Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/42973
metadata.artigo.dc.title: Reactivation of VX-inhibited human acetylcholinesterase by deprotonated pralidoxime. a complementary quantum mechanical study
metadata.artigo.dc.creator: Silva, Jorge Alberto Valle da
Pereira, Ander Francisco
LaPlante, Steven R.
Kuca, Kamil
Ramalho, Teodorico Castro
França, Tanos Celmar Costa
metadata.artigo.dc.subject: Acetylcholinesterase
Pralidoxime (2-PAM)
Quantum Mechanics/Molecular Mechanics method (QM/MM)
metadata.artigo.dc.publisher: Multidisciplinary Digital Publishing Institute
metadata.artigo.dc.date.issued: 2020
metadata.artigo.dc.identifier.citation: SILVA, J. A. V. da et al. Reactivation of VX-inhibited human acetylcholinesterase by deprotonated pralidoxime. a complementary quantum mechanical study. Biomolecules, [S.l.], v. 10, n. 2, 2020.
metadata.artigo.dc.description.abstract: In the present work, we performed a complementary quantum mechanical (QM) study to describe the mechanism by which deprotonated pralidoxime (2-PAM) could reactivate human (Homo sapiens sapiens) acetylcholinesterase (HssAChE) inhibited by the nerve agent VX. Such a reaction is proposed to occur in subsequent addition–elimination steps, starting with a nucleophile bimolecular substitution (SN2) mechanism through the formation of a trigonal bipyramidal transition state (TS). A near attack conformation (NAC), obtained in a former study using molecular mechanics (MM) calculations, was taken as a starting point for this project, where we described the possible formation of the TS. Together, this combined QM/MM study on AChE reactivation shows the feasibility of the reactivation occurring via attack of the deprotonated form of 2-PAM against the Ser203-VX adduct of HssAChE.
metadata.artigo.dc.identifier.uri: https://www.mdpi.com/2218-273X/10/2/192/htm
http://repositorio.ufla.br/jspui/handle/1/42973
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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