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,...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.展开更多
Computational pharmacological methods were used to study the distribution of 1729 compounds contained in a Chinese medicine,Qishen Yiqi Diwan,in chemical space.The results show that most of these compounds have good d...Computational pharmacological methods were used to study the distribution of 1729 compounds contained in a Chinese medicine,Qishen Yiqi Diwan,in chemical space.The results show that most of these compounds have good drug-like properties.Molecular docking was used to study the interactions between 1729 compounds of Qishen Yiqi Diwan and 26 drug targets related to cardiovascular disease and the distribution of 1729 compounds in drug-target space.The results may shed light on the action mechanism and the search for the active compounds in Qishen Yiqi Diwan.展开更多
基金Supported by the National Natural Science Foundation of China (No.30672701)Chen Ke-ji Integrative Medicine Development Foundation(No.2008J1004-27CKJ2008064)Major Project of Department of Science & Technology,Fujian Province(No. 2006Y0016,2009Y0029)
文摘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.
基金Supported by National Key Special Project of Science and Technology for Innovation Drugs of China (Grant No. 2008ZX09401-006)
文摘Computational pharmacological methods were used to study the distribution of 1729 compounds contained in a Chinese medicine,Qishen Yiqi Diwan,in chemical space.The results show that most of these compounds have good drug-like properties.Molecular docking was used to study the interactions between 1729 compounds of Qishen Yiqi Diwan and 26 drug targets related to cardiovascular disease and the distribution of 1729 compounds in drug-target space.The results may shed light on the action mechanism and the search for the active compounds in Qishen Yiqi Diwan.
