Mechanism of Xiaokeqing Granules in treatment of prediabetes based on network pharmacology and molecular docking
Objective To explore the mechanism of Xiaokeqing Granules in treatment of prediabetes using network pharmacology and molecular docking.Methods The active ingredients and targets of Xiaokeqing Granules were searched in the Chinese medicine system pharmacology database,and the gene targets of prediabetes were searched in the GeneCards database and OMIM database,and the drug-disease intersection targets were obtained.The intersection targets were imported into string protein interaction database and Cytoscape to construct protein-protein interaction networks(PPI)network map,and the core targets were screened,and then the intersection targets of drug-disease were imported into DAVID database.GO functional enrichment analysis and KEGG pathway enrichment analysis were performed to screen out disease-related pathways,and the"pathway-target"network diagram was obtained by Cytoscape.The core targets of the"pathway-target"network were obtained by plug-in analysis,and the intersection of the top 7 targets with the degree value of the two was taken as the key targets for the treatment of pre-diabetes.Finally,the key targets and active ingredients were selected for molecular docking and visualization by AutoDock and Pymol software.Results A total of 36 active ingredients of Xiaokeqing Granules were screened out,of which 6 key active ingredients were screened out,including quercetin,kaempferol,berberine,β-sitosterol,arachidonic acid,and asoside C.232 target genes,685 pre-diabetic targets,93 intersection targets,and 5 key targets were screened out.These were TNF,IL-6,Akt1,IL-1β,and PTGS2.GO pathway enrichment was mainly involved in inflammation,drug response,cell growth and apoptosis.KEGG pathway enrichment analysis showed AGE-RAGE signaling pathway,TNF signaling pathway,HIF-1 signaling pathway,IL-17 signaling pathway,insulin resistance pathway,PI3K/Akt signaling pathway in diabetic complications.Molecular docking results showed that the key targets had stable binding ability with active ingredients.Conclusion The results show that the various drug components in Xiaokeqing Granules treat prediabetes through multi-target and multi-pathway cooperation,which provides clues for further research and treatment of prediabetes.
NETL
NSTL
万方数据
