Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28501
metadata.artigo.dc.title: Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents
metadata.artigo.dc.creator: Giacoppo, Juliana O. S.
França, Tanos C. C.
Kuča, Kamil
Cunha, Elaine F. F. da
Abagyan, Ruben
Mancini, Daiana Teixeira
Ramalho, Teodorico C.
metadata.artigo.dc.subject: Chemical warfare
Organophosphates
Acetylcholinesterase
Molecular docking
Nerve agents
Guerra química
Organofosfatos
Acetilcolinesterase
Docagem molecular
Agentes nervosos
metadata.artigo.dc.publisher: Taylor & Francis
metadata.artigo.dc.date.issued: 2015
metadata.artigo.dc.identifier.citation: GIACOPPO, 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.
metadata.artigo.dc.description.abstract: Nerve 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.
metadata.artigo.dc.identifier.uri: http://www.tandfonline.com/doi/abs/10.1080/07391102.2014.989408?journalCode=tbsd20
http://repositorio.ufla.br/jspui/handle/1/28501
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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