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dc.creatorGiacoppo, Juliana O. S.-
dc.creatorFrança, Tanos C. C.-
dc.creatorKuča, Kamil-
dc.creatorCunha, Elaine F. F. da-
dc.creatorAbagyan, Ruben-
dc.creatorMancini, Daiana Teixeira-
dc.creatorRamalho, Teodorico C.-
dc.date.accessioned2018-01-26T16:23:34Z-
dc.date.available2018-01-26T16:23:34Z-
dc.date.issued2015-
dc.identifier.citationGIACOPPO, J. O. S. et al. Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents. Journal of Biomolecular Structure and Dynamics, New York, v. 33, n. 9, p. 2048-2058, 2015.pt_BR
dc.identifier.urihttp://www.tandfonline.com/doi/abs/10.1080/07391102.2014.989408?journalCode=tbsd20pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/28501-
dc.description.abstractNerve agents are organophosphates acting as potent inhibitors of acetylcholinesterase (AChE), the enzyme responsible for the hydrolysis of acetylcholine and, consequently, the termination of the transmission of nerve impulses. The inhibition of AChE by an organophosphate can be reversed by a nucleophilic agent able to dephosphorylate a serine residue in the active site of AChE. In this sense, the oximes are compounds capable of removing the nerve agent and reactivate the enzyme. Here, we have applied a methodology involving theoretical docking and Quantum Mechanics/Molecular Mechanics, using the softwares Molegro® and Spartan®, to evaluate the kinetic constants of reactivation and the interactions of the oxime BI-6 with AChE inhibited by different organophosphorus compounds in comparison to in vitro data. Results confirm that this method is suitable for the prediction of kinetic and thermodynamic parameters of oximes, which may be useful in the design and selection of new and more effective oximes.pt_BR
dc.languageen_USpt_BR
dc.publisherTaylor & Francispt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Biomolecular Structure and Dynamicspt_BR
dc.subjectChemical warfarept_BR
dc.subjectOrganophosphatespt_BR
dc.subjectAcetylcholinesterasept_BR
dc.subjectMolecular dockingpt_BR
dc.subjectNerve agentspt_BR
dc.subjectGuerra químicapt_BR
dc.subjectOrganofosfatospt_BR
dc.subjectAcetilcolinesterasept_BR
dc.subjectDocagem molecularpt_BR
dc.subjectAgentes nervosospt_BR
dc.titleMolecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agentspt_BR
dc.typeArtigopt_BR
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