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Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China
State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China
* Author to whom correspondence should be addressed.
Received: 12 September 2013; in revised form: 6 November 2013 / Accepted: 7 November 2013 / Published: 20 November 2013
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 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.
Keywords: hepatitis C virus (HCV); NS3/NS4A serine protease; structure-based drug design (SBDD); virtual screening
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Li, J.; Liu, X.; Li, S.; Wang, Y.; Zhou, N.; Luo, C.; Luo, X.; Zheng, M.; Jiang, H.; Chen, K. Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening. Int. J. Mol. Sci. 2013, 14, 22845-22856.
Li J, Liu X, Li S, Wang Y, Zhou N, Luo C, Luo X, Zheng M, Jiang H, Chen K. Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening. International Journal of Molecular Sciences. 2013; 14(11):22845-22856.
Li, Jing; Liu, Xian; Li, Shanshan; Wang, Yulan; Zhou, Nannan; Luo, Cheng; Luo, Xiaomin; Zheng, Mingyue; Jiang, Hualiang; Chen, Kaixian. 2013. "Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening." Int. J. Mol. Sci. 14, no. 11: 22845-22856.