The Mechanism of Action of Network Pharmacology Integrated with Molecular Docking to Explore Wumei Pills in Treating Gastric Cancer

Abstract

Objective: This study aimed to explore the mechanism of action of Wumei Pills (WMP) in treating gastric cancer (GC) based on network pharmacology and molecular docking. Methods: The Wumei Pills’ active ingredients were obtained from the traditional Chinese medicine system pharmacology database, and the target sites were obtained from the PharmMapper database. GC’ s target genes were identified through GeneCards, the Therapeutic Target Database, and other databases. The intersection of the two was used to determine the target of active ingredients of WMP that were related to GC. Cytoscape 3.7.0 was used to establish the network map of “ compound-traditional Chinese medicine-ingredient-target” to screen the core components. The Search Tool for the Retrieval of Interacting Genes/Proteins database and Cytoscape 3.7.0 were used to analyze and visualize potential genes of WMP in treating GC. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment were conducted through Metascape. The “ target-critical path” network diagram was created by screening relevant pathways with the enrichment score. KM plotter and Gene Expression Profiling Interactive Analysis database were used to draw GC related survival curve online for core genes. AutoDock Vina and PyMol software were used to conduct molecular docking and visualization. Results: There were 99 intersection targets of the active ingredients of WMP and the disease. Protein-protein interaction network topology analysis revealed ALB, EGFR, SRC, and other key targets. Molecular docking results showed that the key active components had good binding with the core target, and ALB and ESR1 genes were significant in survival analysis. Conclusion:WMP could treat GC via beta-sitosterol, stigmasterol, and other active ingredients that acted on ALB, EGFR, SRC, and other targets. The mechanism could be related to the epithelial cell signal transduction pathway in Helicobacter pylori infection, which played a multi-target and multi-pathway therapeutic role.