Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening
文献类型：期刊论文
| 作者 | Li, Jing2 ; Liu, Xian2; Li, Shanshan2; Wang, Yulan2; Zhou, Nannan1,3; Luo, Cheng2; Luo, Xiaomin2; Zheng, Mingyue2; Jiang, Hualiang1,2,3; Chen, Kaixian2
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| 刊名 | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
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| 出版日期 | 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. |
| WOS关键词 | HCV PROTEASE INHIBITORS ; NS3 PROTEASE ; SERINE-PROTEASE ; DISCOVERY ; REPLICATION ; RESISTANCE ; MECHANISM ; INFECTION ; OPTIMIZATION ; BOCEPREVIR |
| 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研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000328624400096 |
| 出版者 | MDPI AG |
| 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. |
入库方式： OAI收割
来源：上海药物研究所
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