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dc.creatorGarcia, Danielle Rodrigues-
dc.creatorSouza, Felipe Rodrigues de-
dc.creatorGuimarães, Ana Paula-
dc.creatorRamalho, Teodorico Castro-
dc.creatorAguiar, Alcino Palermo de-
dc.creatorFrança, Tanos Celmar Costa-
dc.date.accessioned2020-05-14T15:37:59Z-
dc.date.available2020-05-14T15:37:59Z-
dc.date.issued2019-
dc.identifier.citationGARCIA, D. R. et al. Design of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox: part II. Journal of Biomolecular Structure and Dynamics, [S.l.], v. 37, n. 17, 2019.pt_BR
dc.identifier.urihttps://www.tandfonline.com/doi/abs/10.1080/07391102.2018.1554510pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/40902-
dc.description.abstractAcknowledging the importance of studies toward the development of measures against terrorism and bioterrorism, this study aims to contribute to the design of new prototypes of potential drugs against smallpox. Based on a former study, nine synthetic feasible prototypes of selective inhibitors for thymidylate kinase from Variola virus (VarTMPK) were designed and submitted to molecular docking, molecular dynamics simulations and binding energy calculations. The compounds are simplifications of two more complex scaffolds, with a guanine connected to an amide or alcohol through a spacer containing ether and/or amide groups, formerly suggested as promising for the design of selective inhibitors of VarTMPK. Our study showed that, despite the structural simplifications, the compounds presented effective energy values in interactions with VarTMPK and HssTMPK and that the guanine could be replaced by a simpler imidazole ring linked to a –NH2 group, without compromising the affinity for VarTMPK. It was also observed that a positive charge in the imidazole ring is important for the selectivity toward VarTMPK and that an amide group in the spacer does not contribute to selectivity. Finally, prototype 3 was pointed as the most promising to be synthesized and experimentally evaluated.pt_BR
dc.languageen_USpt_BR
dc.publisherTaylor and Francis Onlinept_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Biomolecular Structure and Dynamicspt_BR
dc.subjectDrug designpt_BR
dc.subjectVariola viruspt_BR
dc.subjectThymidylate kinasept_BR
dc.subjectSmallpoxpt_BR
dc.subjectDockingpt_BR
dc.subjectMolecular dynamics simulationspt_BR
dc.titleDesign of inhibitors of thymidylate kinase from Variola virus as new selective drugs against smallpox: part IIpt_BR
dc.typeArtigopt_BR
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