Study on the Computer Virtual Screening of Antithrombotic Active Ingredients in Chuanxiong Rhizoma
10.6039/j.issn.1001-0408.2017.16.06
- VernacularTitle:川芎中抗血栓活性成分的计算机虚拟筛选研究
- Author:
Fuhe LIU
;
Shaojun CHEN
;
Wenjuan NI
- Keywords:
Thrombogenesis;
Chuanxiong rhizoma;
Computer aided drug design;
Virtual screening;
Target protein;
Molecular docking;
Active ingredients
- From:
China Pharmacy
2017;28(16):2182-2196
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE:To find the active ingredient of on antithrombotic chuanxiong rhizoma using computer aided drug de-sign. METHODS:Usingthrombosisas 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.
