Computational pharmacology study of tougu xiaotong granule in preventing and treating knee osteoarthritis.
OBJECTIVE
To study the pharmacological properties of Tougu Xiaotong Granule (TGXTG) in preventing and treating knee osteoarthritis (KOA) at the molecular level.


METHODS
The computational methods, including principal component analysis, molecular docking, target-ligand space distribution, and the predictions of absorption, distribution, metabolism, excretion and toxicity (ADMET), were introduced to characterize the molecules in TGXTG.


RESULTS
The structural properties of molecules in TGXTG were more: diverse than those of the drug/drug-like molecules, and TGXTG could interact with significant target enzymes related to KOA. In addition, the cluster of effective components was preliminarily identified by the target-ligand space distributions. As to the results of ADMET properties, some of them were unsatisfactory, and were merely regarded as references here.


CONCLUSIONS
Based on this computational pharmacology study, TGXTG is a broad-spectrum recipe inhibiting many important target enzymes, which could effectively postpone the degeneration of spectrum cartilage by coordinately inhibiting the biological effects of cytokines, matrix metallopeptidase 3, and oxygen free radicals. radicals.
Fujian Academy of Integrative Medicine, Fujian College of Traditional Chinese Medicine, Fuzhou, China.
Chun-song
CS
Zheng
Hong-zhi
HZ
Ye
Xiao-jie
XJ
Xu
Xian-xiang
XX
Liu
D000818:Animals; D000893:Anti-Inflammatory Agents / Q000627:therapeutic use*; D004365:Drugs, Chinese Herbal / Q000627:therapeutic use*; D020370:Osteoarthritis, Knee / Q000188:drug therapy* / Q000517:prevention & control*
D000893:Anti-Inflammatory Agents; D004365:Drugs, Chinese Herbal; C528129:tougu xiaotong