Oxime K074: in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorKuca, Kamil-
Autor(es): dc.creatorMusilek, Kamil-
Autor(es): dc.creatorJun, Daniel-
Autor(es): dc.creatorNepovimova, Eugenie-
Autor(es): dc.creatorSoukup, Ondrej-
Autor(es): dc.creatorKorabecny, Jan-
Autor(es): dc.creatorFrança, Tanos C. C.-
Autor(es): dc.creatorCastro, Alexandre A. de-
Autor(es): dc.creatorKrejcar, Ondrej-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T12:19:31Z-
Data de disponibilização: dc.date.available2026-02-09T12:19:31Z-
Data de envio: dc.date.issued2020-08-24-
Data de envio: dc.date.issued2020-08-24-
Data de envio: dc.date.issued2019-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/42614-
Fonte completa do material: dc.identifierhttps://www.tandfonline.com/doi/abs/10.1080/15569543.2018.1485702-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1159019-
Descrição: dc.descriptionOxime K074 was formerly considered to be a lead structure for design of novel oximes for reactivation of tabun-inhibited acetylcholinesterase (AChE). In this study, we are summarizing its reactivation activity in case of other nerve agents (sarin, cyclosarin, VX and Russian VX) and pesticides (chlorpyrifos, methylchlorpyrifos and DDVP). For this purpose, standard in vitro method using rat brain homogenate was used. As resulted, oxime K074 was able to reactivate brain ChE (cholinesterases) inhibited by all used nerve agents and pesticides excluding cyclosarin-inhibited ChE. Only slight modification in structure of sarin (isopropyl moiety) and cyclosarin (cyclohexyl moiety) caused extraordinary differences in the reactivation of acetylcholinesterase inhibited by these nerve agents. Obtained molecular docking results suggest that the oxime K074 interacts very well with the inhibitors addressed in this work, and the data obtained by the QM/MM approach showed a good correlation with our experimental results of reactivation rate (%) by the oxime K074.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor and Francis Online-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceToxin Reviews-
Palavras-chave: dc.subjectReactivator-
Palavras-chave: dc.subjectNerve agent-
Palavras-chave: dc.subjectCholinesterases-
Palavras-chave: dc.subjectAntidote-
Palavras-chave: dc.subjectPesticides-
Título: dc.titleOxime K074: in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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