Exploring The Mechanism of Action of Sishen Wan in Treating Irritable Bowel Syndrome Based on Network Pharmacology and Molecular Docking
Objective:To explore the active ingredients,targets,and molecular mechanisms of Sishen Wan in the treatment of irritable bowel syndrome(IBS)using network pharmacology techniques and bioinformatics methods.Methods:TCMSP,Pubchem,SEA,Swiss Target Prediction,GeneCards and other databases were used to screen the active ingredients,predicted targets and IBS disease targets of Sishen Wan;Construct compound target disease networks and target protein interaction networks using Cytoscape 3.7.2 software;Per-form gene ontology functional enrichment analysis through the DAVID database and enrichment analysis through the Kyoto Encyclope-dia of Genes and Genomes pathway;Use AutoDock Tools software for molecular docking validation of active ingredients and core tar-gets.Results:A total of 18 active ingredients,693 targets,422 IBS related disease targets,and 82 intersecting targets were screened from Sishen Wan;The topological analysis results of PPI network were obtained,and a total of 20 key targets were screened.There are 644 GO enriched entries,mainly involving positive regulation of inflammatory response,smooth muscle cell proliferation,protein kinase ac-tivity,positive regulation of MAP kinase activity,dopamine catabolism process,and positive regulation of interleukin-17 production.The KEGG pathway significantly enriched 148 pathways,including pathways related to IBS inflammation and immunity,pathways related to cell proliferation and apoptosis,pathways related to oxidative stress and lipid peroxidation,and other pathways that exert therapeutic ef-fects on IBS.The molecular docking results showed that the four active ingredients,rutin,psoralen,psoralen A,and hyperoside,can bind to IL1B,TLR4,IL6,and TNF and form relatively stable conformations.Conclusion:The combination of network pharmacology and mo-lecular docking technology reveals that Sishen Wan can treat IBS through multiple components,targets,and pathways.
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