binding site has not been elucidated. In an attempt to further understand the mechanism of action of brevenal and potentially develop a second generation drug candidate, a series of brevenal derivatives were prepared through modification of the aldehyde moiety. These derivatives include aliphatic, aromatic and heteroaromatic hydrazide derivatives. The brevenal derivatives were tested using in vitro synaptosome binding assays to determine the ability of the compounds to displace brevetoxin and brevenal from their native receptors. A sheep inhalation model was used to determine if instillation of the brevenal derivatives resulted in bronchoconstriction. Only small modifications were tolerated, with larger moieties leading to loss of affinity for the brevenal receptor and bronchoconstriction in the sheep model. PMID:24686558

  9. New steroid derivative with hypoglycemic activity

    PubMed Central

    Lauro, Figueroa-Valverde; Francisco, Díaz-Cedillo; Lenin, Hau-Heredia; Elodia, García-Cervera; Eduardo, Pool-Gómez; Marcela, Rosas-Nexticapa; Bety, Sarabia-Alcocer

    2014-01-01

    Data indicates that some steroid derivatives may induce changes on glucose levels; nevertheless, data are very confusing. Therefore, more pharmacological data are needed to characterize the activity induced by the steroid derivatives on glucose levels. The aim of this study was to synthesize a new steroid derivative for evaluate its hypoglycemic activity. The effects of steroid derivative on glucose concentration were evaluated in a diabetic animal model using glibenclamide and metformin as controls. In addition, the pregnenolone-dihydrotestosterone conjugate was bound to Tc-99m using radioimmunoassay methods, to evaluate the pharmacokinetics of the steroid derivative over time. The results showed that the pregnenolone-dihydrotestosterone conjugate induces changes on the glucose levels in similar form than glibenclamide. Other data showed that the biodistribution of Tc-99m-steroid derivativein brain was higher in comparison with spleen, stomach, intestine liver and kidney. In conclusion, the pregnenolone-dihydrotestosterone conjugate exerts hypoglycemic activity and this phenomenon could depend of its physicochemical properties which could be related to the degree of lipophilicity of the steroidderivative. PMID:25550906

  10. Structure activity relationship of brevenal hydrazide derivatives.

    PubMed

    Goodman, Allan; McCall, Jennifer R; Jacocks, Henry M; Thompson, Alysha; Baden, Daniel; Abraham, William M; Bourdelais, Andrea

    2014-04-01

    Brevenal is a ladder frame polyether produced by the dinoflagellate Karenia brevis. This organism is also responsible for the production of the neurotoxic compounds known as brevetoxins. Ingestion or inhalation of the brevetoxins leads to adverse effects such as gastrointestinal maladies and bronchoconstriction. Brevenal shows antagonistic behavior to the brevetoxins and shows beneficial attributes when administered alone. For example, in an asthmatic sheep model, brevenal has been shown to increase tracheal mucosal velocity, an attribute which has led to its development as a potential treatment for Cystic Fibrosis. The mechanism of action of brevenal is poorly understood and the exact binding site has not been elucidated. In an attempt to further understand the mechanism of action of brevenal and potentially develop a second generation drug candidate, a series of brevenal derivatives were prepared through modification of the aldehyde moiety. These derivatives include aliphatic, aromatic and heteroaromatic hydrazide derivatives. The brevenal derivatives were tested using in vitro synaptosome binding assays to determine the ability of the compounds to displace brevetoxin and brevenal from their native receptors. A sheep inhalation model was used to determine if instillation of the brevenal derivatives resulted in bronchoconstriction. Only small modifications were tolerated, with larger moieties leading to loss of affinity for the brevenal receptor and bronchoconstriction in the sheep model. PMID:24686558

  11. Microscopically derived free energy of dislocations

    NASA Astrophysics Data System (ADS)

    Kooiman, M.; Htter, M.; Geers, M. G. D.

    2015-05-01

    The dynamics of large amounts of dislocations is the governing mechanism in metal plasticity. The free energy of a continuous dislocation density profile plays a crucial role in the description of the dynamics of dislocations, as free energy derivatives act as the driving forces of dislocation dynamics. In this contribution, an explicit expression for the free energy of straight and parallel dislocations with different Burgers vectors is derived. The free energy is determined using systematic coarse-graining techniques from statistical mechanics. The starting point of the derivation is the grand-canonical partition function derived in an earlier work, in which we accounted for the finite system size, discrete glide planes and multiple slip systems. In this paper, the explicit free energy functional of the dislocation density is calculated and has, to the best of our knowledge, not been derived before in the present form. The free energy consists of a mean-field elastic contribution and a local defect energy, that can be split into a statistical and a many-body contribution. These depend on the density of positive and negative dislocations on each slip system separately, instead of GND-based quantities only. Consequently, a crystal plasticity model based on the here obtained free energy, should account for both statistically stored and geometrically necessary dislocations.

  12. Numerical derivative techniques for trajectory optimization

    NASA Technical Reports Server (NTRS)

    Hallman, Wayne P.

    1990-01-01

    The adoption of robust numerical optimization techniques in trajectory simulation programs has resulted in powerful design and analysis tools. These trajectory simulation/optimization programs are widely used, and a representative list includes the GTS system, the POST program, and newer collocation methods such as OTIS and FONPAC. All of these programs rely on optimization algorithms which require objective function and constraint gradient data during the iteration process. However, most trajectory optimization problems lack simple analytical expressions for these derivatives. In the general case a function evaluation involves integrating aerodynamic, propulsive, and gravity forces over multiple trajectory phases with complex control models. With the newer collocation methods, the integration is replaced by defect constraints and cubic approximations for the state. While analytic gradient expressions can sometimes be derived for trajectory optimization problems, the derivation is cumbersome, time consuming, and prone to mistakes. Fortunately, an alternate method exists for the gradient evaluation, namely finite difference approximations. In this paper some finite difference gradient techniques developed for use with the GTS system are presented. These techniques include methods for computing first and second partial derivatives of single and multiple sets of functions. A key feature of these methods is an error control mechanism which automatically adjusts the perturbation size to obtain accurate derivative values.

  13. Chromone derivatives from a sponge-derived strain of the fungus Corynespora cassiicola.

    PubMed

    Zhao, Dong-Lin; Shao, Chang-Lun; Gan, Li-She; Wang, Mei; Wang, Chang-Yun

    2015-02-27

    Twelve new chromone derivatives, corynechromones A-L (1-12), were isolated from the sponge-derived fungus Corynespora cassiicola XS-200900I7. Among them, 1/2, 3/4, 5/6, and 7/8 were pairs of epimers. The planar structures were determined by extensive NMR spectroscopic data. The absolute configurations of 1-10 were assigned by the modified Mosher's method and TDDFT ECD calculations together with comparison of their CD spectra. These are the first chromone derivatives reported from the genus Corynespora. A possible rule to determine the absolute configurations at C-2 in chromone derivatives by CD was proposed. PMID:25594263

  14. Second derivatives for approximate spin projection methods

    SciTech Connect

    Thompson, Lee M.; Hratchian, Hrant P.

    2015-02-07

    The use of broken-symmetry electronic structure methods is required in order to obtain correct behavior of electronically strained open-shell systems, such as transition states, biradicals, and transition metals. This approach often has issues with spin contamination, which can lead to significant errors in predicted energies, geometries, and properties. Approximate projection schemes are able to correct for spin contamination and can often yield improved results. To fully make use of these methods and to carry out exploration of the potential energy surface, it is desirable to develop an efficient second energy derivative theory. In this paper, we formulate the analytical second derivatives for the Yamaguchi approximate projection scheme, building on recent work that has yielded an efficient implementation of the analytical first derivatives.

  15. Immunosuppressive decalin derivatives from red yeast rice.

    PubMed

    Zhu, Lin; Lu, Jing-Guang; Li, Ting; Zhu, Guo-Yuan; Han, Quan-Bin; Hsiao, Wen-Luan; Liu, Liang; Jiang, Zhi-Hong

    2012-04-27

    Five new decalin derivatives (1-5), together with two known compounds (6 and 7), were isolated from the ethyl acetate extract of red yeast rice. Their structures were elucidated by means of NMR and mass spectroscopic analyses. Monascusic lactone A (1) is the first reported naturally occurring decalin derivative possessing a spiro lactone at the C-1 position. The immunosuppressive effects of all these isolates (1-7) on human T cell proliferation were investigated, and all, especially monascusic acids B (2), C (3), D (4), and A (6) and heptaketide (7), suppressed human T cell proliferation in a dose-dependent manner from 10 to 100 μM. This is the first report on the immunosuppressive activity of decalin derivatives. PMID:22394155

  16. Delayed feedback of sampled higher derivatives.

    PubMed

    Insperger, Tamas; Stepan, Gabor; Turi, Janos

    2010-01-28

    Systems where the present rate of change of the state depends on the past values of the higher rates of change of the state are described by so-called advanced functional differential equations (AFDEs). In an AFDE, the highest derivative of the state-space coordinate appears with delayed argument only. The corresponding linearized equations are always unstable with infinitely many unstable poles, and are rarely related to practical applications due to their inherently implicit nature. In this paper, one of the simplest AFDEs, a linear scalar first-order system, is considered with the delayed feedback of the second derivative of the state in the presence of sampling in the feedback loop (i.e. in the case of digital control). It is shown that sampling of the feedback may stabilize the originally infinitely unstable system for certain parameter combinations. The result explains the stable behaviour of certain dynamical systems with feedback delay in the highest derivative. PMID:20008412

  17. Second derivatives for approximate spin projection methods

    NASA Astrophysics Data System (ADS)

    Thompson, Lee M.; Hratchian, Hrant P.

    2015-02-01

    The use of broken-symmetry electronic structure methods is required in order to obtain correct behavior of electronically strained open-shell systems, such as transition states, biradicals, and transition metals. This approach often has issues with spin contamination, which can lead to significant errors in predicted energies, geometries, and properties. Approximate projection schemes are able to correct for spin contamination and can often yield improved results. To fully make use of these methods and to carry out exploration of the potential energy surface, it is desirable to develop an efficient second energy derivative theory. In this paper, we formulate the analytical second derivatives for the Yamaguchi approximate projection scheme, building on recent work that has yielded an efficient implementation of the analytical first derivatives.

  18. Dielectric transition of polyacrylonitrile derived carbon nanofibers

    NASA Astrophysics Data System (ADS)

    Li, Jiangling; Su, Shi; Zhou, Lei; Abbot, Andrew M.; Ye, Haitao

    2014-09-01

    The dielectric behavior of polyacrylonitrile derived carbon nanofibers formed at different carbonization temperatures was investigated using impedance spectroscopy. The impedance data are presented in the form of Cole-Cole plots and four equivalent electrical circuits are derived. It is found that by increasing carbonization temperature from 500 to 800 °C, a strong capacitive element in the parallel equivalent circuit is transformed into an inductive element, while the contact resistance and parallel resistance are significantly decreased. Along with the morphological and chemical structural evolution, respectively witnessed by scanning electron microscopy and Raman spectroscopy, the dielectric transition deduced from the transformation of electrical circuits can be correlated to the proposed microstructural changes of polyacrylonitrile derived carbon nanofibers and the interaction/interference among them.

  19. A geometric derivation of Kane's equations

    NASA Technical Reports Server (NTRS)

    Storch, Joel; Gates, Stephen

    1989-01-01

    A geometrically-based derivation of Kane's dynamical equations is presented. Equations for both holonomic and nonholonomic systems are derived by considering the system's motion in a hypersurface determined from the equations relating Cartesian to generalized coordinates. Using vector space methods, the equations of motion are projected onto the tangent plane to the hypersurface. In the course of this construction, a requirement on the transformation between generalized and Cartesian coordinates is revealed that is often overlooked. This restriction is then shown to be a necessary and sufficient condition for the invertibility of the coefficient matrix of the generalized accelerations appearing in Kane's dynamical equations. Although less succinct than the traditional approach, the present derivation offers some insight into the physics embodied in Kane's equations and appears as a natural generalization of methods used in elementary problems.

  20. Derivative expansion of the effective action

    SciTech Connect

    Cheyette, O.

    1987-04-01

    This paper describes some methods for calculating derivative terms in the one loop effective action for a quantum field theory. The functional approach and background field method are first used to derive the general form of the one loop determinant. Then the determinant is expanded in powers of derivatives of the background fields. The form of this expansion is described for the simple case of an interacting scalar field, and then for the more complicated problem of a non-abelian gauge field. Finally, the expansion is applied to the task of calculating Higgs mass dependent effects in the Glashow-Weinberg-Salam model, and all terms which grow with the Higgs mass M/sub H/ are found in the one loop approximation. The result of this calculation is used to find the dependence of the gauge boson mass ratio rho on M/sub H/, and also to estimate the size of corrections to W and Z scattering theorems.

  1. Halogenated coumarin derivatives as novel seed protectants.

    PubMed

    Brooker, N; Windorski, J; Bluml, E

    2008-01-01

    Development of new and improved antifungal compounds that are target-specific is backed by a strong Federal, public and commercial mandate. Many plant-derived chemicals have proven fungicidal properties, including the coumarins (1,2-Benzopyrone) found in a variety of plants such as clover, sweet woodruff and grasses. Preliminary research has shown the coumarins to be a highly active group of molecules with a wide range of antimicrobial activity against both fungi and bacteria. It is believed that these cyclic compounds behave as natural pesticidal defence molecules for plants and they represent a starting point for the exploration of new derivative compounds possessing a range of improved antifungal activity. Within this study, derivatives of coumarin that were modified with halogenated side groups were screened for their antifungal activity against a range of soil-borne plant pathogenic fungi. Fungi included in this in vitro screen included Macrophomina phaseolina (charcoal rot), Phytophthora spp. (damping off and seedling rot), Rhizoctonia spp. (damping off and root rot) and Pythium spp. (seedling blight), four phylogenetically diverse and economically important plant pathogens. Studies indicate that these halogenated coumarin derivatives work very effectively in vitro to inhibit fungal growth and some coumarin derivatives have higher antifungal activity and stability as compared to the original coumarin compound alone. The highly active coumarin derivatives are brominated, iodinated and chlorinated compounds and results suggest that besides being highly active, very small amounts can be used to achieve LD100 rates. In addition to the in vitro fungal inhibition assays, results of polymer seed coating compatibility and phytotoxicity testing using these compounds as seed treatments will also be reported. These results support additional research in this area of natural pesticide development. PMID:19226745

  2. Derivation of wildlife values for mercury.

    PubMed

    Nichols, J; Bradbury, S; Swartout, J

    1999-01-01

    A procedure has been developed to estimate surface water concentrations of toxicants ("wildlife values") that will protect the viability of wildlife populations associated with aquatic resources. This procedure was designed primarily to protect piscivorous birds and mammals from compounds that bioaccumulate in fish and was used in the Great Lakes Water Quality Initiative (GLI) to calculate wildlife values (WV) for mercury, DDT/DDE, total polychlorinated biphenyls (PCBs), and 2,3,7,8-tetrachlorodibenzodioxin (TCDD). Published in 1995, and expressed as total mercury in unfiltered water, the final wildlife value (WVf) for mercury derived in the GLI was 1300 pg Hg/L. This value was selected as the wildlife criterion (WC) for mercury in the Great Lakes basin. A second WVf for mercury was derived in 1997 as part of a Congressionally mandated report on airborne mercury emissions. These calculations were based upon mercury speciation data that were largely unavailable when the GLI was developed. Important features of the WVf in the Report to Congress include its calculation on a dissolved methylmercury basis and a reliance on field data to estimate fish bioaccumulation factors. Calculated as methylmercury in filtered water, the WVf derived in the report is 50 pg Hg/L (equivalent to 54 pg MeHg/L). A comparison of WV in the GLI and the Report to Congress requires that average values be specified for mercury speciation in natural systems. Based on this information, the WVf given in the report corresponds to a value of 910 pg Hg/L, as total mercury in unfiltered water, or about 70% of the WVf derived in the GLI. In this article we describe the algorithm used to derive WV in the GLI and the Report to Congress and review its application to mercury. Scientific uncertainties in deriving WV, particularly as they apply to mercury, are critically examined. PMID:10596301

  3. Gauge fixing in higher-derivative gravity

    NASA Astrophysics Data System (ADS)

    Bartoli, A.; Julve, J.; Snchez, E. J.

    1999-07-01

    Linearized 4-derivative gravity with a general gauge-fixing term is considered. By a Legendre transform and a suitable diagonalization procedure it is cast into a second-order equivalent form where the nature of the physical degrees of freedom, the gauge ghosts, the Weyl ghosts and the intriguing `third ghosts', characteristic to higher-derivative theories, is made explicit. The symmetries of the theory and the structure of the compensating Faddeev-Popov ghost sector exhibit non-trivial peculiarities. The unitarity breaking negative-norm Weyl ghosts, already present in the diff-invariant theory, are out of the reach of the ghost cancellation BRST mechanism.

  4. High ethanol producing derivatives of Thermoanaerobacter ethanolicus

    DOEpatents

    Ljungdahl, L.G.; Carriera, L.H.

    1983-05-24

    Derivatives of the newly discovered microorganism Thermoanaerobacter ethanolicus which under anaerobic and thermophilic conditions continuously ferment substrates such as starch, cellobiose, glucose, xylose and other sugars to produce recoverable amounts of ethanol solving the problem of fermentations yielding low concentrations of ethanol using the parent strain of the microorganism Thermoanaerobacter ethanolicus are disclosed. These new derivatives are ethanol tolerant up to 10% (v/v) ethanol during fermentation. The process includes the use of an aqueous fermentation medium, containing the substrate at a substrate concentration greater than 1% (w/v).

  5. Terpenes from Marine-Derived Fungi

    PubMed Central

    Ebel, Rainer

    2010-01-01

    Terpenes from marine-derived fungi show a pronounced degree of structural diversity, and due to their interesting biological and pharmacological properties many of them have aroused interest from synthetic chemists and the pharmaceutical industry alike. The aim of this paper is to give an overview of the structural diversity of terpenes from marine-derived fungi, highlighting individual examples of chemical structures and placing them in a context of other terpenes of fungal origin. Wherever possible, information regarding the biological activity is presented. PMID:20948911

  6. The derivative of a continued fraction

    SciTech Connect

    Bowman, Kimiko o

    2009-01-01

    The paper considers second order continued fractions associated with (I) the Psi function {psi}(z), (II) the continued fraction component in ln {Gamma}(z) due to Stieltjes. The second order sequences k*{sub s}/k{sub s} provide approximants, some of which are remarkably close. In addition a series form for the convergent {chi}{sub s}={omega}{sub s} associated with a continued fraction provides an expression for the derivatives of a continued fraction. The implementation uses a Maple code for derivatives.

  7. Special relativity derived from spacetime magma.

    PubMed

    Greensite, Fred

    2014-01-01

    We present a derivation of relativistic spacetime largely untethered from specific physical considerations, in constrast to the many physically-based derivations that have appeared in the last few decades. The argument proceeds from the inherent magma (groupoid) existing on the union of spacetime frame components [Formula: see text] and Euclidean [Formula: see text] which is consistent with an "inversion symmetry" constraint from which the Minkowski norm results. In this context, the latter is also characterized as one member of a class of "inverse norms" which play major roles with respect to various unital [Formula: see text]-algebras more generally. PMID:24959889

  8. Structural studies of 4-aminoantipyrine derivatives

    NASA Astrophysics Data System (ADS)

    Cunha, Silvio; Oliveira, Shana M.; Rodrigues, Manoel T.; Bastos, Rodrigo M.; Ferrari, Jailton; de Oliveira, Cecília M. A.; Kato, Lucília; Napolitano, Hamilton B.; Vencato, Ivo; Lariucci, Carlito

    2005-10-01

    Reaction of 4-aminoantipyrine with acetylacetone, ethyl acetoacetate, benzoyl isothiocyanate, phenyl isothiocyanate, maleic anhydride and methoxymethylene Meldrum's acid afforded a series of new antipyrine derivatives. The antibacterial activity of the synthesized compounds against Micrococcus luteus ATCC 9341, Staphilococcus aureus ATCC 29737, and Escherichia coli ATCC 8739 was evaluated and the minimal inhibitory concentration determined. Modest activity was found only to the maleamic acid obtained from the reaction of 4-aminoantipyrine and maleic anhydride. 1H NMR investigation of this maleamic acid showed that it is slowly converted to the corresponding toxic maleimide. The structures of three derivatives were determined by X-ray diffraction analysis.

  9. Derivation of Ashtekar variables from tetrad gravity

    NASA Astrophysics Data System (ADS)

    Henneaux, M.; Nelson, J. E.; Schomblond, C.

    1989-01-01

    The new gravitational variables introduced recently by Ashtekar are derived from the standard tetrad gravity formalism with full local Lorentz invariance. This is done by a succession of canonical transformations, which involve as a first step the transition from arbitrary tetrads to three-dimensional triads and pure gauge boost variables. It is then shown that the weighted contravariant triads and mixed components of the extrinsic curvature are also canonically conjugate. Finally, the new variables are explicitly derived and proved to be canonical because of a remarkable identity obeyed by the spatial spin connection in three dimensions.

  10. Hydrogermylation of itaconic and sorbic derivatives

    SciTech Connect

    Gar, T.K.; Viktorov, N.A.; Nosova, V.M.; Kisin, A.V.; Ivashchenko, D.A.; Popkov, M.K.; Mironov, V.F.

    1987-10-10

    We have investigated the reactions of trichlorogermane with itaconic acid and its derivatives and also with derivatives of sorbic acid. It was shown that the acid chlorides and the anhydride of itaconic acid readily undergo addition with the trichlorogermane ether complex. The structures of the compounds obtained were determined by means of /sup 1/H and /sup 13/C NMR spectroscopy with the use of model compounds: 3-butenoyl chloride, methyl 3-butenoate, crotonoyl chloride, methyl crotonate, and products of the addition of trichlorogermane ether complex to the latter.

  11. New coumarin derivatives as carbonic anhydrase inhibitors.

    PubMed

    Karataş, Mert Olgun; Alici, Bülent; Cakir, Umit; Cetinkaya, Engin; Demir, Dudu; Ergün, Adem; Gençer, Nahit; Arslan, Oktay

    2014-06-01

    In the current study, a series of 4-chloromethyl-7-hydroxy-coumarin derivatives containing imidazolium, benzimidazolium, bisbenzimidazolium and quaternary ammonium salts were synthesized, characterized and the inhibition effects of the derivatives on human carbonic anhydrases (hCA I and hCA II) were investigated as in vitro. Structures of these coumarins were confirmed by FT-IR, (1)H NMR, (13)C NMR and LC-MS analyses. Structure activity relationship study showed that 3d (IC50: 79 μM for hCA I and 88 μM for hCA II) performed higher inhibitory activity than others. PMID:23656671

  12. Elevation Derivatives for Mojave Desert Tortoise Habitat

    USGS Publications Warehouse

    Wallace, Cynthia S.A.; Gass, Leila

    2008-01-01

    This report describes the methods used to derive various elevation-derivative grids that were inputted to the Mojave Desert Tortoise Habitat model (L. Gass and others, unpub. data). These grids, which capture information on surface roughness and topographic characteristics, are a subset of the environmental datasets evaluated for the tortoise habitat model. This habitat model is of major importance to the U.S. Fish and Wildlife Service, which is charged with management of this threatened population, including relocating displaced tortoises to areas identified as suitable habitat.

  13. Special Relativity Derived from Spacetime Magma

    PubMed Central

    Greensite, Fred

    2014-01-01

    We present a derivation of relativistic spacetime largely untethered from specific physical considerations, in constrast to the many physically-based derivations that have appeared in the last few decades. The argument proceeds from the inherent magma (groupoid) existing on the union of spacetime frame components and Euclidean which is consistent with an inversion symmetry constraint from which the Minkowski norm results. In this context, the latter is also characterized as one member of a class of inverse norms which play major roles with respect to various unital -algebras more generally. PMID:24959889

  14. Antiretroviral (HIV-1) activity of azulene derivatives.

    PubMed

    Peet, Julia; Selyutina, Anastasia; Bredihhin, Aleksei

    2016-04-15

    The antiretroviral activity of azulene derivatives was detected for the first time. A series of eighteen diversely substituted azulenes was synthesized and tested in vitro using HIV-1 based virus-like particles (VLPs) and infectious HIV-1 virus in U2OS and TZM-bl cell lines. Among the compounds tested, the 2-hydroxyazulenes demonstrated the most significant activity by inhibiting HIV-1 replication with IC50 of 2-10 and 8-20μM for the VLPs and the infectious virus, respectively. These results indicate that azulene derivatives may be potentially useful candidates for the development of antiretroviral agents. PMID:26964674

  15. High ethanol producing derivatives of Thermoanaerobacter ethanolicus

    DOEpatents

    Ljungdahl, Lars G. (Athens, GA); Carriera, Laura H. (Athens, GA)

    1983-01-01

    Derivatives of the newly discovered microorganism Thermoanaerobacter ethanolicus which under anaerobic and thermophilic conditions continuously ferment substrates such as starch, cellobiose, glucose, xylose and other sugars to produce recoverable amounts of ethanol solving the problem of fermentations yielding low concentrations of ethanol using the parent strain of the microorganism Thermoanaerobacter ethanolicus are disclosed. These new derivatives are ethanol tolerant up to 10% (v/v) ethanol during fermentation. The process includes the use of an aqueous fermentation medium, containing the substrate at a substrate concentration greater than 1% (w/v).

  16. SYNTHESIS AND CHARACTERIZATION OF SOME ORGANIC CARBONATES DERIVED FROM VEGETABLE OILS AND THEIR DERIVATIVES

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Vegetable oils, their derivatives, and glycerin represent renewable raw materials that are firmly established components in many industrial products. Their use continues to be of interest to many researchers and the development of approaches to functionalize these compounds to derive oleochemicals ...

  17. Study on resist performance of chemically amplified molecular resist based on noria derivative and calixarene derivative

    NASA Astrophysics Data System (ADS)

    Yamamoto, Hiroki; Kudo, Hiroto; Kozawa, Takahiro

    2014-03-01

    Novel resist materials are required for lithographic processing with ionization radiation such as extreme ultraviolet (EUV) and electron beam (EB) exposure tool. In this study, we developed positive-tone chemically amplified molecular resists based on noria derivatives and calixarene derivatives and evaluated the lithographic performance using EUV and EB. We make clear that a small change in modification of noria resists can cause a significant change of sensitivity. Especially, it is useful for the improvement of resist sensitivities to use protecting groups such as 2-acetyloxy-2-methyladamantyl ester (AD) groups and ethoxy groups. Also, novel calixarene derivative such as pillar[5]arene protected by AD showed a semi-isolated pattern with the line width of 40 nm (pitch: 100nm). Noria derivatives and calixarene derivative resists were promising candidates because of high sensitivity, high resolution and etch durability similar to conventional resist such as ZEP 520A and UVIII.

  18. Robust Derivation of Risk Reduction Strategies

    NASA Technical Reports Server (NTRS)

    Richardson, Julian; Port, Daniel; Feather, Martin

    2007-01-01

    Effective risk reduction strategies can be derived mechanically given sufficient characterization of the risks present in the system and the effectiveness of available risk reduction techniques. In this paper, we address an important question: can we reliably expect mechanically derived risk reduction strategies to be better than fixed or hand-selected risk reduction strategies, given that the quantitative assessment of risks and risk reduction techniques upon which mechanical derivation is based is difficult and likely to be inaccurate? We consider this question relative to two methods for deriving effective risk reduction strategies: the strategic method defined by Kazman, Port et al [Port et al, 2005], and the Defect Detection and Prevention (DDP) tool [Feather & Cornford, 2003]. We performed a number of sensitivity experiments to evaluate how inaccurate knowledge of risk and risk reduction techniques affect the performance of the strategies computed by the Strategic Method compared to a variety of alternative strategies. The experimental results indicate that strategies computed by the Strategic Method were significantly more effective than the alternative risk reduction strategies, even when knowledge of risk and risk reduction techniques was very inaccurate. The robustness of the Strategic Method suggests that its use should be considered in a wide range of projects.

  19. 32 CFR 2001.22 - Derivative classification.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 32 National Defense 6 2014-07-01 2014-07-01 false Derivative classification. 2001.22 Section 2001.22 National Defense Other Regulations Relating to National Defense INFORMATION SECURITY OVERSIGHT OFFICE, NATIONAL ARCHIVES AND RECORDS ADMINISTRATION CLASSIFIED NATIONAL SECURITY INFORMATION Identification and Markings 2001.22...

  20. Comparative experimental pharmacokinetics of benzimidazole derivatives.

    PubMed

    Sergeeva, S A; Gulyaeva, I L

    2008-12-01

    Comparative study of experimental kinetics of distribution of benzimidazole derivatives (bemithyl, etomerzole, and thietazole) in organs and tissues was carried out after single and course treatment. The drugs intensely passed into organs and tissues from the blood after treatment by all protocols. Specific features of drug distribution were detected; for example, splenic tissue selectively accumulated thietazole during course treatment. PMID:19513374

  1. Ecosystem Services Derived from Headwater Catchments

    EPA Science Inventory

    We used data from the USEPA’s wadeable streams assessment (WSA), US Forest Service’s forest inventory and analysis (FIA), and select USFS experimental forests (EF) to investigate potential ecosystems services derived from headwater catchments. C, N, and P inputs to these catchmen...

  2. 12 CFR 563.172 - Financial derivatives.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... underlying assets, indices, or reference rates. The most common types of financial derivatives are futures... otherwise meet the requirements in this section. (2) If you are a state-chartered savings association, you..., you should do so to reduce your risk exposure. (c) What are my board of directors'...

  3. Deriving a Pedagogy of Educational Foundations

    ERIC Educational Resources Information Center

    Fenstermacher, Gary D.

    2007-01-01

    This sixth and last paper in the series describes four elements believed to be crucial to a high quality pedagogy for educational foundations. These four elements are derived from a close reading of the previous papers. The work of Osguthorpe, Sanger, Haniford, and Mucher, four of the authors in this series, is cited as both a source for these

  4. Alternative Derivations for the Poisson Integral Formula

    ERIC Educational Resources Information Center

    Chen, J. T.; Wu, C. S.

    2006-01-01

    Poisson integral formula is revisited. The kernel in the Poisson integral formula can be derived in a series form through the direct BEM free of the concept of image point by using the null-field integral equation in conjunction with the degenerate kernels. The degenerate kernels for the closed-form Green's function and the series form of Poisson…

  5. Synthesis of hydroxy derivatives of limonene

    NASA Astrophysics Data System (ADS)

    Ardashov, O. V.; Volcho, K. P.; Salakhutdinov, N. F.

    2014-04-01

    Synthetic routes to mono-, di- and trihydroxy derivatives of limonene are presented. Emphasis is given to the problems of regio- and stereoselectivity of transformations. Data on the isolation from natural sources and on the biological activities of the title compounds are given. The bibliography includes 107 references.

  6. Constraining higher derivative supergravity with scattering amplitudes

    NASA Astrophysics Data System (ADS)

    Wang, Yifan; Yin, Xi

    2015-08-01

    We study supersymmetry constraints on higher derivative deformations of type IIB supergravity by consideration of superamplitudes. Combining constraints of on-shell supervertices and basic results from string perturbation theory, we give a simple argument for the nonrenormalization theorem of Green and Sethi, and some of its generalizations.

  7. Cellulose Derivatives for Water Repellent Properties

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Synthesis and structural characterizations of nitro-benzyl cellulose, amino-benzyl cellulose and pentafluoro –benzyl cellulose were carried out. Cellulose derivatives were synthesized by etherification process in lithium chloride/N,N-dimethylacetamide homogeneous solution. Nitrobenzylation was effec...

  8. Cellulose Derivatives for Water Repellent Properties

    Technology Transfer Automated Retrieval System (TEKTRAN)

    In this poster presentation, we will discuss the synthesis and structural characterizations of nitro-benzyl cellulose (1), amino-benzyl cellulose (2) and pentafluoro –benzyl cellulose (3). All cellulose derivatives are synthesized by etherification process in lithium chloride/N,N-dimethylacetamide h...

  9. UNDERSTANDING, DERIVING, AND COMPUTING BUFFER CAPACITY

    EPA Science Inventory

    Derivation and systematic calculation of buffer capacity is a topic that seems often to be neglected in chemistry courses and given minimal treatment in most texts. However, buffer capacity is very important in the chemistry of natural waters and potable water. It affects corro...

  10. Simple Derivation of the Lindblad Equation

    ERIC Educational Resources Information Center

    Pearle, Philip

    2012-01-01

    The Lindblad equation is an evolution equation for the density matrix in quantum theory. It is the general linear, Markovian, form which ensures that the density matrix is Hermitian, trace 1, positive and completely positive. Some elementary examples of the Lindblad equation are given. The derivation of the Lindblad equation presented here is

  11. Alternative Derivations for the Poisson Integral Formula

    ERIC Educational Resources Information Center

    Chen, J. T.; Wu, C. S.

    2006-01-01

    Poisson integral formula is revisited. The kernel in the Poisson integral formula can be derived in a series form through the direct BEM free of the concept of image point by using the null-field integral equation in conjunction with the degenerate kernels. The degenerate kernels for the closed-form Green's function and the series form of Poisson

  12. Ethos Derived from Karaoke Performance in Taiwan.

    ERIC Educational Resources Information Center

    Ma, Ringo

    Karaoke (singing along to music videos) has swept Taiwan with such force that many people go to singing schools to improve their singing. Three cases in this paper demonstrate how the ethos, or credibility, of the singer is a combination of initial and derived ethos. Who the singer is tends to determine how much attention he or she receives…

  13. 32 CFR 2001.22 - Derivative classification.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 32 National Defense 6 2011-07-01 2011-07-01 false Derivative classification. 2001.22 Section 2001.22 National Defense Other Regulations Relating to National Defense INFORMATION SECURITY OVERSIGHT OFFICE, NATIONAL ARCHIVES AND RECORDS ADMINISTRATION CLASSIFIED NATIONAL SECURITY...

  14. Two-point derivative dispersion relations

    NASA Astrophysics Data System (ADS)

    Ferreira, Erasmo; Sesma, Javier

    2013-03-01

    A new derivation is given for the representation, under certain conditions, of the integral dispersion relations of scattering theory through local forms. The resulting expressions have been obtained through an independent procedure to construct the real part and consist of new mathematical structures of double infinite summations of derivatives. In this new form the derivatives are calculated at the generic value of the energy E and separately at the reference point E = m that is the lower limit of the integration. This new form may be more interesting in certain circumstances and directly shows the origin of the difficulties in convergence that were present in the old truncated forms called standard-derivative dispersion relations (DDR). For all cases in which the reductions of the double to single sums were obtained in our previous work, leading to explicit demonstration of convergence, these new expressions are seen to be identical to the previous ones. We present, as a glossary, the most simplified explicit results for the DDR's in the cases of imaginary amplitudes of forms (E/m)λ[ln (E/m)]n that cover the cases of practical interest in particle physics phenomenology at high energies. We explicitly study the expressions for the cases with λ negative odd integers, that require identification of cancelation of singularities, and provide the corresponding final results.

  15. 18 CFR 1301.65 - Derivative classification.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... record copy. (c) Documents classified derivatively shall bear all markings prescribed by 32 CFR 2001.20 through 2001.23 and shall otherwise conform to the requirements of 32 CFR 2001.20 through 2001.23. ... 18 Conservation of Power and Water Resources 2 2014-04-01 2014-04-01 false...

  16. 18 CFR 1301.65 - Derivative classification.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... record copy. (c) Documents classified derivatively shall bear all markings prescribed by 32 CFR 2001.20 through 2001.23 and shall otherwise conform to the requirements of 32 CFR 2001.20 through 2001.23. ... 18 Conservation of Power and Water Resources 2 2012-04-01 2012-04-01 false...

  17. 18 CFR 1301.65 - Derivative classification.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... record copy. (c) Documents classified derivatively shall bear all markings prescribed by 32 CFR 2001.20 through 2001.23 and shall otherwise conform to the requirements of 32 CFR 2001.20 through 2001.23. ... 18 Conservation of Power and Water Resources 2 2013-04-01 2012-04-01 true...

  18. Pharmacological characterization of tachykinin tetrabranched derivatives

    PubMed Central

    Ruzza, Chiara; Rizzi, Anna; Malfacini, Davide; Cerlesi, Maria Camilla; Ferrari, Federica; Marzola, Erika; Ambrosio, Caterina; Gro, Cristina; Severo, Salvadori; Costa, Tommaso; Calo, Girolamo; Guerrini, Remo

    2014-01-01

    Background and Purpose Peptide welding technology (PWT) is a novel chemical strategy that allows the synthesis of multibranched peptides with high yield, purity and reproducibility. Using this technique, we have synthesized and pharmacologically characterized the tetrabranched derivatives of the tachykinins, substance P (SP), neurokinin A (NKA) and B (NKB). Experimental Approach The following in vitro assays were used: calcium mobilization in cells expressing human recombinant NK receptors, BRET studies of G-protein NK1 receptor interaction, guinea pig ileum and rat urinary bladder bioassays. Nociceptive behavioural response experiments were performed in mice following intrathecal injection of PWT2-SP. Key Results In calcium mobilization studies, PWT tachykinin derivatives behaved as full agonists at NK receptors with a selectivity profile similar to that of the natural peptides. NK receptor antagonists display similar potency values when tested against PWT2 derivatives and natural peptides. In BRET and bioassay experiments PWT2-SP mimicked the effects of SP with similar potency, maximal effects and sensitivity to aprepitant. After intrathecal administration in mice, PWT2-SP mimicked the nociceptive effects of SP, but with higher potency and a longer-lasting action. Aprepitant counteracted the effects of PWT2-SP?in vivo. Conclusions and Implications The present study has shown that the PWT technology can be successfully applied to the peptide sequence of tachykinins to generate tetrabranched derivatives characterized with a pharmacological profile similar to the native peptides. In vivo, PWT2-SP displayed higher potency and a marked prolongation of action, compared with SP. PMID:24758475

  19. Derived Transformation of Children's Pregambling Game Playing

    ERIC Educational Resources Information Center

    Dymond, Simon; Bateman, Helena; Dixon, Mark R.

    2010-01-01

    Contemporary behavior-analytic perspectives on gambling emphasize the impact of verbal relations, or derived relational responding and the transformation of stimulus functions, on the initiation and maintenance of gambling. Approached in this way, it is possible to undertake experimental analysis of the role of verbal/mediational variables in…

  20. Derivative Free Gradient Projection Algorithms for Rotation

    ERIC Educational Resources Information Center

    Jennrich, Robert I.

    2004-01-01

    A simple modification substantially simplifies the use of the gradient projection (GP) rotation algorithms of Jennrich (2001, 2002). These algorithms require subroutines to compute the value and gradient of any specific rotation criterion of interest. The gradient can be difficult to derive and program. It is shown that using numerical gradients

  1. Computing Airplane Stopping Distance: Applications of Derivatives.

    ERIC Educational Resources Information Center

    Tylee, J. Louis

    1997-01-01

    Presents two real world applications that use derivatives and are related to computing the distance required to stop an airplane. Examines the curve-fitting techniques used to develop an equation for braking force and develops equations for the deceleration and speed. (DDR)

  2. Enabling quaternion derivatives: the generalized HR calculus.

    PubMed

    Xu, Dongpo; Jahanchahi, Cyrus; Took, Clive C; Mandic, Danilo P

    2015-08-01

    Quaternion derivatives exist only for a very restricted class of analytic (regular) functions; however, in many applications, functions of interest are real-valued and hence not analytic, a typical case being the standard real mean square error objective function. The recent HR calculus is a step forward and provides a way to calculate derivatives and gradients of both analytic and non-analytic functions of quaternion variables; however, the HR calculus can become cumbersome in complex optimization problems due to the lack of rigorous product and chain rules, a consequence of the non-commutativity of quaternion algebra. To address this issue, we introduce the generalized HR (GHR) derivatives which employ quaternion rotations in a general orthogonal system and provide the left- and right-hand versions of the quaternion derivative of general functions. The GHR calculus also solves the long-standing problems of product and chain rules, mean-value theorem and Taylor's theorem in the quaternion field. At the core of the proposed GHR calculus is quaternion rotation, which makes it possible to extend the principle to other functional calculi in non-commutative settings. Examples in statistical learning theory and adaptive signal processing support the analysis. PMID:26361555

  3. Enabling quaternion derivatives: the generalized HR calculus

    PubMed Central

    Xu, Dongpo; Jahanchahi, Cyrus; Took, Clive C.; Mandic, Danilo P.

    2015-01-01

    Quaternion derivatives exist only for a very restricted class of analytic (regular) functions; however, in many applications, functions of interest are real-valued and hence not analytic, a typical case being the standard real mean square error objective function. The recent HR calculus is a step forward and provides a way to calculate derivatives and gradients of both analytic and non-analytic functions of quaternion variables; however, the HR calculus can become cumbersome in complex optimization problems due to the lack of rigorous product and chain rules, a consequence of the non-commutativity of quaternion algebra. To address this issue, we introduce the generalized HR (GHR) derivatives which employ quaternion rotations in a general orthogonal system and provide the left- and right-hand versions of the quaternion derivative of general functions. The GHR calculus also solves the long-standing problems of product and chain rules, mean-value theorem and Taylor's theorem in the quaternion field. At the core of the proposed GHR calculus is quaternion rotation, which makes it possible to extend the principle to other functional calculi in non-commutative settings. Examples in statistical learning theory and adaptive signal processing support the analysis. PMID:26361555

  4. Kipukasins: Nucleoside derivatives from Aspergillus versicolor.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Seven new aroyl uridine derivatives (kipukasins A-G; 1-7) were isolated from solid-substrate fermentation cultures of two different Hawaiian isolates of Aspergillus versicolor. The structures of compounds 1-7 were determined by analysis of NMR and MS data. The nucleoside portion of lead compound 1...

  5. Sol-Gel Derived Hafnia Coatings

    NASA Technical Reports Server (NTRS)

    Feldman, Jay D.; Stackpoole, Mairead; Blum, Yigal; Sacks, Michael; Ellerby, Don; Johnson, Sylvia M.; Venkatapathy, Ethiras (Technical Monitor)

    2002-01-01

    Sol-gel derived hafnia coatings are being developed to provide an oxidation protection layer on ultra-high temperature ceramics for potential use in turbine engines (ultra-efficient engine technology being developed by NASA). Coatings using hafnia sol hafnia filler particles will be discussed along with sol synthesis and characterization.

  6. Simple Derivation of the Lindblad Equation

    ERIC Educational Resources Information Center

    Pearle, Philip

    2012-01-01

    The Lindblad equation is an evolution equation for the density matrix in quantum theory. It is the general linear, Markovian, form which ensures that the density matrix is Hermitian, trace 1, positive and completely positive. Some elementary examples of the Lindblad equation are given. The derivation of the Lindblad equation presented here is…

  7. Approximate methods for derivation of covariance data

    SciTech Connect

    Tagesen, S.; Larson, D.C.

    1992-12-31

    Several approaches for the derivation of covariance information for evaluated nuclear data files (EFF2 and ENDF/B-VI) have been developed and used at IRK and ORNL respectively. Considerations, governing the choice of a distinct method depending on the quantity and quality of available data are presented, advantages/disadvantages are discussed and examples of results are given.

  8. Constraining higher derivative supergravity with scattering amplitudes

    DOE PAGESBeta

    Wang, Yifan; Yin, Xi

    2015-08-31

    We study supersymmetry constraints on higher derivative deformations of type IIB supergravity by consideration of superamplitudes. Thus, combining constraints of on-shell supervertices and basic results from string perturbation theory, we give a simple argument for the non-renormalization theorem of Green and Sethi, and some of its generalizations.

  9. Ecosystem Services Derived from Headwater Catchments

    EPA Science Inventory

    We used data from the USEPAs wadeable streams assessment (WSA), US Forest Services forest inventory and analysis (FIA), and select USFS experimental forests (EF) to investigate potential ecosystems services derived from headwater catchments. C, N, and P inputs to these catchmen...

  10. Geometric Derivation of Radial Acceleration Magnitude.

    ERIC Educational Resources Information Center

    Kraft, David W.; Motz, Lloyd

    1995-01-01

    Standard treatments of uniform circular motion generally employ a combination of geometric and kinematic arguments to obtain the magnitude of radial acceleration. Presents a novel approach to the geometric portion of the derivation that uses the property that vectors can be translated parallel to themselves. (JRH)

  11. Radioimmunoassay of tuberculoprotein derived from Mycobacterium tuberculosis.

    PubMed Central

    Straus, E; Wu, N

    1980-01-01

    A radioimmunoassay was developed for constituent of the purified-protein derivative obtained from cultures of Mycobacterium tuberculosis. Crossreacting immunoreactive material was detected in cultures of other mycobacterial species, but no immunoreactivity was present in cultures of various fungal and bacterial species. The development of specific radioimmunoassays for tuberculoproteins offers a new research and diagnostic approach. Images PMID:6933481

  12. Partial Derivative Automata Formalized in Coq

    NASA Astrophysics Data System (ADS)

    Almeida, Jos Bacelar; Moreira, Nelma; Pereira, David; de Sousa, Simo Melo

    In this paper we present a computer assisted proof of the correctness of a partial derivative automata construction from a regular expression within the Coq proof assistant. This proof is part of a formalization of Kleene algebra and regular languages in Coq towards their usage in program certification.

  13. High speed point derivative microseismic detector

    SciTech Connect

    Uhl, J.E.; Warpinski, N.R.; Whetten, E.B.

    1998-06-30

    A high speed microseismic event detector constructed in accordance with the present invention uses a point derivative comb to quickly and accurately detect microseismic events. Compressional and shear waves impinging upon microseismic receiver stations disposed to collect waves are converted into digital data and analyzed using a point derivative comb including assurance of quiet periods prior to declaration of microseismic events. If a sufficient number of quiet periods have passed, the square of a two point derivative of the incoming digital signal is compared to a trip level threshold exceeding the determined noise level to declare a valid trial event. The squaring of the derivative emphasizes the differences between noise and signal, and the valid event is preferably declared when the trip threshold has been exceeded over a temporal comb width to realize a comb over a given time period. Once a trial event has been declared, the event is verified through a spatial comb, which applies the temporal event comb to additional stations. The detector according to the present invention quickly and accurately detects initial compressional waves indicative of a microseismic event which typically exceed the ambient cultural noise level by a small amount, and distinguishes the waves from subsequent larger amplitude shear waves. 9 figs.

  14. High speed point derivative microseismic detector

    SciTech Connect

    Uhl, James Eugene; Warpinski, Norman Raymond; Whetten, Ernest Blayne

    1998-01-01

    A high speed microseismic event detector constructed in accordance with the present invention uses a point derivative comb to quickly and accurately detect microseismic events. Compressional and shear waves impinging upon microseismic receiver stations disposed to collect waves are converted into digital data and analyzed using a point derivative comb including assurance of quiet periods prior to declaration of microseismic events. If a sufficient number of quiet periods have passed, the square of a two point derivative of the incoming digital signal is compared to a trip level threshold exceeding the determined noise level to declare a valid trial event. The squaring of the derivative emphasizes the differences between noise and signal, and the valid event is preferably declared when the trip threshold has been exceeded over a temporal comb width to realize a comb over a given time period. Once a trial event has been declared, the event is verified through a spatial comb, which applies the temporal event comb to additional stations. The detector according to the present invention quickly and accurately detects initial compressional waves indicative of a microseismic event which typically exceed the ambient cultural noise level by a small amount, and distinguishes the waves from subsequent larger amplitude shear waves.

  15. Derivative luminescence spectra in lanthanide analysis

    SciTech Connect

    Bel'tyukova, S.V.; Poluektov, N.S.; Tochidlovskaya, T.L.; Kucher, A.A.

    1987-06-01

    This communication presents the results of derivative spectroscopic study of luminescence of complex compounds of europium and terbium. Solutions of complexes of europium with ethylenediaminetetraacetate, thenoyltrifluoroacetone, dibenzoylmethane, salicylate and 1,10-phenanthroline, and of terbium with phenyl ester of salicyclic acid and nalidixic acid were investigated.

  16. Curcumin derivatives as HIV-1 protease inhibitors

    SciTech Connect

    Sui, Z.; Li, J.; Craik, C.S.; Ortiz de Montellano, P.R.

    1993-12-31

    Curcumin, a non-toxic natural compound from Curcuma longa, has been found to be an HIV-1 protease inhibitor. Some of its derivatives were synthesized and their inhibitory activity against the HIV-1 protease was tested. Curcumin analogues containing boron enhanced the inhibitory activity. At least of the the synthesized compounds irreversibly inhibits the HIV-1 protease.

  17. Derivation of the Ideal Gas Law

    ERIC Educational Resources Information Center

    Laugier, Alexander; Garai, Jozsef

    2007-01-01

    Undergraduate and graduate physics and chemistry books usually state that combining the gas laws results in the ideal gas law. Leaving the derivation to the students implies that this should be a simple task, most likely a substitution. Boyle's law, Charles's law, and the Avogadro's principle are given under certain conditions; therefore, direct

  18. An accelerated subspace iteration for eigenvector derivatives

    NASA Technical Reports Server (NTRS)

    Ting, Tienko

    1991-01-01

    An accelerated subspace iteration method for calculating eigenvector derivatives has been developed. Factors affecting the effectiveness and the reliability of the subspace iteration are identified, and effective strategies concerning these factors are presented. The method has been implemented, and the results of a demonstration problem are presented.

  19. Derivation of the Ideal Gas Law

    ERIC Educational Resources Information Center

    Laugier, Alexander; Garai, Jozsef

    2007-01-01

    Undergraduate and graduate physics and chemistry books usually state that combining the gas laws results in the ideal gas law. Leaving the derivation to the students implies that this should be a simple task, most likely a substitution. Boyle's law, Charles's law, and the Avogadro's principle are given under certain conditions; therefore, direct…

  20. Acetylenic scaffolding with derivatives of tetrathiafulvalene

    NASA Astrophysics Data System (ADS)

    Nielsen, M. B.; Gisselbrecht, J.-P.; Nielsen, S. B.; Thorup, N.; Boudon, C.; Gross, M.

    2004-04-01

    A selection of tetrathiafulvalene (TTF) derivatives containing acetylenic moieties have been synthesized and studied by cyclic voltammetry and UV-Vis absorption spectroscopy. Ionization energy calculations on some extended TTFs were carried out employing the DFT method. Key words. Alkynes ? -donors tetrathiafulvalene.

  1. Derivative Free Gradient Projection Algorithms for Rotation

    ERIC Educational Resources Information Center

    Jennrich, Robert I.

    2004-01-01

    A simple modification substantially simplifies the use of the gradient projection (GP) rotation algorithms of Jennrich (2001, 2002). These algorithms require subroutines to compute the value and gradient of any specific rotation criterion of interest. The gradient can be difficult to derive and program. It is shown that using numerical gradients…

  2. 4-(1H-Benzimidazol-2-ylmethoxy)-3-ethoxybenzaldehyde trihydrate

    PubMed Central

    Jasinski, Jerry P.; Braley, Adam N.; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.

    2010-01-01

    In the title compound, C17H16N2O33H2O, the dihedral angle between the mean planes of the benzene and benzimidazole systems is 26.2?(3). These groups are slightly twisted around the ethoxymethane unit [CCOC torsion angle = 177.64?(15)]. The crystal packing is stabilized by NH?O, OH?N and OH?O hydrogen-bond interactions involving the water molecules. Weak ?? stacking interactions [centroidcentroid distances = 3.7943?(7), 3.6919?(13) and 3.7533?(14)?] contribute to the molecular stability. PMID:21588359

  3. Natural glycosides containing allopyranose from the passion fruit plant and circular dichroism of benzaldehyde cyanohydrin glycosides.

    PubMed

    Christensen, J; Jaroszewski, J W

    2001-07-12

    [structure: see text] Leaves of the edible passion fruit plant, Passiflora edulis, contain benzylic beta-D-allopyranosides 1 and 2, representatives of a rare class of natural glycosides with D-allose as the only sugar constituent. The glycoside 1 is the first known cyanogenic glycoside containing a sugar different from D-glucose attached directly to the cyanohydrin center. Asymmetric perturbation of the (1)L(b) transition of the benzene chromophore was shown to be useful for determination of absolute configuration of the cyanohydrin center of aromatic cyanogenic glycosides. PMID:11440577

  4. 4-Eth­oxy-3-meth­oxy­benzaldehyde

    PubMed Central

    Leka, Zorica; Novaković, Sladjana B.; Bogdanović, Goran A.; Muškinja, Jovana; Vukićević, Rastko D.

    2013-01-01

    In the title compound, C10H12O3, all non-H atoms are approximately coplanar, with an r.m.s. deviation of 0.046 Å. In the crystal, very weak C—H⋯O inter­actions link the mol­ecules into sheets parallel to (101). PMID:24454190

  5. 4-Hydroxy-3-methoxybenzaldehyde 4-ethylthiosemicarbazone

    PubMed Central

    de Oliveira, Adriano Bof; Beck, Johannes; Daniels, Jrg; Feitosa, Brbara Regina Santos

    2014-01-01

    In the crystal structure of the title compound, C11H15N3O2S, the CNNC and CNCC torsion angles involving the benzene ring and ethyl group are 11.91?(15) and 99.4?(2), respectively. An intramolecular NH?N hydrogen bond is observed. In the crystal, molecules are linked via NH?O and NH?S hydrogen bonds into a three-dimensional hydrogen bonded network. Finally, the molecules show a herringbone arrangement when viewed along the a axis. PMID:25249915

  6. Familial Follicular Cell-Derived Thyroid Carcinoma

    PubMed Central

    Son, Eun Ju; Nos, Vnia

    2012-01-01

    Follicular cell-derived well-differentiated thyroid cancer, papillary (PTC) and follicular thyroid carcinomas comprise 95% of all thyroid malignancies. Familial follicular cell-derived well-differentiated thyroid cancers contribute 5% of cases. Such familial follicular cell-derived carcinomas or non-medullary thyroid carcinomas (NMTC) are divided into two clinicalpathological groups. The syndromic-associated group is composed of predominately non-thyroidal tumors and includes Pendred syndrome, Warner syndrome, Carney complex (CNC) type 1, PTEN-hamartoma tumor syndrome (PHTS; Cowden disease), and familial adenomatous polyposis (FAP)/Gardner syndrome. Other conditions with less established links to the development of follicular cell-derived tumors include ataxiatelangiectasia syndrome, McCune Albright syndrome, and PeutzJeghers syndrome. The final group encompasses syndromes typified by NMTC, as well as pure familial (f) PTC with or without oxyphilia, fPTC with multinodular goiter, and fPTC with papillary renal cell carcinoma. This heterogeneous group of diseases does not have the established genotypephenotype correlations known as in the familial C-cell-derived tumors or medullary thyroid carcinomas (MTC). Clinicians should have the knowledge to identify the likelihood of a patient presenting with thyroid cancer having an additional underlying familial syndrome stemming from characteristics by examining morphological findings that would alert pathologists to recommend that patients undergo molecular genetic evaluation. This review discusses the clinical and pathological findings of patients with familial PTC, such as FAP, CNC, Werner syndrome, and Pendred syndrome, and the heterogeneous group of familial PTC. PMID:22654876

  7. 14 CFR 1203.501 - Applying derivative classification markings.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... INFORMATION SECURITY PROGRAM Derivative Classification 1203.501 Applying derivative classification markings... classification decisions: (b) Verify the information's current level of classification so far as...

  8. Derivative based sensitivity analysis of gamma index.

    PubMed

    Sarkar, Biplab; Pradhan, Anirudh; Ganesh, T

    2015-01-01

    Originally developed as a tool for patient-specific quality assurance in advanced treatment delivery methods to compare between measured and calculated dose distributions, the gamma index (γ) concept was later extended to compare between any two dose distributions. It takes into effect both the dose difference (DD) and distance-to-agreement (DTA) measurements in the comparison. Its strength lies in its capability to give a quantitative value for the analysis, unlike other methods. For every point on the reference curve, if there is at least one point in the evaluated curve that satisfies the pass criteria (e.g., δDD = 1%, δDTA = 1 mm), the point is included in the quantitative score as "pass." Gamma analysis does not account for the gradient of the evaluated curve - it looks at only the minimum gamma value, and if it is <1, then the point passes, no matter what the gradient of evaluated curve is. In this work, an attempt has been made to present a derivative-based method for the identification of dose gradient. A mathematically derived reference profile (RP) representing the penumbral region of 6 MV 10 cm × 10 cm field was generated from an error function. A general test profile (GTP) was created from this RP by introducing 1 mm distance error and 1% dose error at each point. This was considered as the first of the two evaluated curves. By its nature, this curve is a smooth curve and would satisfy the pass criteria for all points in it. The second evaluated profile was generated as a sawtooth test profile (STTP) which again would satisfy the pass criteria for every point on the RP. However, being a sawtooth curve, it is not a smooth one and would be obviously poor when compared with the smooth profile. Considering the smooth GTP as an acceptable profile when it passed the gamma pass criteria (1% DD and 1 mm DTA) against the RP, the first and second order derivatives of the DDs (δD', δD") between these two curves were derived and used as the boundary values for evaluating the STTP against the RP. Even though the STTP passed the simple gamma pass criteria, it was found failing at many locations when the derivatives were used as the boundary values. The proposed derivative-based method can identify a noisy curve and can prove to be a useful tool for improving the sensitivity of the gamma index. PMID:26865761

  9. Derivative based sensitivity analysis of gamma index

    PubMed Central

    Sarkar, Biplab; Pradhan, Anirudh; Ganesh, T.

    2015-01-01

    Originally developed as a tool for patient-specific quality assurance in advanced treatment delivery methods to compare between measured and calculated dose distributions, the gamma index (?) concept was later extended to compare between any two dose distributions. It takes into effect both the dose difference (DD) and distance-to-agreement (DTA) measurements in the comparison. Its strength lies in its capability to give a quantitative value for the analysis, unlike other methods. For every point on the reference curve, if there is at least one point in the evaluated curve that satisfies the pass criteria (e.g., ?DD = 1%, ?DTA = 1 mm), the point is included in the quantitative score as pass. Gamma analysis does not account for the gradient of the evaluated curve - it looks at only the minimum gamma value, and if it is <1, then the point passes, no matter what the gradient of evaluated curve is. In this work, an attempt has been made to present a derivative-based method for the identification of dose gradient. A mathematically derived reference profile (RP) representing the penumbral region of 6 MV 10 cm 10 cm field was generated from an error function. A general test profile (GTP) was created from this RP by introducing 1 mm distance error and 1% dose error at each point. This was considered as the first of the two evaluated curves. By its nature, this curve is a smooth curve and would satisfy the pass criteria for all points in it. The second evaluated profile was generated as a sawtooth test profile (STTP) which again would satisfy the pass criteria for every point on the RP. However, being a sawtooth curve, it is not a smooth one and would be obviously poor when compared with the smooth profile. Considering the smooth GTP as an acceptable profile when it passed the gamma pass criteria (1% DD and 1 mm DTA) against the RP, the first and second order derivatives of the DDs (?D, ?D) between these two curves were derived and used as the boundary values for evaluating the STTP against the RP. Even though the STTP passed the simple gamma pass criteria, it was found failing at many locations when the derivatives were used as the boundary values. The proposed derivative-based method can identify a noisy curve and can prove to be a useful tool for improving the sensitivity of the gamma index.

  10. Azaphilone and Diphenyl Ether Derivatives from a Gorgonian-Derived Strain of the Fungus Penicillium pinophilum.

    PubMed

    Zhao, Dong-Lin; Shao, Chang-Lun; Zhang, Qiang; Wang, Kai-Ling; Guan, Fei-Fei; Shi, Ting; Wang, Chang-Yun

    2015-09-25

    Three new azaphilone derivatives, pinophilins D-F (1-3), and one new diphenyl ether derivative, hydroxypenicillide (10), together with nine known compounds (4-9, 11-13), were isolated from the gorgonian-derived fungus Penicillium pinophilum XS-20090E18. Their structures including absolute configurations were determined by spectroscopic data, chemical conversions, the ECD exciton chirality method, and ECD calculations. Compounds 10-13 exhibited inhibitory activity against the larval settlement of the barnacle Balanus amphitrite at nontoxic concentrations. Compounds 10 and 11 showed cytotoxicity against Hep-2, RD, and HeLa cell lines. PMID:26291474

  11. Symbolic derivation of potential based constitutive equations

    NASA Astrophysics Data System (ADS)

    Arnold, S. M.; Tan, H. Q.

    1990-05-01

    Structural alloys used in high temperature applications exhibit complex thermomechanical behavior that is inherently time dependent and hereditary, as the current behavior depends not only on current conditions but on the thermomechanical history. Derivation of mathematical expressions (constitutive equations) which describe this high temperature material behavior can be quite time consuming, involved, and error-prone, thus intelligent application of symbolic systems to facilitate this tedious processes can be of significant benefit. Here a computerized package, running under MACSYMA, capable of efficiently deriving potential based constitutive models, in analytical form (involving tensors, partial differentiation, invariants, and the like) is presented. Special purpose utility algorithms are designed and implemented to perform partial differentiation (chain rule), tensor manipulation, case distinction and simplification. Four constitutive theories reported in the literature are utilized to verify implementation accuracy. It is expected that this symbolic package can and will provide a significant incentive to the development of new constitutive theories.

  12. Bacterial degradation of chlorophenols and their derivatives

    PubMed Central

    2014-01-01

    Chlorophenols (CPs) and their derivatives are persistent environmental pollutants which are used in the manufacture of dyes, drugs, pesticides and other industrial products. CPs, which include monochlorophenols, polychlorophenols, chloronitrophenols, chloroaminophenols and chloromethylphenols, are highly toxic to living beings due to their carcinogenic, mutagenic and cytotoxic properties. Several physico-chemical and biological methods have been used for removal of CPs from the environment. Bacterial degradation has been considered a cost-effective and eco-friendly method of removing CPs from the environment. Several bacteria that use CPs as their sole carbon and energy sources have been isolated and characterized. Additionally, the metabolic pathways for degradation of CPs have been studied in bacteria and the genes and enzymes involved in the degradation of various CPs have been identified and characterized. This review describes the biochemical and genetic basis of the degradation of CPs and their derivatives. PMID:24589366

  13. Synthesis and Antidiabetic Evaluation of Benzenesulfonamide Derivatives

    PubMed Central

    Hosseinzadeh, Nouraddin; Seraj, Soodeh; Bakhshi-Dezffoli, Mohamad Ebrahim; Hasani, Mohammad; Khoshneviszadeh, Mehdi; Fallah-Bonekohal, Saeed; Abdollahi, Mohammad; Foroumadi, Alireza; Shafiee, Abbas

    2013-01-01

    The complex metabolic syndrome, diabetes mellitus, is a major human health concern in the world and is estimated to affect 300 million people by the year 2025. Several drugs such as sulfonylureas and biguanides are presently available to reduce hyperglycemia in diabetes mellitus. These drugs have side effects and thus searching for a new class of compounds is essential to overcome this problems. A series of seven novel N-(4-phenylthiazol-2-yl)benzenesulfonamides derivatives were synthesized and assayed in-vivo to investigate their antidiabetic activities by streptozotocin-induced model in rat. These derivatives showed considerable biological efficacy when compared to glibenclamide, a potent and well-known antidiabetic agent, as a reference drug. Four of the compounds were effective, amongst which 13 show more prominent activity at 100 mg/Kg p.o. The experimental results are statistically significant at p < 0.05 level. PMID:24250607

  14. π-π interaction of quinacridone derivatives.

    PubMed

    Huang, Zhaowei; Sun, Hui; Zhang, Houyu; Wang, Yue; Li, Fei

    2011-07-30

    The π–π stacking interactions play an important role in molecular assemblies of quinacridone derivatives (QAs). In our previous work (Sun et al., J Phys Chem A 2008, 112, 11382), we have shown that quinacridone derivatives can be self-associated as dimers in solution by means of NMR study. Herein, we perform theoretical studies on the molecular interaction in the dimers of QAs to illustrate π–π interactions in terms of their strength, geometrical preference, substituent effect, and physical nature. Density functional theory (DFT-D) was adopted to calculate potential energy surfaces. The detailed analysis on the intermolecular interaction in diversity of dimeric configurations reveals that the displaced conformations with specific geometries in both parallel and antiparallel stacking manners can be stabilized, which are in agreement with NMR experimental findings. PMID:21541951

  15. Hydrocarbon and nonhydrocarbon derivatives of cyclopropane

    NASA Technical Reports Server (NTRS)

    Slabey, Vernon A; Wise, Paul H; Gibbons, Louis C

    1953-01-01

    The methods used to prepare and purify 19 hydrocarbon derivatives of cyclopropane are discussed. Of these hydrocarbons, 13 were synthesized for the first time. In addition to the hydrocarbons, six cyclopropylcarbinols, five alkyl cyclopropyl ketones, three cyclopropyl chlorides, and one cyclopropanedicarboxylate were prepared as synthesis intermediates. The melting points, boiling points, refractive indices, densities, and, in some instances, heats of combustion of both the hydrocarbon and nonhydrocarbon derivatives of cyclopropane were determined. These data and the infrared spectrum of each of the 34 cyclopropane compounds are presented in this report. The infrared absorption bands characteristic of the cyclopropyl ring are discussed, and some observations are made on the contribution of the cyclopropyl ring to the molecular refractions of cyclopropane compounds.

  16. Unit Costs for Lunar-Derived Propellants

    NASA Astrophysics Data System (ADS)

    Blair, Brad R.

    2004-02-01

    The estimated propellant production cost per metric ton will be derived and presented for solar system transportation waypoints. Background on recent and ongoing space resource propellant supply models will be presented, with a review of architectural assumptions, costs and expected markets. Integrated economic and engineering models (Duke et al., 2003; Duke, Blair and Diaz, 2002; Lamassoure et al. 2003; and Blair et al., 2002) estimate production costs, expected productivity of the mining and processing system, reusable transportation element behavior, fuel depot activity and revenues based on projected market conditions. Results of these economic models are used to derive total and marginal unit costs for propellant at fuel depot facilities for the purpose of facilitating the commercial development of space and to aid program and logistic planning for human space exploration missions.

  17. Microscopic derivation of open quantum walks

    NASA Astrophysics Data System (ADS)

    Sinayskiy, Ilya; Petruccione, Francesco

    2015-09-01

    Open quantum walks (OQWs) are exclusively driven by dissipation and are formulated as completely positive trace-preserving (CPTP) maps on underlying graphs. The microscopic derivation of discrete and continuous-in-time OQWs is presented. It is assumed that connected nodes are weakly interacting via a common bath. The resulting reduced master equation of the quantum walker on the lattice is in the generalized master equation form. The time discretization of the generalized master equation leads to the OQW formalism. The explicit form of the transition operators establishes a connection between dynamical properties of the OQWs and thermodynamical characteristics of the environment. The derivation is demonstrated for the examples of the OQW on a circle of nodes and on a finite chain of nodes. For both examples, a transition between diffusive and ballistic quantum trajectories is observed and found to be related to the temperature of the bath.

  18. Synthesis and optical properties of polynaphthalene derivatives

    NASA Astrophysics Data System (ADS)

    Mori, Takeshi; Kijima, Masashi

    2007-12-01

    Naphthalene-base conjugated polymers soluble in organic solvents were newly synthesized, and their optical properties were characterized. Three types of homopolymers were synthesized from 1,4-, 1,5- and 2,6-dibromonaphthalene derivatives by the Ni-catalyzed polycondensation. Alternate naphthalene copolymers with 1,4-phenylene were synthesized by Suzuki coupling. In the photoluminescence (PL) spectra, all polymers emitted bluish purple in CHCl3. Especially, 2,6-polynaphthalene derivatives showed high quantum efficiencies (ϕfl = 0.60-0.96). In the case of thin films, 1,5- and 1,4-linked polynaphthalenes showed PL spectra similar to those in solution, while 2,6-linked polynapthalenes had PL spectra shifted longer in wavelength than the former, which was due to π-interaction of the stacking naphthalene units between the polymer chains.

  19. Myeloid Derived Suppressor Cells: Fuel the Fire

    PubMed Central

    Achyut, B. R.; Arbab, Ali S.

    2015-01-01

    Low oxygen tension, hypoxia, is a characteristic of many tumors and associated with the poor prognosis. Hypoxia invites bone marrow derived cells (BMDCs) from bone marrow to the site of tumor. These recruited CXCR4+ BMDCs provide favorable environment for the tumor growth by acquiring pro-angiogenic phenotype such as CD45+VEGFR2+ Endothelial Progenitor Cells (EPC), or CD45+Tie2+ myeloid cells. CD11b+CD13+ myeloid population of the BMDCs modulate tumor progression. These myeloid populations retain immunosuppressive characteristics, for example, myeloid derived suppressor cells (MDSCs), and regulates immune- suppression by inhibiting cytotoxic T cell function. In addition, MDSCs were observed at the premetastatic niche of the distant organs in other tumors. Protumorigenic and prometastatic role of the myeloid cells provides a basis for therapeutic targeting of immunosuppression and thus inhibiting tumor development and metastasis.

  20. Tissue-Derived Stem and Progenitor Cells

    PubMed Central

    Tesche, Leora J.; Gerber, David A.

    2010-01-01

    The characterization and isolation of various stem cell populations, from embryonic through tissue-derived stem cells, have led a rapid growth in the field of stem cell research. These research efforts have often been interrelated as to the markers that identify a select cell population are frequently analyzed to determine their expression in cells of distinct organs/tissues. In this review, we will expand the current state of research involving select tissue-derived stem cell populations including the liver, central nervous system, and cardiac tissues as examples of the success and challenges in this field of research. Lastly, the challenges of clinical therapies will be discussed as it applies to these unique cell populations. PMID:21048854