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DC Field | Value | Language |
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dc.creator | Silva, Jorge Alberto Valle da | - |
dc.creator | Pereira, Ander Francisco | - |
dc.creator | LaPlante, Steven R. | - |
dc.creator | Kuca, Kamil | - |
dc.creator | Ramalho, Teodorico Castro | - |
dc.creator | França, Tanos Celmar Costa | - |
dc.date.accessioned | 2020-09-10T13:58:59Z | - |
dc.date.available | 2020-09-10T13:58:59Z | - |
dc.date.issued | 2020 | - |
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. | pt_BR |
dc.identifier.uri | https://www.mdpi.com/2218-273X/10/2/192/htm | pt_BR |
dc.identifier.uri | http://repositorio.ufla.br/jspui/handle/1/42973 | - |
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. | pt_BR |
dc.language | en_US | pt_BR |
dc.publisher | Multidisciplinary Digital Publishing Institute | pt_BR |
dc.rights | restrictAccess | pt_BR |
dc.source | Biomolecules | pt_BR |
dc.subject | Acetylcholinesterase | pt_BR |
dc.subject | Pralidoxime (2-PAM) | pt_BR |
dc.subject | Quantum Mechanics/Molecular Mechanics method (QM/MM) | pt_BR |
dc.title | Reactivation of VX-inhibited human acetylcholinesterase by deprotonated pralidoxime. a complementary quantum mechanical study | pt_BR |
dc.type | Artigo | pt_BR |
Appears in Collections: | DQI - Artigos publicados em periódicos |
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