QSAR and docking studies of HCV NS3 serine protease inhibitors

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorMatos, Karina S.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T11:14:14Z-
Data de disponibilização: dc.date.available2026-02-09T11:14:14Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2013-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28488-
Fonte completa do material: dc.identifierhttp://www.eurekaselect.com/112955/article-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1136559-
Descrição: dc.descriptionHepatitis C virus (HCV) is a Hepacivirus that causes chronic liver disease, leading to hepatocellular carcinoma, cirrhosis, and chronic hepatitis in about 3% of the world population. In this study, novel HCV NS3 serine protease inhibitors based on 93 boceprevir analogs were studied by QSAR analyses using thermodynamic, structural and topological descriptors, including E-state descriptors. Novel compounds were proposed using the QSAR models. Both models were highly predictive, with calibration, leave-one-out validation and external validation R2 of 0.66, 0.65 and 0.52, respectively. The most promising structures were docked into the HCV NS3 serine protease active site demonstrating, then, the high affinity of some new structures.-
Idioma: dc.languageen-
Publicador: dc.publisherBentham Science-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceMedicinal Chemistry-
Palavras-chave: dc.subjectHepatitis C virus-
Palavras-chave: dc.subjectSerine protease inhibitors-
Palavras-chave: dc.subjectVírus da hepatite C-
Palavras-chave: dc.subjectInibidores da serina protease-
Título: dc.titleQSAR and docking studies of HCV NS3 serine protease inhibitors-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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