Int. J. Mol. Sci. 2013, 14(11), 22845-22856; doi:10.3390/ijms141122845
Article

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

1 State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China 2 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
(This article belongs to the Special Issue Proteins and Protein-Ligand Interactions)
PDF Full-text Download PDF Full-Text [505 KB, uploaded 20 November 2013 10:54 CET]
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

Article Statistics

Load and display the download statistics.

Citations to this Article

Cite This Article

MDPI and ACS Style

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.

AMA Style

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.

Chicago/Turabian Style

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.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert