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dc.creatorSoares, Flávia V.-
dc.creatorCastro, Alexandre A. de-
dc.creatorPereira, Ander F.-
dc.creatorLeal, Daniel H. S.-
dc.creatorMancini, Daiana T.-
dc.creatorKrejcar, Ondrej-
dc.creatorRamalho, Teodorico C.-
dc.creatorCunha, Elaine F. F. da-
dc.creatorKuca, Kamil-
dc.date.accessioned2019-04-01T11:33:14Z-
dc.date.available2019-04-01T11:33:14Z-
dc.date.issued2018-
dc.identifier.citationSOARES, F. V. et al. Theoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxication. International Journal of Molecular Sciences, [S. l.], v. 19, n. 4, p. 1-18, 2018. DOI: https://doi.org/10.3390/ijms19041257.pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/33371-
dc.description.abstractOrganophosphorus compounds (OP) are part of a group of compounds that may be hazardous to health. They are called neurotoxic agents because of their action on the nervous system, inhibiting the acetylcholinesterase (AChE) enzyme and resulting in a cholinergic crisis. Their high toxicity and rapid action lead to irreversible damage to the nervous system, drawing attention to developing new treatment methods. The diisopropyl fluorophosphatase (DFPase) enzyme has been considered as a potent biocatalyst for the hydrolysis of toxic OP and has potential for bioremediation of this kind of intoxication. In order to investigate the degradation process of the nerve agents Tabun, Cyclosarin and Soman through the wild-type DFPase, and taking into account their stereochemistry, theoretical studies were carried out. The intermolecular interaction energy and other parameters obtained from the molecular docking calculations were used to construct a data matrix, which were posteriorly treated by statistical analyzes of chemometrics, using the PCA (Principal Components Analysis) multivariate analysis. The analyzed parameters seem to be quite important for the reaction mechanisms simulation (QM/MM). Our findings showed that the wild-type DFPase enzyme is stereoselective in hydrolysis, showing promising results for the catalytic degradation of the neurotoxic agents under study, with the degradation mechanism performed through two proposed pathways.pt_BR
dc.languageen_USpt_BR
dc.publisherMDPIpt_BR
dc.rightsacesso abertopt_BR
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.sourceInternational Journal of Molecular Sciencespt_BR
dc.subjectOrganophosphorus compoundspt_BR
dc.subjectDiisopropyl fluorophosphatasept_BR
dc.subjectCyclosarinpt_BR
dc.subjectMolecular dockingpt_BR
dc.subjectPrincipal components analysispt_BR
dc.subjectCompostos organofosforadospt_BR
dc.subjectFluorofosfatase de diisopropilopt_BR
dc.subjectCiclosarinapt_BR
dc.subjectDocagem molecularpt_BR
dc.subjectAnálise de componentes principaispt_BR
dc.titleTheoretical studies applied to the evaluation of the DFPase bioremediation potential against chemical warfare agents intoxicationpt_BR
dc.typeArtigopt_BR
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