Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28488
Title: QSAR and docking studies of HCV NS3 serine protease inhibitors
Keywords: Hepatitis C virus
Serine protease inhibitors
Vírus da hepatite C
Inibidores da serina protease
Issue Date: 2013
Publisher: Bentham Science
Citation: CUNHA, E. F. F. da; MATOS, K. S.; RAMALHO, T. C. QSAR and docking studies of HCV NS3 serine protease inhibitors. Medicinal Chemistry, [S. l.], v. 9, n. 6, p. 774-805, 2013.
Abstract: Hepatitis 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.
URI: http://www.eurekaselect.com/112955/article
http://repositorio.ufla.br/jspui/handle/1/28488
Appears in Collections:DQI - Artigos publicados em periódicos

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