Molecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorSilva, Jorge Alberto Valle da-
Autor(es): dc.creatorNepovimova, Eugenie-
Autor(es): dc.creatorRamalho, Teodorico Castro-
Autor(es): dc.creatorKuca, Kamil-
Autor(es): dc.creatorFrança, Tanos Celmar Costa-
Data de aceite: dc.date.accessioned2026-02-09T11:54:28Z-
Data de disponibilização: dc.date.available2026-02-09T11:54:28Z-
Data de envio: dc.date.issued2020-05-14-
Data de envio: dc.date.issued2020-05-14-
Data de envio: dc.date.issued2019-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/40923-
Fonte completa do material: dc.identifierhttps://www.tandfonline.com/doi/full/10.1080/14756366.2019.1609953-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1150084-
Descrição: dc.description7-methoxytacrine-4-pyridinealdoxime (7-MEOTA-4-PA, named hybrid 5C) is a compound formerly synthesized and evaluated in vitro, together with 4-pyridine aldoxime (4-PA) and commercial reactivators of acetylcholinesterase (AChE). This compound was designed with the purpose of being a prophylactic reactivator, capable of interacting with different subdomains of the active site of AChE. To investigate these interactions, theoretical results from docking were first compared with experimental data of hybrid 5C, 4-PA, and two commercial oximes, on the reactivation of human AChE (HssAChE) inhibited by VX. Then, further docking studies, molecular dynamics simulations, and molecular mechanics Poisson–Boltzmann surface area calculations, were carried out to investigate reactivation performances, considering the near attack conformation (NAC) approach, prior to the nucleophilic substitution mechanism. Our results helped to elucidate the interactions of such molecules with the different subdomains of the active site of HssAChE. Additionally, NAC poses of each oxime were suggested for further theoretical studies on the reactivation reaction.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor and Francis Online-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Enzyme Inhibition and Medicinal Chemistry-
Palavras-chave: dc.subjectAcetylcholinesterase-
Palavras-chave: dc.subjectMolecular modeling-
Palavras-chave: dc.subjectNear attack conformation (NAC)-
Palavras-chave: dc.subject7-methoxytacrine-4-pyridinealdoxime (7-MEOTA-4-PA)-
Título: dc.titleMolecular modeling studies on the interactions of 7-methoxytacrine-4-pyridinealdoxime, 4-PA, 2-PAM, and obidoxime with VX-inhibited human acetylcholinesterase: a near attack conformation approach-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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