鸡血藤中黄酮类化合物与环氧合酶-2对接研究  

Molecular Docking Study on Spatholobus suberectus Dunn Flavonoids with Cyclooxygenase-2

作　　者：蒋延超[1] 蒋世云[1] 傅凤鸣[1] 黄凯[1] 康星欣 徐丹[1] 

机构地区：[1]广西科技大学生物与化学工程学院,柳州545006

出　　处：《天然产物研究与开发》2015年第5期809-815,共7页Natural Product Research and Development

基　　金：广西自然科学基金(2013GXNSFAA019168)

摘　　要：探索黄酮类化合物抗环氧合酶-2的分子机理,筛选鸡血藤中选择性抗环氧合酶-2的黄酮类化合物。本研究应用Autodock 4.2软件对环氧合酶和环氧合酶抑制剂进行分子对接研究,建立阳性抑制剂结合自由能与抑制活性关系模型,并筛选鸡血藤中选择性抗环氧合酶-2的黄酮类化合物。阳性抑制剂与环氧合酶的对接模型R2分别为0.96997和0.84171,建立了预测能力较好的对接模型,可用于指导环氧合酶抑制剂的筛选。筛选结果表明,3',4',7-三羟基黄酮、儿茶素、没食子儿茶素、表儿茶素具有较强的环氧合酶-2选择性抑制活性,可作为母体用于新型抗炎药物设计。Cyclooxygenase-2 is a key enzyme which catalyzes the conversion of arachidonic acid to prostaglandin. Cyclooxygenase-2 is an important target for developing anti-inflammatory drugs because prostagladin is an important inflammatory mediator. Spatholobus suberectus Dunn has anti-inflammatory effect,but the specific anti-inflammatory constituents require further investigation to confirm. To formulate the molecular mechanism of flavonoids inhibiting cyclooxygenase-2and screen flavonoids of S. suberectus with cyclooxygenase-2 selective-inhibitory activity. The Autodock 4. 2 software was used to do molecular docking studies of cyclooxygenase and cyclooxygenase inhibitor. Furthermore,flavonoids of S. suberectus were screened with cyclooxygenase-2 selective-inhibitory activity. Two satisfactory docking models（ R2,0. 96997,R2,0. 84171） of Positive inhibitor and cyclooxygenase possessing predictive capability were obtained. The two models can be applied to design selective cyclooxygenase-2 inhibitor. Among the 15 flavonoids of S. suberectus,3 ＇,4 ＇,7-trihydroxyflavone,catechin,gallocatechin,epicatechin has strong cyclooxygenase-2 selective-inhibitory activity. These compounds can be used as a matrix for the design of new type of anti-inflammatory drugs.

关 键 词：鸡血藤 黄酮类化合物 环氧合酶-2 分子对接 

分 类 号：R91[医药卫生—药学]