Discovery of flavonoid derivatives as anti-HCV agents via pharmacophore search combining molecular docking strategy
文献类型：期刊论文
| 作者 | Liu, Ming-Ming3; Zhou, Lu3; He, Pei-Lan2; Zhang, Yi-Nan3; Zhou, Jia-Yi3; Shen, Qing3; Chen, Xin-Wen1; Zuo, Jian-Ping2 ; Li, Wei3; Ye, De-Yong3
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| 刊名 | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 2012-06 |
| 卷号 | 52页码:33-43 |
| 关键词 | Anti-HCV agents NS5B polymerase Flavonoids Ligand-based pharmacophore Virtual screening |
| ISSN号 | 0223-5234 |
| DOI | 10.1016/j.ejmech.2012.03.002 |
| 文献子类 | Article |
| 英文摘要 | Common feature based pharmacophore and structure-based docking approaches have been employed in the identification of novel anti-HCV candidates from our in-house database. A total of 31 hits identified in silico were screened in vitro assay. 20 Compounds demonstrated anti-HCV activities (EC50 < 50 mu M), including two naturally occurring flavones apigenin (21) and luteolin (22) with low micromole EC50 values and three compounds (23, 24 and 25) of novel scaffolds with moderate potencies. In addition, pharmacophore refinement was also conducted based on the current knowledge of flavone-derived anti-HCV candidates and the results of combined in silico and in vitro assays. (C) 2012 Elsevier Masson SAS. All rights reserved. |
| WOS关键词 | DEPENDENT RNA-POLYMERASE ; HEPATITIS-C VIRUS ; ACTIVE-SITE ; INHIBITORS ; DESIGN ; NS5B ; INFECTION ; ACIDS ; ADK |
| 资助项目 | National Drug Innovative Program[2009ZX09301-011] ; National Natural Science Foundation of China[20902013] ; National Natural Science Foundation of China[30973641] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000304291600004 |
| 出版者 | ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/278065]  |
| 专题 | 药理学第一研究室 |
| 通讯作者 | Li, Wei |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Virol, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; 3.Fudan Univ, Dept Chem, Sch Pharm, Shanghai 201203, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Liu, Ming-Ming,Zhou, Lu,He, Pei-Lan,et al. Discovery of flavonoid derivatives as anti-HCV agents via pharmacophore search combining molecular docking strategy[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2012,52:33-43. |
| APA | Liu, Ming-Ming.,Zhou, Lu.,He, Pei-Lan.,Zhang, Yi-Nan.,Zhou, Jia-Yi.,...&Ye, De-Yong.(2012).Discovery of flavonoid derivatives as anti-HCV agents via pharmacophore search combining molecular docking strategy.EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,52,33-43. |
| MLA | Liu, Ming-Ming,et al."Discovery of flavonoid derivatives as anti-HCV agents via pharmacophore search combining molecular docking strategy".EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY 52(2012):33-43. |
入库方式： OAI收割
来源：上海药物研究所
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