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

International Journal of Molecular Sciences

Jing Li¹  Xian Liu¹  Shanshan Li¹  Yulan Wang¹  Nannan Zhou²  Cheng Luo¹  Xiaomin Luo¹  Mingyue Zheng¹  Hualiang Jiang¹ 

[1] State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; E-Mails:;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; E-Mail:

关键词: hepatitis C virus (HCV);    NS3/NS4A serine protease;    structure-based drug design (SBDD);    virtual screening;   

DOI  :  10.3390/ijms141122845

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland