Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from yersinia pestis

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorBastos, Leonardo da Costa-
Autor(es): dc.creatorSouza, Felipe Rodrigues de-
Autor(es): dc.creatorGuimarães, Ana Paula-
Autor(es): dc.creatorSirouspour, Mehdi-
Autor(es): dc.creatorGuizado, Teobaldo Ricardo Cuya-
Autor(es): dc.creatorForgione, Pat-
Autor(es): dc.creatorRamalho, Teodorico Castro-
Autor(es): dc.creatorFrança, Tanos Celmar Costa-
Data de aceite: dc.date.accessioned2026-02-09T12:14:11Z-
Data de disponibilização: dc.date.available2026-02-09T12:14:11Z-
Data de envio: dc.date.issued2019-09-26-
Data de envio: dc.date.issued2019-09-26-
Data de envio: dc.date.issued2016-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/36938-
Fonte completa do material: dc.identifierhttps://www.tandfonline.com/doi/full/10.1080/07391102.2015.1110832-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1157220-
Descrição: dc.descriptionIn the present work, we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague. Potential inhibitors of DHFR from Yersinia pestis (YpDHFR) were selected by virtual screening and subjected to docking, molecular dynamics (MD) simulations, and Poisson–Boltzmann surface area method, in order to evaluate their interactions in the active sites of YpDHFR and human DHFR (HssDHFR). The results suggested selectivity for three compounds that were further used to propose the structures of six new potential selective inhibitors for YpDHFR.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor & Francis Online-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure & Dynamics-
Palavras-chave: dc.subjectPlague-
Palavras-chave: dc.subjectYersinia pestis-
Palavras-chave: dc.subjectVirtual screening-
Palavras-chave: dc.subjectDocking-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectSelective inhibition-
Título: dc.titleVirtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from yersinia pestis-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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