The Mechanism of Taohong Siwu Decoction for the Treatment of Atherosclerosis Based on Network Pharmacology and Molecular Docking
WANG Chengbin
HU Haobin
XU Zhiqing
ZHU Kaiyu
ZHANG Lei
YAN Fuman
Abstract：Objective:To explore the mechanism of Taohong Siwu Decoction for the treatment of atherosclerosis based on network pharmacology and molecular docking technology.Methods:The active ingredients and potential target sites of Taohong Siwu Decoction were obtained by searching for TCMSP.The GeneCards database was used to screen the lesion targets of atherosclerosis.The protein-protein interaction network diagrams and the network diagrams of"drug-active ingredient-target"and"drug-intersection target-disease"were established by the STRING database and Cytoscape 3.9.1 software.The intersection targets were imported into the DAVID database for gene ontology(GO)functional enrichment analysis,Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment to predict their mechanism of action.Finally,biomolecular docking analysis was performed using PyMOL and AutoDock.Results:A total of 61 active ingredient,194 related targets,1 232 disease-related targets and 107 intersection targets were screened out from Taohong Siwu Decoction.The key compounds included quercetin,β-sitosterol,kaempferol,stigmasterol and luteolin.The key targets included protein kinase B1(AKT1),V-Rel reticuloendotheliosis virus oncogene homolog A(RELA),tumor necrosis factor(TNF),tumor protein p53(TP53),mitogen-activated protein kinase 1(MAPK1),mitogen-activated protein kinase 14(MAPK14),and interleukin 6(IL6),estrogen receptor 1(ESR1),catenin β1(CTNNB1),retinol X receptor α(RXRA).A total of 1 836 GO items were obtained through GO bioprocess enrichment analysis,including 1 627 biological processes(BP),76 cellular components(CC),and 133 molecular functions(MF).A total of 163 KEGG metabolic pathways were enriched.The molecular docking results showed that the core compound of Taohong Siwu Decoction showed better binding efficacy with AKT1 and TNF proteins.Conclusion:Taohong Siwu Decoction might act on core targets such as AKT1,IL6 and TNF through its core components,including quercetin and kaempferol,thereby regulating signaling pathways such as advanced glycation end products and their receptors(AGE-RAGE),Janus kinase(JAK)-signal transducer and activator of transcription(STAT),and phosphatidylinositol 3-kinase(PI3K)-protein kinase B(AKT)to modulate biological processes such as inflammatory response,immune response,response to reactive oxygen species,and apoptosis,to exert therapeutic effects on atherosclerosis.
Keywords：atherosclerosisTaohong Siwu Decoctionnetwork pharmacologymolecular dockingmechanism
Publication Date：2025-09-25
Online Publishing Date：2025-10-14(First online date of this platform, not the publication date of the document)
Pages：10( 2760-2769 )