Analysis of the Mechanism of Action of Modified Jiaoqi Powder in Treating Ulcerative Colitis Based on Network Pharmacology and Molecular Docking Technology
Abstract:Objective:To analyze the mechanism of action of modified Jiaoqi Powder in the treatment of ulcerative colitis using network pharmacology and molecular docking technology. Methods:Active ingredients of modified Jiaoqi Powder were identified and their corresponding targets predicted using the TCMSP and HERB databases. Relevant targets for ulcerative colitis were retrieved from the SwissADME and PubChem databases. The intersection of drug targets and disease targets was determined,and a protein-protein interaction( PPI) network was constructed using the STRING platform. Cytoscape software was used to analyze common targets, and the RStudio platform was employed to perform Gene Ontology (GO) functional and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses on the intersecting targets;molecular docking validation was conducted using AutoDock Tools software. Results:The active ingredients of Chinese medicines were obtained as follows: Notoginseng Radix et Rhizoma (8), Astragalli Radix (20),Poria (15),Verbenae Herba (12),and Asini Corii Colla (3),corresponding to 426 targets,1 118 disease targets,and 146 drug-disease intersection targets. Core active components included quercetin,kaempferol,β -sitosterol,stigmasterol,and luteolin,among others. Core targets included tumor necrosis factor( TNF),interleukin- 6 (IL-6),protein kinase B1 (AKT1),activator protein-1 subunit (JUN),albumin (ALB),interleukin-1β (IL- 1β), and tumor protein p53 (TP53). GO analysis indicated that the intersecting targets are primarily enriched in regulating immune responses, inducing inflammatory reactions, promoting tissue repair, and enhancing cell proliferation. KEGG analysis showed that the intersecting targets were primarily enriched in the phosphoinositide 3- kinase (PI3K)-AKT signaling pathway, the TNF signaling pathway, lipid metabolism and atherosclerosis signaling pathway,and the IL-6 signaling pathway. The molecular docking binding energies between the core active components and key targets were all < 0 kcal/mol. Conclusion: Modified Jiaoqi Powder may exert its effects through active components such as quercetin,kaempferol,β-sitosterol,stigmasterol,and luteolin,to regulate signaling pathways such as PI3K-AKT, TNF, and IL-6, acting on key targets including TNF, AKT1, and JUN, thereby treating ulcerative colitis by influencing multiple biological processes such as signal transduction,inflammatory responses,and apoptosis regulation.