QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorGoodarzi, Mohammad-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T11:41:43Z-
Data de disponibilização: dc.date.available2026-02-09T11:41:43Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2010-11-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28460-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0223523410005568#!-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1145385-
Descrição: dc.descriptionLeishmaniasis 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.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceEuropean Journal of Medicinal Chemistry-
Palavras-chave: dc.subjectLeishmaniasis-
Palavras-chave: dc.subjectQuantitative structure-activity relationships-
Palavras-chave: dc.subjectDiaryl sulfide compounds-
Palavras-chave: dc.subjectSulfonamides-
Palavras-chave: dc.subjectLeishmaniose-
Palavras-chave: dc.subjectRelações quantitativas estrutura-atividade-
Palavras-chave: dc.subjectCompostos de sulfureto de diarilo-
Palavras-chave: dc.subjectSulfonamidas-
Título: dc.titleQSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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