Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening

Hepatitis C virus (HCV) NS3/NS4A serine protease is essential for viral replication, which is regarded as a promising drug target for developing direct-acting anti-HCV agents. In this study, sixteen novel compounds with cell-based HCV replicon activity ranging from 3.0 to 28.2 μM (IC(50)) were succe...

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Autores principales: Li, Jing, Liu, Xian, Li, Shanshan, Wang, Yulan, Zhou, Nannan, Luo, Cheng, Luo, Xiaomin, Zheng, Mingyue, Jiang, Hualiang, Chen, Kaixian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3856094/
https://www.ncbi.nlm.nih.gov/pubmed/24264035
http://dx.doi.org/10.3390/ijms141122845
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author Li, Jing
Liu, Xian
Li, Shanshan
Wang, Yulan
Zhou, Nannan
Luo, Cheng
Luo, Xiaomin
Zheng, Mingyue
Jiang, Hualiang
Chen, Kaixian
author_facet Li, Jing
Liu, Xian
Li, Shanshan
Wang, Yulan
Zhou, Nannan
Luo, Cheng
Luo, Xiaomin
Zheng, Mingyue
Jiang, Hualiang
Chen, Kaixian
author_sort Li, Jing
collection PubMed
description Hepatitis C virus (HCV) NS3/NS4A serine protease is essential for viral replication, which is regarded as a promising drug target for developing direct-acting anti-HCV agents. In this study, sixteen novel compounds with cell-based HCV replicon activity ranging from 3.0 to 28.2 μM (IC(50)) were successfully identified by means of structure-based virtual screening. Compound 5 and compound 11, with an IC(50) of 3.0 μM and 5.1 μM, respectively, are the two most potent molecules with low cytotoxicity.
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spelling pubmed-38560942013-12-09 Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening Li, Jing Liu, Xian Li, Shanshan Wang, Yulan Zhou, Nannan Luo, Cheng Luo, Xiaomin Zheng, Mingyue Jiang, Hualiang Chen, Kaixian Int J Mol Sci Article Hepatitis C virus (HCV) NS3/NS4A serine protease is essential for viral replication, which is regarded as a promising drug target for developing direct-acting anti-HCV agents. In this study, sixteen novel compounds with cell-based HCV replicon activity ranging from 3.0 to 28.2 μM (IC(50)) were successfully identified by means of structure-based virtual screening. Compound 5 and compound 11, with an IC(50) of 3.0 μM and 5.1 μM, respectively, are the two most potent molecules with low cytotoxicity. Molecular Diversity Preservation International (MDPI) 2013-11-20 /pmc/articles/PMC3856094/ /pubmed/24264035 http://dx.doi.org/10.3390/ijms141122845 Text en © 2013 by the authors; licensee MDPI, Basel, Switzerland http://creativecommons.org/licenses/by/3.0/ This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Li, Jing
Liu, Xian
Li, Shanshan
Wang, Yulan
Zhou, Nannan
Luo, Cheng
Luo, Xiaomin
Zheng, Mingyue
Jiang, Hualiang
Chen, Kaixian
Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
title Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
title_full Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
title_fullStr Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
title_full_unstemmed Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
title_short Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
title_sort identification of novel small molecules as inhibitors of hepatitis c virus by structure-based virtual screening
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3856094/
https://www.ncbi.nlm.nih.gov/pubmed/24264035
http://dx.doi.org/10.3390/ijms141122845
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