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dc.creatorRamalho, Teodorico C.-
dc.creatorCaetano, Melissa S.-
dc.creatorJosa, Daniela-
dc.creatorLuz, Gustavo P.-
dc.creatorFreitas, Elisangela A.-
dc.creatorCunha, Elaine F. F. da-
dc.date.accessioned2018-01-26T12:19:06Z-
dc.date.available2018-01-26T12:19:06Z-
dc.date.issued2010-10-12-
dc.identifier.citationRAMALHO, T. C. et al. Molecular modeling of Mycobacterium tuberculosis dUTpase: docking and catalytic mechanism studies. Journal of Biomolecular Structure and Dynamics, New York, v. 28, n. 6, p. 907-917, 12 Oct. 2010.pt_BR
dc.identifier.urihttp://www.tandfonline.com/doi/abs/10.1080/07391102.2011.10508617pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/28469-
dc.description.abstractMycobacterium 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.pt_BR
dc.languageen_USpt_BR
dc.publisherTaylor & Francispt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Biomolecular Structure and Dynamicspt_BR
dc.subjectMycobacterium tuberculosispt_BR
dc.subjectDUTpase enzymept_BR
dc.subjectTheoretical calculationspt_BR
dc.subjectEnzima dUTPasept_BR
dc.subjectCálculos teóricospt_BR
dc.titleMolecular modeling of Mycobacterium tuberculosis dUTpase: docking and catalytic mechanism studiespt_BR
dc.typeArtigopt_BR
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