Objective： To study the pharmacological properties of Tougu Xiaotong Granule （透骨消痛颗粒, 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. Conclusion： Based on this computational pharmacology study, TGXTG is a broad- spectrum recipe inhibiting many important target enzymes, which could effectively postpone the degeneration of cartilage by coordinately inhibiting the biological effects of cytokines, matrix metallopeptidase 3, and oxygen free radicals.
