Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorGuimarães, Ana P.-
Autor(es): dc.creatorSouza, Felipe R. de-
Autor(es): dc.creatorOliveira, Aline A.-
Autor(es): dc.creatorGonçalves, Arlan S.-
Autor(es): dc.creatorAlencastro, Ricardo B. de-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorFrança, Tanos C. C.-
Data de aceite: dc.date.accessioned2026-02-09T11:36:59Z-
Data de disponibilização: dc.date.available2026-02-09T11:36:59Z-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2015-02-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41192-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0223523414009453-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1143591-
Descrição: dc.descriptionRecently we constructed a homology model of the enzyme thymidylate kinase from Variola virus (VarTMPK) and proposed it as a new target to the drug design against smallpox. In the present work, we used the antivirals cidofovir and acyclovir as reference compounds to choose eleven compounds as leads to the drug design of inhibitors for VarTMPK. Docking and molecular dynamics (MD) studies of the interactions of these compounds inside VarTMPK and human TMPK (HssTMPK) suggest that they compete for the binding region of the substrate and were used to propose the structures of ten new inhibitors for VarTMPK. Further docking and MD simulations of these compounds, inside VarTMPK and HssTMPK, suggest that nine among ten are potential selective inhibitors of VarTMPK.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceEuropean Journal of Medicinal Chemistry-
Palavras-chave: dc.subjectVariola virus-
Palavras-chave: dc.subjectThymidylate kinase-
Palavras-chave: dc.subjectSmallpox-
Palavras-chave: dc.subjectDocking-
Palavras-chave: dc.subjectMolecular dynamics-
Título: dc.titleDesign of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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