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Identification of novel small molecules as inhibitors of hepatitis C virus by structure-based virtual screening.

ABSTRACT: 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 ?M (IC50) were successfully identified by means of structure-based virtual screening. Compound 5 and compound 11, with an IC50 of 3.0 ?M and 5.1 ?M, respectively, are the two most potent molecules with low cytotoxicity.

SUBMITTER: Li J

PROVIDER: S-EPMC3856094 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature

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Identification of novel small molecules as inhibitors of hepatitis C virus by structure-based virtual screening.

Li Jing J Liu Xian X Li Shanshan S Wang Yulan Y Zhou Nannan N Luo Cheng C Luo Xiaomin X Zheng Mingyue M Jiang Hualiang H Chen Kaixian K

International journal of molecular sciences 20131120 11

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 (IC50) were successfully identified by means of structure-based virtual screening. Compound 5 and compound 11, with an IC50 of 3.0 μM and 5.1 μM, respectively, are the two most potent molecules with low cytotoxicity. ...[more]

PMID: 24264035

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