基于网络药理学及分子对接探讨槐花-地榆药对治疗溃疡性结肠炎的作用机制OA

Objective To investigate the molecular mechanism of the Sophorae Flos-Sanguisorbae Radix(SF-SR)herb pair in treating ulcerative colitis(UC)based on network pharmacology and molecular docking.Methods Active components and their corresponding targets of the SF-SR herb pair were screened using the TCMSP and SwissTargetPrediction databases.UC-related disease targets were collected from the GeneCards and OMIM databases.The potential therapeutic targets for SF-SR against UC were identified by intersecting the component targets with the disease targets.The"herb-active component-target"network and the protein-protein interaction(PPI)network were constructed using Cytoscape 3.9.0 software and the STRING database to screen the core components and core targets of the SF-SR herb pair for UC treatment.Gene Ontology(GO)functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were performed on the potential therapeutic targets using R4.1.1 software,and a"key component-core target-pathway"network was constructed in conjunction with a Sankey diagram.The binding affinity between key components and key targets was validated using AutoDock Vina.Results A total of 13 active components and 84 potential therapeutic targets were screened.The core targets for SF-SR in treating UC included AKT1,IL-6,TNF,IL-1B,and JUN,while the core components included quercetin,kaempferol,and β-sitosterol.The therapeutic effects of the SF-SR herb pair were primarily associated with the regulation of biological processes such as oxidative stress response and lipopolysaccharide response.KEGG pathway analysis revealed significant enrichment in the Toll-like receptor signaling pathway,AGE-RAGE signaling pathway,TNF signaling pathway,and IL-17 signaling pathway,among others.The Sankey diagram presented a comprehensive network illustrating how active components like quercetin,kaempferol,and β-sitosterol regulate key signaling pathways through targets such as IL-6,TNF,IL-1B,and JUN.Molecular docking validation demonstrated that the key active components,quercetin,kaempferol,and β-sitosterol,exhibited high binding affinity with the core targets(AKT1,IL-6,TNF,IL-1B,JUN).Conclusion The Sophorae Flos-Sanguisorbae Radix herb pair may exert its therapeutic effect on ulcerative colitis by targeting molecules such as AKT1,IL-6,and TNF with components like quercetin and β-sitosterol,thereby coordinately regulating the Toll-like receptor signaling pathway as well as inflammatory pathways including TNF and IL-17 signaling.