9,423 research outputs found

    Green Synthesis of Potential Antifungal Agents: 2-Benzyl Substituted Thiobenzoazoles

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    A series of benzyl-substituted thiobenzoazoles were synthesized by an environmentally friendly 18 approach, to search for new antifungal agrochemicals. Compounds were prepared starting from 2- 19 mercaptobenzoazoles, using KOH, benzyl halides and water, resulting in a simple and ecological 20 method. New antifungals were tested against a group of phytopathogenic fungi. Two compounds 21 showed an interesting activity against Botrytis cinerea, Fusarium oxysporum and Aspergillus spp.: 22 2-((4-(trifluoromethyl)benzyl)thio)benzo[d]thiazole, 3ac, and 2-((4- 23 methylbenzyl)thio)benzo[d]thiazole, 3al. Thus, 3ac and 3al can be considered as broad spectrum 24 antifungal agents. Furthermore, two new compounds, 2-((4-iodobenzyl)thio)benzo[d]thiazole, 3aj, 25 and 2-(benzylthio)benzo[d]oxazole, 3ba, showed better inhibitory effect against Botrytis cinerea 26 and Fusarium oxysporum when compared to the commercial fungicide Captan. Thus, 3aj and 3ba 27 can be considered reduced-spectrum antifungalsFil: Ballari, MarĂ­a Sol. Consejo Nacional de Investigaciones CientĂ­ficas y TĂ©cnicas. Centro CientĂ­fico TecnolĂłgico Conicet - CĂłrdoba. Instituto de Investigaciones en FĂ­sico-quĂ­mica de CĂłrdoba. Universidad Nacional de CĂłrdoba. Facultad de Ciencias QuĂ­micas. Instituto de Investigaciones en FĂ­sico-quĂ­mica de CĂłrdoba; ArgentinaFil: Herrera Cano, Natividad Carolina. Universidad Nacional de San Juan. Facultad de IngenierĂ­a. Instituto de BiotecnologĂ­a; Argentina. Consejo Nacional de Investigaciones CientĂ­ficas y TĂ©cnicas; ArgentinaFil: LĂłpez, Abel Gerardo. Universidad Nacional de CĂłrdoba. Facultad de Ciencias Exactas, FĂ­sicas y Naturales. Instituto de Ciencia y TecnologĂ­a de los Alimentos; ArgentinaFil: Wunderlin, Daniel Alberto. Consejo Nacional de Investigaciones CientĂ­ficas y TĂ©cnicas. Centro CientĂ­fico TecnolĂłgico Conicet - CĂłrdoba. Instituto de Ciencia y TecnologĂ­a de Alimentos CĂłrdoba. Universidad Nacional de CĂłrdoba. Facultad de Ciencias QuĂ­micas. Instituto de Ciencia y TecnologĂ­a de Alimentos CĂłrdoba; ArgentinaFil: Feresin, Gabriela Egly. Universidad Nacional de San Juan. Facultad de IngenierĂ­a. Instituto de BiotecnologĂ­a; Argentina. Consejo Nacional de Investigaciones CientĂ­ficas y TĂ©cnicas; ArgentinaFil: Santiago, Ana Noemi. Consejo Nacional de Investigaciones CientĂ­ficas y TĂ©cnicas. Centro CientĂ­fico TecnolĂłgico Conicet - CĂłrdoba. Instituto de Investigaciones en FĂ­sico-quĂ­mica de CĂłrdoba. Universidad Nacional de CĂłrdoba. Facultad de Ciencias QuĂ­micas. Instituto de Investigaciones en FĂ­sico-quĂ­mica de CĂłrdoba; Argentin

    Copper(II)- and gold(III)-mediated cyclization of a thiourea to a substituted 2-aminobenzothiazole

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    Benzothiazole derivatives are a class of privileged molecules due to their biological activity and pharmaceutical applications. One route to these molecules is via intramolecular cyclization of thioureas to form substituted 2-aminobenzothiazoles, but this often requires harsh conditions or employs expensive metal catalysts. Herein, the copper(II)- and gold(III)-mediated cyclizations of thioureas to substituted 2-aminobenzothiazoles are reported. The single-crystal X-ray structures of the thiourea N-(3-methoxyphenyl)-N\u27- (pyridin-2-yl)thiourea, C13H13N3OS, and the intermediate metal complexes aquabis[5-methoxy-N-(pyridin-2-yl-κN)-1,3-benzothiazol-2-amine-κN3]copper(II) dinitrate, [Cu(C13H11N3OS)2(H2O)](NO3)2, and bis{2-[(5-methoxy-1,3-benzothiazol- 2-yl)amino]pyridin-1-ium} dichloridogold(I) chloride monohydrate, (C13H12N3OS)2[AuCl2]Cl⋅H2O, are reported. The copper complex exhibits a distorted trigonal–bipyramidal geometry, with direct metal-to-benzothiazoleligand coordination, while the gold complex is a salt containing the protonated uncoordinated benzothiazole, and offers evidence that metal reduction (in this case, AuIII to AuI) is required for the cyclization to proceed. As such, this study provides further mechanistic insight into the role of the metal cations in these transformations

    Disulfides – Effective radical generators for flame retardancy of polypropylene

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    The potential of thirteen aliphatic, aromatic, thiuram and heterocyclic substituted organic disulfide derivatives of the general formula R-S-S-R’ as a new group of halogen-free flame retardants (FR) for polypropylene films have been investigated. According to DIN 4102-1 standard ignitibility test, for the first time it has been demonstrated that many of the disulfides alone can effectively provide flame retardancy and self-extinguishing properties to polypropylene (PP) films at already very low concentrations of 0.5 wt%. In an effort to elucidate the mechanism of the thermal decomposition of disulfide derivatives the fragmentation patterns of the evolved gases from a thermogravimetric analyzer (TGA) have been analyzed by simultaneous mass spectrometry (MS) and Fourier transform infrared spectrometry (FTIR). The main decomposition products initiated by homolytic scission of the S-S bond and/or scission of the C-S bond were identified as thiols, aliphatic and aromatic hydrocarbons, isothiocyanates (depending on the disulfide structures) with further evolution of elemental sulfur and sulfur dioxide at temperatures of above 300 oC and 450 oC, respectively. Based on this preliminary study, we have shown that disulfides represented by e.g. diphenyl disulfide (1), 5,5'-dithiobis(2-nitrobenzoic acid) (2), bis(1-phenyl-1H-tetrazol-5yl)-disulfide (4), 2-bisbenzothiazole-2,2′-disulfide (6) and N,N-dithiobis-(phtalimide) (10) constitute a new halogen-free family of additives for flame retarding of polypropylene

    Expected and unexpected products of reactions of 2-hydrazinylbenzothiazole with 3-nitrobenzenesulfonyl chloride in different solvents

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    Acknowledgements We thank the EPSRC National Crystallography Service (University of Southampton) for the X-ray data collections. Funding information MVNdS and JLW thank CNPq (Brazil) for financial support.Peer reviewedPublisher PD

    SYNTHESIS, STRUCTURAL ELUCIDATION AND ANTIMICROBIAL EVALUATION OF 2-{4-(T-AMINO)-2-(BUT-2-YN-1-YL)}-1, 3 BENZOTHIAZOLE DERIVATIVES

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    Objective: A new series of 2-{4-(t-amino)-2-(but-2-yn-1-yl)}-1,3-benzothiazole derivatives, 2-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]-1,3-benzothiazole (BZ2), 2-[4-(2-methylpiperidin-1-yl)but-2-yn-1-yl]-1,3-benzothiazole (BZ3), 2-[4-(piperidin-1-yl) but-2-yn-1-yl]-1,3-benzothiazole (BZ4), 2-[4-(azepan-1-yl)but-2-yn-1-yl]-1,3-benzothiazole (BZ5), 2-[4-(4-methylpiperazin-1-yl) but-2-yn-1-yl]-1,3-benzothiazole (BZ6), 2-[4-(2, 6-dimethylpiperidin-1-yl) but-2-yn-1-yl]-1, 3-benzothiazole (BZ7) were synthesized and screened in vitro as potential antimicrobial agents.Methods: In-vitro antimicrobial activity evaluation was done, by agar diffusion method and broth dilution test against Staphylococcus aureus ATCC 6538p, Candida albicans ATCC 10231, Pseudomonas aeruginosa ATCC 9027, Escherichia coli ATCC 8739, and Bacillus subtilis ATCC 6633. Minimum inhibitory concentration (MIC) and Minimum bactericidal concentration (MBC) were determined. The results of antimicrobial testing were compared to two positive control drugs ciprofloxacin (5 µg/ml) and fluconazole (500µg/ml).Results: Compound 2-[4-(azepan-1-yl) but-2-yn-1-yl]-1,3-benzothiazole (BZ5) showed the highest antibacterial activity against S. aureus with MIC value of 15.62 µg/ml while; Compound 2-[4-(2,6-dimethylpiperidin-1-yl)but-2-yn-1-yl]-1,3-benzothiazole (BZ7) exhibited the highest antibacterial activity against P. aeruginosa with MIC value of 31.25 µg/ml. Compounds 2-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]-1,3-benzothiazole (BZ2) and 2-[4-(azepan-1-yl)but-2-yn-1-yl]-1,3-benzothiazole (BZ5) showed the highest antifungal activity against C. albicans with MIC value of 15.62 µg/ml (for both).Conclusion: The results obtained showed variation in the antibacterial and antifungal activity based on the structure of the cyclic amines in these amino acetylenic benzothiazole derivatives. Keywords: Benzothiazole, Aminoacetylenic, Antibacterial, Antifungal, Mannich reactio

    Solvation agent for disulfide precipitates from inhibited glycol-water solutions

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    Small additions /0.01 percent or less/ of triethanoloamine sodium sulfite adduct to mercapto benzothiazole inhibited glycol water heat transfer solutions containing disulfide precipitate produce marked reduction in amount of precipitate. Adduct is useful as additive in glycol base antifreezes and coolants

    First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

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    We evaluate the performances of ab initio GW calculations for the ionization energies and HOMO-LUMO gaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications, including the C60 fullerene, pentacene, free-base porphyrins and phtalocyanine, PTCDA, and standard monomers such as thiophene, fluorene, benzothiazole or thiadiazole. Standard G0W0 calculations, that is starting from eigenstates obtained with local or semilocal functionals, significantly improve the ionization energy and band gap as compared to density functional theory Kohn-Sham results, but the calculated quasiparticle values remain too small as a result of overscreening. Starting from Hartree-Fock-like eigenvalues provides much better results and is equivalent to performing self-consistency on the eigenvalues, with a resulting accuracy of 2~4% as compared to experiment. Our calculations are based on an efficient gaussian-basis implementation of GW with explicit treatment of the dynamical screening through contour deformation techniques.Comment: 10 pages, 3 figure

    Crystal structure of N,N,N-tris-[(1,3-benzo-thia-zol-2-yl)meth-yl]amine.

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    The title compound, C24H18N4S3, exhibits three near planar benzo-thia-zole systems in a pseudo-C 3 conformation. The dihedral angles between the planes of the benzo-thia-zole groups range from 112.56 (4) to 124.68 (4)° In the crystal, mol-ecules are connected to each other through three short C-H⋯N contacts, forming an infinite chain along [100]. The molecules are also linked by π-π interactions with each of the three five-membered thiazole rings. [inter-centroid distance range: 3.614 (1)-4.074 (1) Å, inter-planar distance range: 3.4806 (17)-3.6902 (15) Å, slippage range: 0.759 (3)-1.887 (3) Å]

    Identification of suitable biomarkers for stress and emotion detection for future personal affective wearable sensors

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    Skin conductivity (i.e., sweat) forms the basis of many physiology-based emotion and stress detection systems. However, such systems typically do not detect the biomarkers present in sweat, and thus do not take advantage of the biological information in the sweat. Likewise, such systems do not detect the volatile organic components (VOC’s) created under stressful conditions. This work presents a review into the current status of human emotional stress biomarkers and proposes the major potential biomarkers for future wearable sensors in affective systems. Emotional stress has been classified as a major contributor in several social problems, related to crime, health, the economy, and indeed quality of life. While blood cortisol tests, electroencephalography and physiological parameter methods are the gold standards for measuring stress; however, they are typically invasive or inconvenient and not suitable for wearable real-time stress monitoring. Alternatively, cortisol in biofluids and VOCs emitted from the skin appear to be practical and useful markers for sensors to detect emotional stress events. This work has identified antistress hormones and cortisol metabolites as the primary stress biomarkers that can be used in future sensors for wearable affective systems
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