从黄酮类化合物中初步虚拟筛选天然产物类COX-2抑制剂及其体外生物活性检测(英文)  

Primary Virtual and in vitro Bioassay Screening of Natural Inhibitors from Flavonoids against COX-2

作　　者：李亚迪[1] Christopher M.Frenz 陈勉华[1] 王玉荣[1] 李凤娟[1] 罗成[1,3] 梁宁[1] 杨华[1] Lars bohlin 王昌禄[1] 

机构地区：[1]天津科技大学食品营养与安全重点实验室,天津300222 [2]纽约科技大学计算机工程技术学院 [3]塔尔图大学生物技术学院 [4]乌普萨拉大学药物化学学院

出　　处：《中国天然药物》2011年第2期156-160,共5页

基　　金：supported by National Project of Scientific and Technical Supporting Programs funded by Ministry of Science & Technology of China (No. 2006BAD27B06-2);Tianjin Municipal Rural Affair Committee of China (No. 0502170)~~

摘　　要：目的:从黄酮类化合物中筛选COX-2抑制剂。方法:通过虚拟筛选及体外生物活性检测进行筛选。结果:通过iG EMDOCK软件从ZINC以及PUBCHEM数据库中筛选得到9个具有COX-2抑制作用的黄酮类化合物,每个化合物进行了体外活力检测并计算IC50,其中矢车菊黄素和木犀草素的IC50分别为45和36.6μmol·L-1。结论:矢车菊黄素和木犀草素可能是具有潜在COX-2抑制作用的化合物。In this study, we reported the screening of 9 compounds of flavonoids from the ZINC and PubChem databases （containing 2 092 flavonoids） using the iGEMDOCK software tool against the COX-2 3D protein structures. Each compound was also evaluated by an in vitro bioassay testing the inhibition of COX-2. Centaureidin and luteolin were found to be the potential inhibitors of COX-2 as demonstrated by IC50： 45 and 36.6 μmol·L-1, respectively. In addition, structure activity relationships and other important factors of the flavonoids binding to the active site of COX-2 were discussed, which is expected for further rational drug design.

关 键 词：抑制剂 黄酮类化合物 COX-2 构效关系 生物活性 

分 类 号：R96[医药卫生—药理学]