Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/30796
Title: Flexibility in the molecular design of acetylcholinesterase reactivators: probing representative conformations by chemometric techniques and docking/QM calculations
Keywords: Acetylcholinesterase
Oximes
Docking
Reaction mechanism
Organophosphate
Chemometrics
Issue Date: 2016
Publisher: Bentham Science
Citation: LIMA, W. E. A. de et al. Flexibility in the molecular design of acetylcholinesterase reactivators: probing representative conformations by chemometric techniques and docking/qm calculations. Letters in Drug Design & Discovery, [S.l.], v. 13, n. 5, 2016.
Abstract: Neurotoxic organophosphate compounds (OP) are toxic and acetylcholinesterase (AChE) inhibitors widely used as insecticides and pesticides in agriculture. This is a key enzyme in the search for new strategies for poisoning treatment by means of pesticides and insecticides. The standard OP intoxication treatment involves the administration of an anticholinergic to reduce spasms and convulsion as well as a cationic oxime capable of removing the OP compounds inside the AChE active site to reactivate the enzyme. In this paper, a theoretical strategy combining docking(MM), chemometric analysis and QM calculations was employed to check out the association and kinetic reactivation coefficients associated to oximes, confronting in vitro the data found in the literature before. The docking results were selected by means of the principal components analysis and submitted to QM calculations. The calculated thermodynamics and kinetics parameters revealed a good correspondence between the calculated intermolecular energy values of the oximes and experimental results, reinforcing the theoretical findings and confirming the theoretical strategy used as a suitable tool for the prediction of kinetic and thermodynamics parameters, which would be able to collaborate with the design of new oximes more effective.
URI: http://www.eurekaselect.com/135070/article
http://repositorio.ufla.br/jspui/handle/1/30796
Appears in Collections:DQI - Artigos publicados em periódicos

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