Potential Synergistic and Multitarget Effect of Herbal Pair Chuanxiong Rhizome-Paeonia Albifora Pall on Osteoarthritis Disease:A Computational Pharmacology Approach

【摘要】 Objective:To study the polypharmacological mechanism of herbal pair Chuanxiong Rhizome-Paeonia Albifora Pall(HP CXR-PAP) on the treatment for osteoarthritis(OA).Methods:Chemical space was used to discuss the similarities and differences between the molecule sets of HP CXR-PAP and drugs.Docking protocol was used to study the interaction between HP CXR-PAP and OA target enzymes.The similarities and differences of HP CXR-PAP and drugs in target spaces were elucidated by network features.Results:The plots between the molecule sets of HP CXR-PAP and drugs in chemical space had the majority in the same region, and compounds from HP CXR-PAP covered a much larger additional region of space than drug molecules, which denoted the diverse structural properties in the molecule set of HP CXR-PAP.The molecules in HP CXR-PAP had the properties of promiscuous drugs and combination drug,and both HP CXR-PAP ligand-target interaction network and drug ligand-target interaction network were similar in the interaction profiles and network features,which revealed the effects of multicomponent and multitarget.Conclusion:The clue of potential synergism was obtained in curing OA disease by Chinese medicine,which revealed the advantages of Chinese medicine for targeting osteoarthritis disease.更多还原

【Abstract】 Objective:To study the polypharmacological mechanism of herbal pair Chuanxiong Rhizome-Paeonia Albifora Pall(HP CXR-PAP) on the treatment for osteoarthritis(OA).Methods:Chemical space was used to discuss the similarities and differences between the molecule sets of HP CXR-PAP and drugs.Docking protocol was used to study the interaction between HP CXR-PAP and OA target enzymes.The similarities and differences of HP CXR-PAP and drugs in target spaces were elucidated by network features.Results:The plots between the molecule sets of HP CXR-PAP and drugs in chemical space had the majority in the same region, and compounds from HP CXR-PAP covered a much larger additional region of space than drug molecules, which denoted the diverse structural properties in the molecule set of HP CXR-PAP.The molecules in HP CXR-PAP had the properties of promiscuous drugs and combination drug,and both HP CXR-PAP ligand-target interaction network and drug ligand-target interaction network were similar in the interaction profiles and network features,which revealed the effects of multicomponent and multitarget.Conclusion:The clue of potential synergism was obtained in curing OA disease by Chinese medicine,which revealed the advantages of Chinese medicine for targeting osteoarthritis disease.更多还原