Title:Computational Evidence for the Reactivation Process of Human Acetylcholinesterase Inhibited by Carbamates
VOLUME: 17 ISSUE: 6
Author(s):Karina Silvia Matos, Elaine F. F. da Cunha, Ruben Abagyan and Teodorico C. Ramalho
Affiliation:Chemistry Department, Federal University of Lavras, Campus Universitário, 3037, 37200-000, Lavras, MG, Brazil.
Keywords:Acetylcholinesterase, Docking studies, Neurotoxic agents, Oximes, theoretical calculation.
Abstract:Acetylcholinesterase (AChE) is responsible for hydrolysis of acetylcholine (ACh), a function, which if
disrupted, leads to cholinergic syndrome. Carbamates (CB) and organophosphorus compounds (OP) are AChE inhibitors,
toxic and capable of causing severe poisoning or death to exposed individuals. The AChE reactivation is considered the
main function of the oximes. In case of poisoning by CB, there is no consistent data in the literature for an oxime
reactivation mechanism. In this work, we evaluated the affinity and reactivity of oximes with activity already reported
against AChE inhibited by the OP chemical warfare agent ciclosarin, with MmAChE and HsAChE active sites inhibited
by the CB pesticide carbofuran. Thus, our theoretical data indicate that HLO-7, BI-6 and K005 compounds may be
promising reactivators of AChE inhibited by carbofuran.
