中医康复2025，Vol.2Issue(1)：34-41,8.DOI:10.19787/j.issn.2097-3128.2025.01.007
基于网络药理学和分子对接探讨四神丸治疗肠易激综合征的作用机制
Exploring The Mechanism of Action of Sishen Wan in Treating Irritable Bowel Syndrome Based on Network Pharmacology and Molecular Docking
摘要
Abstract
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.关键词
肠易激综合征/四神丸/泄泻/网络药理学/分子对接/芦丁、补骨脂酚、补骨脂甲素、金丝桃Key words
irritable bowel syndrome/Sishen Wan/diarrhea/network pharmacology/molecular docking/rutin,psoralen,psoralen A,hy-peroside分类
中医学引用本文复制引用
曲鲁君,王汉,邹文爽,徐浩,冯士育,刘铁军..基于网络药理学和分子对接探讨四神丸治疗肠易激综合征的作用机制[J].中医康复,2025,2(1):34-41,8.基金项目
国家重点研发计划项目(2018YFC1704100、2018YFC1704105) （2018YFC1704100、2018YFC1704105）
