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dc.creatorSantos-Garcia, Letícia-
dc.creatorSilva, Daniela R.-
dc.creatorAssis, Letícia C.-
dc.creatorAssis, Tamiris M. de-
dc.creatorGajo, Giovanna C.-
dc.creatorFernandes, Ítalo Antônio-
dc.creatorRamalho, Teodorico C.-
dc.creatorCunha, Elaine F. F. da-
dc.date.accessioned2019-06-21T16:55:25Z-
dc.date.available2019-06-21T16:55:25Z-
dc.date.issued2018-07-
dc.identifier.citationSANTOS-GARCIA, L. et al. Design of novel N-myristoyltransferase inhibitors of leishmania donovani using four-dimensional quantitative structure-activity relationship analysis. Journal of the Brazilian Chemical Society, São Paulo, v. 29, n. 7, July 2018.pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/34885-
dc.description.abstractN-Myristoylation protein is catalyzed by N-myristoyltransferase (NMT), an essential target in Leishmania donovani, the causative agent of kala-azar. Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied to a series of 77 Leishmania donovani NMT inhibitors. Then, three new compounds were proposed using QSAR models. In addition, molecular docking was performed to predict the binding affinities and interaction modes among the proposed compounds and the NMT active site. In silico absorption, distribution, metabolism and excretion (ADME) evaluation was performed and potential inhibitors demonstrated satisfactory pharmacokinetic properties.pt_BR
dc.languageen_USpt_BR
dc.publisherSociedade Brasileira de Químicapt_BR
dc.rightsacesso abertopt_BR
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.sourceJournal of the Brazilian Chemical Societypt_BR
dc.subjectLeishmaniasispt_BR
dc.subjectInhibitorspt_BR
dc.subject4D-QSARpt_BR
dc.subjectDockingpt_BR
dc.titleDesign of novel N-myristoyltransferase inhibitors of leishmania donovani using four-dimensional quantitative structure-activity relationship analysispt_BR
dc.typeArtigopt_BR
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