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dc.creatorGoodarzi, Mohammad-
dc.creatorCunha, Elaine F. F. da-
dc.creatorFreitas, Matheus P.-
dc.creatorRamalho, Teodorico C.-
dc.date.accessioned2018-01-26T10:29:17Z-
dc.date.available2018-01-26T10:29:17Z-
dc.date.issued2010-11-
dc.identifier.citationGOODARZI, M. et al. QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides. European Journal of Medicinal Chemistry, Paris, v. 45, n. 11, p. 4879-4889. Nov. 2010.pt_BR
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0223523410005568#!pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/28460-
dc.description.abstractLeishmaniasis is a neglected disease transmitted in many tropical and sub-tropical countries, with few studies devoted to its treatment. In this work, the activities of two antileishmanial compound classes were modeled using Dragon descriptors, and multiple linear (MLR) and support vector machines (SVM) as linear and nonlinear regression methods, respectively. Both models were highly predictive, with calibration, leave-one-out validation and external validation R2 of 0.79, 0.72 and 0.78, respectively, for the MLR-based model, improving significantly to 0.98, 0.93 and 0.90 when using SVM modeling. Therefore, novel compounds were proposed using the QSAR models built by combining the substructures of the main active compounds of both classes. The most promising structures were docked into the active site of Leishmania donovani α,β tubulin (Ld-Tub), demonstrating the high affinity of some new structures when compared to existing antileishmanial compounds.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceEuropean Journal of Medicinal Chemistrypt_BR
dc.subjectLeishmaniasispt_BR
dc.subjectQuantitative structure-activity relationshipspt_BR
dc.subjectDiaryl sulfide compoundspt_BR
dc.subjectSulfonamidespt_BR
dc.subjectLeishmaniosept_BR
dc.subjectRelações quantitativas estrutura-atividadept_BR
dc.subjectCompostos de sulfureto de diarilopt_BR
dc.subjectSulfonamidaspt_BR
dc.titleQSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamidespt_BR
dc.typeArtigopt_BR
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