Mechanism of Xinkeshu Tablets in treatment of hypertension based on network pharmacology and molecular docking
Objective To explore the mechanism of Xinkeshu Tablets in treatment of hypertension based on network pharmacology and molecular docking.Methods The active ingredients and targets of Xinkeshu Tablets were retrieved by TCMSP,HERB,ETCM Database and Swiss Target Prediction Platform.The relevant targets of hypertension were obtained from OMIM,GeneCards,TTD and DrugBank database.Screening out the common targets of drug and disease,the"traditional Chinese medicine-active ingredient-target-disease"and protein-protein interaction(PPI)network was constructed through Cytoscape 3.7.2 software and STRING database respectively,then the key active ingredients and core targets were screened out.Gene ontology(GO)analysis and kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis was carried out with the help of DAVID database,molecular docking verification was performed by using AutoDockTools software.Results A total of 147 active ingredients of Xinkeshu Tablets were collected,262 common targets between drug and disease were obtained.Among them,the key active ingredients of Xinkeshu Tablets in treatment of hypertension were danshenol,sclareol,salvigenin etc.The core targets were SRC,TNF,STAT3 etc.GO enrichment analysis involved 238 biological processes,41 cellular components and 81 molecular functions.KEGG enrichment analysis involved 131 signaling pathways including calcium signaling pathway,neuroactive ligand-receptor interaction,AGE-RAGE signaling pathway in diabetic complications etc.The molecular docking results showed that the key active ingredients exhibit good binding activity with core targets.Conclusion Xinkeshu Tablets may exert therapeutic effect on hypertension through multiple components,multiple targets and multiple pathways,providing a basis for clinical application.
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