Molecular modeling of Mycobacterium tuberculosis dUTpase: docking and catalytic mechanism studies

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorCaetano, Melissa S.-
Autor(es): dc.creatorJosa, Daniela-
Autor(es): dc.creatorLuz, Gustavo P.-
Autor(es): dc.creatorFreitas, Elisangela A.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Data de aceite: dc.date.accessioned2026-02-09T12:26:01Z-
Data de disponibilização: dc.date.available2026-02-09T12:26:01Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2010-10-12-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28469-
Fonte completa do material: dc.identifierhttp://www.tandfonline.com/doi/abs/10.1080/07391102.2011.10508617-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1161227-
Descrição: dc.descriptionMycobacterium tuberculosis is a leading cause of infectious disease in the world today. This outlook is aggravated by a growing number of M. tuberculosis infections in individuals who are immunocompromised as a result of HIV infections. Thus, new and more potent anti-TB agents are necessary. Therefore, dUTpase was selected as a target enzyme to combat M. tuberculosis. In this work, molecular modeling methods involving docking and QM/MM calculations were carried out to investigate the binding orientation and predict binding affinities of some potential dUTpase inhibitors. Our results suggest that the best potential inhibitor investigated, among the compounds studied in this work, is the compound dUPNPP. Regarding the reaction mechanism, we concluded that the decisive stage for the reaction is the stage 1. Furthermore, it was also observed that the compounds with a −1 electrostatic charge presented lower activation energy in relation to the compounds with a −2 charge.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor & Francis-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure and Dynamics-
Palavras-chave: dc.subjectMycobacterium tuberculosis-
Palavras-chave: dc.subjectDUTpase enzyme-
Palavras-chave: dc.subjectTheoretical calculations-
Palavras-chave: dc.subjectEnzima dUTPase-
Palavras-chave: dc.subjectCálculos teóricos-
Título: dc.titleMolecular modeling of Mycobacterium tuberculosis dUTpase: docking and catalytic mechanism studies-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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