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.
出处
《中国天然药物》
SCIE
CAS
CSCD
北大核心
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)~~
