物理化学学报 >> 2009, Vol. 25 >> Issue (03): 446-450.doi: 10.3866/PKU.WHXB20090309

研究论文 上一篇    下一篇

中药补气与活血分子作用机理的计算机模拟

吴钉红 徐筱杰   

  1. 广州中医药大学第二临床医院, 广州 510006; 北京大学化学与分子工程学院, 北京 100871
  • 收稿日期:2008-09-24 修回日期:2008-12-05 发布日期:2009-03-02
  • 通讯作者: 徐筱杰 E-mail:xiaojxu@pku.edu.cn

Computational Simulation of Benefiting Qi and Activating Blood Mechanismof Traditional Chinese Medicine

 WU Ding-Hong, XU Xiao-Jie   

  1. The Second Clinical Hospital, Guangzhou University of Chinese Medicine, Guangzhou 510006, P. R. China; College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
  • Received:2008-09-24 Revised:2008-12-05 Published:2009-03-02
  • Contact: XU Xiao-Jie E-mail:xiaojxu@pku.edu.cn

摘要:

采用分子相似性分析、分子对接和生物网络技术等计算机模拟方法对治疗冠心病的中药活血与补气的分子作用机理进行研究. 结果表明, 计算机模拟方法可以体现化合物的结构差异, 并提示中药中化学成分与相关靶标相互作用的分子机理, 而生物网络的构建和分析可以将化学成分的聚类、差异, 以及有效成分与相关靶标的复杂分子作用机理可视化.

关键词: 中药; 补气, 活血, 分子机理, 计算机模拟

Abstract:

Benefiting Qi and activating blood mechanism of traditional Chinese medicine (TCM) at the molecular level were studied by computational methods including analysis of molecular similarity, molecular docking, and the technology of network. It was found that computer methods could distinguish the structural diversity of compounds fromTCMand could reveal the molecular mechanism of the interaction between effective compounds and their related targets. The construction and analysis could intuitively trace out the cluster and diversity of compounds, as well as the complex molecular mechanismof the effective compounds and the related targets.

Key words: Traditional chinese medicine (TCM), Benefiting Qi, Activating blood, Molecular mechanism, Computer simulation

MSC2000: 

  • O641