Study on the Computer Virtual Screening of Antithrombotic Active Ingredients in Chuanxiong Rhizoma / 中国药房
China Pharmacy
;
(12): 2182-2196, 2017.
Artículo
en Chino
| WPRIM
| ID: wpr-612347
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.
Texto completo:
Disponible
Índice:
WPRIM (Pacífico Occidental)
Tipo de estudio:
Estudio diagnóstico
/
Estudio de tamizaje
Idioma:
Chino
Revista:
China Pharmacy
Año:
2017
Tipo del documento:
Artículo
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