Discovery of flavonoid derivatives as anti-HCV agents via pharmacophore search combining molecular docking strategy
Discovery of flavonoid derivatives as anti-HCV agents via pharmacophore search combining molecular docking strategy
复制标题
通过药效团搜索结合分子对接策略发现黄酮类衍生物作为抗HCV药物
DOI：
10.1016/j.ejmech.2012.03.002
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发表时间：
2012-06-01
影响因子：
6.7
通讯作者：
Ye, De-Yong
中科院分区：
文献类型：
--
作者：
Liu, Ming-Ming;Zhou, Lu;Ye, De-Yong
基于共同特征的药效团和基于结构的对接方法已被用于从我们的内部数据库中识别新的抗丙型肝炎病毒候选药物。在体外试验中，共筛选出31个在硅胶中鉴定的命中物。20个化合物显示了抗丙型肝炎病毒的活性(EC50和lt；50MU M)，其中包括两个天然存在的低微摩尔EC50值的黄酮芹菜素(21)和木犀草素(22)，以及三个中等效力的新型支架化合物(23，24和25)。此外，还根据目前对黄酮类抗丙型肝炎候选药物的了解以及结合电子检测和体外检测的结果进行了药效团的提纯。(C)2012年爱思唯尔·马森公司。版权所有。
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.