Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (03): 446-450.doi: 10.3866/PKU.WHXB20090309

• ARTICLE • Previous Articles     Next Articles

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


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


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