Computational Pharmacology Study of Tougu Xiaotong Granule(透骨消痛颗粒) in Preventing and Treating Knee Osteoarthritis

【摘要】 <正>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 broadspectrum 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.更多还原

【Abstract】 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 broadspectrum 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.更多还原