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

doi:10.3390/ijms141122845

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	Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
	Li, Jing2 ; Liu, Xian 2; Li, Shanshan 2; Wang, Yulan 2; Zhou, Nannan 1,3; Luo, Cheng2 ; Luo, Xiaomin2 ; Zheng, Mingyue2 ; Jiang, Hualiang1,2,3 ; Chen, Kaixian2
刊名	INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
	2013-11
卷号	14 期号:11 页码:22845-22856
关键词	hepatitis C virus (HCV) NS3 NS4A serine protease structure-based drug design (SBDD) virtual screening
ISSN号	1422-0067
DOI	10.3390/ijms141122845
文献子类	Article
英文摘要	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 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.
资助项目	National Natural Science Foundation of China[81001399] ; National High Technology Research and Development Program of China[2012AA020302] ; Key projects of the National Science and Technology Pillar Program[2013ZX09507-004]
WOS关键词	HCV PROTEASE INHIBITORS ; NS3 PROTEASE ; SERINE-PROTEASE ; DISCOVERY ; REPLICATION ; RESISTANCE ; MECHANISM ; INFECTION ; OPTIMIZATION ; BOCEPREVIR
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	MDPI AG
WOS记录号	WOS:000328624400096
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/277389]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室国家新药筛选中心
通讯作者	Zheng, Mingyue
作者单位	1.E China Univ Sci & Technol, Sch Pharm, Shanghai Key Lab Chem Biol, Shanghai 200237, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China; 3.E China Univ Sci & Technol, Sch Pharm, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;
推荐引用方式 GB/T 7714	Li, Jing,Liu, Xian,Li, Shanshan,et al. Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening[J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,2013,14(11):22845-22856.
APA	Li, Jing.,Liu, Xian.,Li, Shanshan.,Wang, Yulan.,Zhou, Nannan.,...&Chen, Kaixian.(2013).Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,14(11),22845-22856.
MLA	Li, Jing,et al."Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 14.11(2013):22845-22856.