Analgesic mechanism of Zhishi-Baishao drug pair based on network pharmacology and molecular docking
Objective:To explore the analgesic mechanism of Zhishi-Baishao drug pair in the treatment of pain by network pharmacology and molecular docking.Methods:The TCMSP database was used to search for the effective components and targets of Zhishi-Baishao drug pair.GeneCards,DisGeNet and OMIM database were used to obtain the pain related targets.The intersection targets of the two were selected and imported into the STRING database to construct protein-protein interaction network.Then the core targets were screened out and the"drug-component-target"network diagram was drawn by Cytoscape3.9.1 software.GO and KEGG pathway enrichment analysis were performed through the DAVID database.Finally,AutoDock 1.5.7 was used to verify the molecular docking of the main effective components with the core targets.Results:A total of 16 effective components and 75 intersection targets between drug and disease were screened out.Among them,17 core targets may be key targets for analgesic effect,including tumor necrosis factor(TNF),interleukin-6(IL-6),serine/threonine-protein kinase 1(AKT1),vascular endothelial growth factor A(VEGFA),tumor protein P53(TP53)and so on.The biological processes derived from GO analysis mainly involved positive regulation of gene expression,response to xenobiotic stimulus,lipopolysaccharide-mediated signaling pathway.KEGG signaling pathways mainly involved TNF signaling pathway,Phosphoinositide 3 kinase(PI3K)/serine-threonine kinase(Akt)signaling pathway,and pathways in cancer.Molecular docking showed good binding between the main active components and the core targets.Conclusion:The effective components such as luteolin,kaempferol,naringenin in Zhishi-Baishao drug pair may regulate TNF signaling pathway,PI3K-Akt signaling pathway,and pathways in cancer by acting on targets such as TNF,IL-6,AKT1,VEGFA,and TP53,and exert analgesic effects.
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