Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (03): 775-783.doi: 10.3866/PKU.WHXB20100320

• BIOPHYSICAL CHEMISTRY • Previous Articles     Next Articles

Computational Pharmacology of Jingzhi Tougu Xiaotong Granule in Preventing and Treating Osteoarthritis

ZHENG Chun-Song, XU Xiao-Jie, LIU Xian-Xiang, YE Hong-Zhi   

  1. Academy of Integrative Medicine, Fujian University of Traditional Chinese Medicine, Fuzhou 350108, P. R. China; College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China
  • Received:2009-11-02 Revised:2009-12-25 Published:2010-03-03
  • Contact: XU Xiao-Jie, LIU Xian-Xiang E-mail:xiaojxu@pku.edu.cn; liuxianxiang@163.com

Abstract:

The pharmacological mechanism of 514 compounds contained in a Chinese medicine, Jingzhi Tougu Xiaotong Granule (JZTGXTG) was studied by computational pharmacological methods including analysis of molecular similarity, chemical space, molecular docking, network technology, and the predictions of absorption, distribution, metabolism, excretion and toxicity (ADME/T). Results show that compounds in JZTGXTG have the diverse structural properties and most of these compounds have good drug-like properties in their chemical spaces. The possible action mechanism is illuminated and potential active-molecules of JZTGXTG are found by studying the interactions between 514 compounds of JZTGXTG and 35 drug targets related to osteoarthritis disease and the distribution of 514 compounds in drug-target space. By analyzing network parameters of JZTGXTG compound-target interaction network and drug-target interaction network including network heterogeneity and characteristic path length, the results reveal the molecular mechanism of multi-drugs, multi-targets, and multi-pathways in JZTGXTG. The results are helpful for understanding the complicated mechanismof JZTGXTG.

Key words: Molecular docking, Chemical space, Target space, Osteoarthritis, Computational pharmacology

MSC2000: 

  • O641