The pharmacodynamic material basis and mechanism of Chaihu in the treatment of post-stroke depression based on network pharmacology-molecular docking technology
Objective:To investigate the potential active ingredients and possible mechanism of Chaihu(Radix Bupleuri)in the treatment of poststroke depression(PSD)by network pharmacology and molecular docking techniques.Methods:The main active components of Chaihu and their target genes were screened by TCMSP and Uniprot,and the target protein names were standardized.The PSD target genes were obtained from GeneCards and OMIM databases.After the intersection of the two targets,STRING database was used to construct the protein interaction-protein network map of potential targets of Chaihu for PSD treatment.Cytoscape-v3.9.1 software was used for core target screening.DAVID database was used for gene ontology(GO)enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis for potential targets.Finally,PyMol software and AutoDockTools-1.5.7 software were used to draw corresponding molecular docking diagram of main active ingredients and core targets of Chaihu using molecular docking technology.Results:A total of 17 active ingredients of Chaihu were screened,and 317 corresponding targets were obtained.There were 852 disease targets,and 45 disease-drug intersection targets were predicted by Venny database.A total of 323 GO functional annotations were obtained in GO enrichment analysis,and 106 signaling pathways were obtained in KEGG pathway enrichment analysis.The molecular docking results showed that the binding forces of petunidin with GSK3B,isorhamnetin with ESR1 and GSK3B,kaempferol with CASP3,and quercetin with IL-10,MMP9,IGFBP3 and CASP9 were stable.Conclusion:The active ingredients of chaihu,such as perunidin,isorhamnetin,kaempferol and quercetin,may act on core targets such as GSK3B,ESR1,CASP3,IL-10,MMP9,IGFBP3 and CASP9 through the signaling pathways of lipids and atherosclerosis,fluid shear stress and atherosclerosis,and TNF,and exert therapeutic effect on PSD.The mechanism of Chaihu on PSD is preliminarily predicted.
万方数据
维普
