Analysis of Action Mechanism of Yuebi and Banxia Decoction in Treating Chronic Obstructive Pulmonary Disease Based on Network Pharmacology and Molecular Docking Technology
Abstract: Objective: To analyze the action mechanism of Yuebi and Banxia Decoction in treating chronic obstructive pulmonary disease (COPD) based on network pharmacology and molecular docking technology, with molecular docking for auxiliary verification. Methods:The effective active components of Yuebi and Banxia Decoction and their corresponding targets were obtained and screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). COPD disease targets were obtained from DrugBank, Therapeutic Target Database (TTD), GeneCards, and Online Mendelian Inheritance in Man (OMIM). A Venn diagram was used to identify the intersection genes between the disease and the drug. Cytoscape software and the STRING database were used to construct a component-target network diagram for the intersection genes, followed by protein-protein interaction (PPI) network analysis and topological analysis to screen the most relevant core genes. R language was employed to perform Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis on the intersection genes to obtain relevant biological information. Finally, molecular docking verification was performed using Amdock for the active components and core targets. Results: A total of 124 effective active components of Yuebi and Banxia Decoction were obtained, corresponding to 241 targets,979 disease targets,and 103 intersection genes between the drug and the disease. Key components such as quercetin,luteolin,and kaempferol were identified,along with four core targets including TNF, IL-6, IL-1β, and CCL2. GO functional enrichment analysis screened 2 835 entries, involving biological processes such as oxidative stress and response to reactive oxygen species. KEGG pathways were distributed in fluid shear stress and atherosclerosis,advanced glycation end products(AGE)-receptor for AGE( RAGE),tumor necrosis factor( TNF), and other signaling pathways. Molecular docking results showed that the binding energies of key components with core targets were all less than -5 kcal/mol. Conclusion:Yuebi and Banxia Decoction may act on targets such as TNF,IL-6, IL-1β,and CCL2 through components like quercetin,kaempferol,and luteolin,regulating signaling pathways such as fluid shear stress and atherosclerosis,AGE-RAGE,and TNF,thereby reducing inflammation and oxidative stress to treat COPD.