The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorCuya, Teobaldo-
Autor(es): dc.creatorGonçalves, Arlan da Silva-
Autor(es): dc.creatorSilva, Jorge Alberto Valle da-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorKuca, Kamil-
Autor(es): dc.creatorFrança, Tanos C.C.-
Data de aceite: dc.date.accessioned2026-02-09T12:48:10Z-
Data de disponibilização: dc.date.available2026-02-09T12:48:10Z-
Data de envio: dc.date.issued2019-07-16-
Data de envio: dc.date.issued2019-07-16-
Data de envio: dc.date.issued2018-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/35327-
Fonte completa do material: dc.identifierhttps://www.tandfonline.com/doi/full/10.1080/07391102.2017.1389307-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1168570-
Descrição: dc.descriptionThe oximes 4-carbamoyl-1-[({2-[(E)-(hydroxyimino) methyl] pyridinium-1-yl} methoxy) methyl] pyridinium (known as HI-6) and 3-carbamoyl-1-[({2-[(E)-(hydroxyimino) methyl] pyridinium-1-yl} methoxy) methyl] pyridinium (known as HS-6) are isomers differing from each other only by the position of the carbamoyl group on the pyridine ring. However, this slight difference was verified to be responsible for big differences in the percentual of reactivation of acetylcholinesterase (AChE) inhibited by the nerve agents tabun, sarin, cyclosarin, and VX. In order to try to find out the reason for this, a computational study involving molecular docking, molecular dynamics, and binding energies calculations, was performed on the binding modes of HI-6 and HS-6 on human AChE (HssAChE) inhibited by those nerve agents.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor & Francis-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure and Dynamics-
Palavras-chave: dc.subjectHI-6-
Palavras-chave: dc.subjectHS-6-
Palavras-chave: dc.subjectAcetylcholinesterase-
Palavras-chave: dc.subjectMolecular modeling-
Palavras-chave: dc.subjectChemical defense-
Palavras-chave: dc.subjectOximes-
Título: dc.titleThe role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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