OBJECTIVE:To find the active ingredient of on antithrombotic chuanxiong rhizoma using computer aided drug de-sign. METHODS:Using"thrombosis"as keyword,thrombosis related proteins were searched and screened in therapeutic target da-tabase;target proteins'three-dimensional structure were downloaded in protein database,then the protein preparing tool were used to determine the coordinates of the active area center. PyRx software and Discovery Studio Visualizer were used to match the 247 small molecules of chuanxiong rhizoma with target protein that downloaded from Taiwan traditional Chinese medicine database. The active molecules were screened and binding force was analyzed. RESULTS:Active molecules of neochlorogenic acid,1-H-benz-imidazole-2-amine,3,8-dihydrodiligustilide,chuanxiongterpene were selected by blinding energy,and there were high binding ac-tivity among these active molecules,thrombin,antithrombinⅢ,coagulation factorⅩa and thrombomodulin,and the binding ener-gy were -6.1,-4.5,-7.7,-8.6 kJ/mol. Analysis results showed van Edward force and electrostatic interactions played an im-portant role in their respective docking. CONCLUSIONS:Neochlorogenic acid,1-H-benzimidazole-2-amine,3,8-dihydrodiligusti-lide,chuanxiongterpene may be the antithrombotic activity ingredients of Chuanxiong rhizoma.%目的:运用计算机辅助药物设计寻找川芎抗血栓活性成分.方法:以"血栓症"为关键词,从治疗靶蛋白数据库中搜索筛选川芎抗血栓靶蛋白;再从蛋白质数据库中查询目标靶蛋白并下载其三维结构,采用蛋白质预处理工具确定活性区域中心坐标,应用PyRx和Discovery Studio Visualizer软件对从台湾中医药资料库下载的247个川芎小分子与靶蛋白进行分子对接,通过结合能筛选出活性成分并分析结合作用力.结果:筛选出4个活性成分即新绿原酸、1-H-苯并咪唑-2-胺、3,8-二羟基酰内酯、川芎三萜,其分别与凝血酶、抗凝血酶Ⅲ、凝血因子Ⅹa、血栓调节蛋白具有较高结合活性,结合能分别为-6.1、-4.5、-7.7、-8.6 kJ/mol;分析结果显示范德华力、静电作用力在对接中发挥着重要作用.结论:新绿原酸、1-H-苯并咪唑-2-胺、3,8-二羟基酰内酯、川芎三萜可能是中药川芎抗血栓的活性成分.
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