中国药房2017，Vol.28Issue(16)：2182-2196,15.DOI:10.6039/j.issn.1001-0408.2017.16.06
川芎中抗血栓活性成分的计算机虚拟筛选研究
Study on the Computer Virtual Screening of Antithrombotic Active Ingredients in Chuanxiong Rhizoma
摘要
Abstract
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.关键词
血栓症/川芎/计算机辅助药物设计/虚拟筛选/靶蛋白/分子对接/活性成分Key words
Thrombogenesis/Chuanxiong rhizoma/Computer aided drug design/Virtual screening/Target protein/Molecular docking/Active ingredients分类
医药卫生引用本文复制引用
刘福和,陈少军,倪文娟..川芎中抗血栓活性成分的计算机虚拟筛选研究[J].中国药房,2017,28(16):2182-2196,15.基金项目
浙江省自然科学基金资助项目(No.LY15H280009) （No.LY15H280009）
