Analysis of the Mechanism of Action of Jixiang Weining Granules in the Treatment of Gastric Ulcer Based on Network Pharmacology and Molecular Docking Technology
Abstract:Objective:To analyze the mechanism of action of Jixiang Weining Granules in the treatment of gastric ulcer (GU) based on network pharmacology and molecular docking technology. Methods: Active ingredients and predicted targets of Jixiang Weining Granules were screened through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and literature retrieval. Related targets of GU were identified using the Human Gene Database (GeneCards), Online Mendelian Inheritance in Man (OMIM), and Therapeutic Target Database (TTD). Cytoscape 3.8.0 software was used to construct a Chinese medicine compound regulation network and a protein-protein interaction (PPI) network. Gene Ontology (GO) functional enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed based on the Database for Annotation, Visualization, and Integrated Discovery (DAVID). Molecular docking validation was conducted between important active ingredients and core targets. Results:A total of 89 effective ingredients,872 drug targets, and 5 865 disease targets were screened from Jixiang Weining Granules. Based on the topological analysis of the Chinese medicine compound regulation network and PPI network,key targets such as tumor necrosis factor (TNF),epidermal growth factor receptor (EGFR),mitogen-activated protein kinase 1( MAPK1),tumor protein p53( TP53),and AKT serine/threonine-protein kinase 1( AKT1),as well as core ingredients including quercetin,batatasin Ⅲ,kaempferol, and peiminine, were identified. GO analysis yielded 1 420 entries, primarily involved in inflammatory response, cellular response to oxidative stress, mitogen-activated protein kinase activity, and oxidoreductase activity. KEGG analysis identified 182 pathways, mainly involving TNF, Janus kinase/signal transducer and activator of transcription (JAK/STAT), and phosphatidylinositol 3-kinase-protein kinase B (PI3K-Akt) signaling pathways. Molecular docking showed that the binding affinity between most key targets and core ingredients was<-5.0 kcal/mol, indicating strong binding affinity. Conclusion:Jixiang Weining Granules may exert therapeutic effects on GU by acting on targets such as TNF,EGFR,MAPK1,TP53,and AKT1 through ingredients including quercetin,batatasin Ⅲ, kaempferol, and peiminine, thereby regulating signaling pathways related to inflammation and immunity, cell proliferation and apoptosis.