Background:We used integrated pharmacology and molecular docking to investigate the mechanism of action of Danggui Shaoyao San(DSS)in the treatment of polycystic ovary syndrome(PCOS),and to provide a basis for subsequ...Background:We used integrated pharmacology and molecular docking to investigate the mechanism of action of Danggui Shaoyao San(DSS)in the treatment of polycystic ovary syndrome(PCOS),and to provide a basis for subsequent systematic studies.Methods:The Integrative Pharmacology-based Research Platform of Traditional Chinese Medicine(TCMIP)V2.0 was used for target prediction of the drugs within DSS.Relevant targets for PCOS were retrieved in the human gene database(GeneCards)and imported within TCMIP V2.0.Relying on the“Chinese medicine association network mining”module in the TCMIP V2.0 platform,the“drug target-disease target”interaction network is constructed.We continue to enrich and analyze the potential targets of the above drugs for disease intervention through the TCMIP V2.0 platform,draw a multidimensional network map of“Chinese herbal medicine–chemical composition–disease–potential target–pathway”and validate the intersection of chemical composition and drug with disease by molecular docking.Results:There are 88 potential targets and 28 potential core targets among the action targets of DSS and PCOS.Combined with protein-protein interaction network analysis,the potential core targets of disease and drug intersection are estrogen receptor 1 androgen receptor.The binding energies obtained by molecular docking were all≤-5.0 kJ/moL,indicating that the potentially active chemical components have good binding activity to the intersection targets.Conclusion:DSS has the potential to be a multi-target and multi-pathway treatment for PCOS.展开更多
文摘Background:We used integrated pharmacology and molecular docking to investigate the mechanism of action of Danggui Shaoyao San(DSS)in the treatment of polycystic ovary syndrome(PCOS),and to provide a basis for subsequent systematic studies.Methods:The Integrative Pharmacology-based Research Platform of Traditional Chinese Medicine(TCMIP)V2.0 was used for target prediction of the drugs within DSS.Relevant targets for PCOS were retrieved in the human gene database(GeneCards)and imported within TCMIP V2.0.Relying on the“Chinese medicine association network mining”module in the TCMIP V2.0 platform,the“drug target-disease target”interaction network is constructed.We continue to enrich and analyze the potential targets of the above drugs for disease intervention through the TCMIP V2.0 platform,draw a multidimensional network map of“Chinese herbal medicine–chemical composition–disease–potential target–pathway”and validate the intersection of chemical composition and drug with disease by molecular docking.Results:There are 88 potential targets and 28 potential core targets among the action targets of DSS and PCOS.Combined with protein-protein interaction network analysis,the potential core targets of disease and drug intersection are estrogen receptor 1 androgen receptor.The binding energies obtained by molecular docking were all≤-5.0 kJ/moL,indicating that the potentially active chemical components have good binding activity to the intersection targets.Conclusion:DSS has the potential to be a multi-target and multi-pathway treatment for PCOS.
