冬青植物中两个新半萜成分抗血栓活性的分子对接研究  

Molecular docking studies on the antithrombotic activity of two new hemiterpene compounds in the Holly plants

作　　者：郭小华[1] 薛小燕[2] 程齐来[1] 

机构地区：[1]赣南医学院药学院 [2]赣州市人民医院药剂科,江西赣州341000

出　　处：《赣南医学院学报》2017年第3期347-350,共4页JOURNAL OF GANNAN MEDICAL UNIVERSITY

基　　金：国家自然科学基金资助项目(81360627);江西省自然科学基金资助项目(20161BAB205227);江西省教育厅科学技术研究项目(GJJ161002);赣南医学院校级研究课题(YB201426)

摘　　要：目的:研究冬青植物中两个新半萜化合物与5种抗血栓靶蛋白的结合模式和相互作用。方法:采用AutoDock 4.2分子对接软件,将对接化合物二维结构转化成三维结构,确立其空间坐标,再设置受体蛋白的网格,并运行对接程序,进行对接运算。结果:两个化合物与ADP受体的对接数据优于参照化合物ADP受体抑制剂氯吡格雷,且在空间上构象上也更加匹配ADP受体的活性腔,呈现出与ADP受体较强的结合作用。结论:ADP受体可能是这两个化合物发挥抗血栓作用的潜在靶点。这一研究结果将为进一步的药理研究提供理论指导。Objective： To investigate the binding modes and interactions between two new hemiterpene compounds in Holly plants and 5 kinds of antithrombotic target proteins. Methods： The two-dimensional structures of the docking compounds were transformed into three-dimensional structures,and their spatial coordinates were established using Auto Dock 4. 2docking software. Then the grids of acceptor proteins were set up,and the docking program is run to perform the docking operation. Results： The docking data of two compounds with the ADP receptor was better than those of clopidogrel,which was a ADP receptor inhibitor. And from the space conformation the two compounds showed a strong binding effect on the ADP receptor,as they matched much better with the active cavity of ADP receptor compared to clopidogrel. Conclusion： ADP receptor may be a potential target for the antithrombotic effects. These results will provide a theoretical guidance for further pharmacological study.

关 键 词：冬青 活性成分 抗血栓 分子对接 

分 类 号：R285.5[医药卫生—中药学]