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.
Keywords: Acetylcholinesterase, oximes, docking, reaction mechanism, organophosphate, chemometrics.
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