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

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 / Revised: 6 November 2013 / Accepted: 7 November 2013 / Published: 20 November 2013
(This article belongs to the collection Proteins and Protein-Ligand Interactions)

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 hepatitis C virus (HCV); NS3/NS4A serine protease; structure-based drug design (SBDD); virtual screening
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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.

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