Exploration of Mechanism of Compound Fufangteng Mixture in Treating Chronic Pulmonary Heart Disease Based on Network Pharmacology and Molecular Docking
Abstract:Objective:To explore the mechanism of Compound Fufangteng Mixture in treating chronic pulmonary heart disease (CPHD) based on network pharmacology and molecular docking. Methods: Active components and potential targets of Compound Fufangteng Mixture were screened using the TCMSP database and HERB website. Disease targets of CPHD were identified through the GeneCards and OMIM-NCBI databases. Common targets of the drug and disease were analyzed using the STRING platform to construct a protein-protein interaction (PPI) network and identify core targets. GO and KEGG enrichment analyses were performed using the DAVID database. Finally,molecular docking was conducted to validate the interactions between five main active components and five core targets. Results: Network pharmacology analysis identified 20 active components in Compound Fufangteng Mixture,including quercetin, kaempferol, 7-O-methylisomucronulatol, formononetin, and isorhamnetin. A total of 186 common targets were identified between the drug and CPHD,including AKT1,TP53,TNF,JUN,and VEGFA. The common targets were enriched in 2 702 GO terms and 180 pathways,such as the IL-17 signaling pathway,TNF signaling pathway,MAPK signaling pathway, and Th17 cell differentiation signaling pathway. Molecular docking results showed strong binding affinities between quercetin and TP53/VEGFA, kaempferol and TP53, and isorhamnetin and VEGFA. Conclusion: Compound Fufangteng Mixture may treat CPHD through active components such as quercetin, kaempferol, and isorhamnetin acting on core targets and regulating signaling pathways like IL-17,TNF,and MAPK,thereby exerting anti-inflammatory and antioxidant effects.