Molecular Mechanism of Rungan Yangxin Recipe in the Treatment of Cardiac Neurosis Based on Network Pharmacology and Molecular Docking
Objective:To explore the material foundation and mechanism of Rungan Yangxin Recipe for the treatment of cardiac neurosis(CN)based on network pharmacology and molecular docking method.Methods:Traditional Chinese medicine(TCM)system pharmacology database(TCMSP),PubChem and Swiss Target prediction databases were used to search and screen the active components and action targets of Rungan Yangxin Recipe(ophiopogon japonicus,wild jujube kernel,cypress kernel,fried white peony,angelica sinensis,schisandra chinensis,poria cocos,roasted licorice).CN disease targets were screened using GeneCard database(GeneCard),Online Human Mendelian Genetic Database(OMIM)and DisGeNET database.The common targets were obtained after the intersection of drug,and disease targets were imported into STRING database to obtain the protein interaction relationship,and the protein interaction(PPI)network was constructed by Cytoscape 3.8.2 software.The gene ontology(GO)and the Kyoto Encyclopedia of Genes and Genomes(KEGG)were enriched and analyzed for key targets using the R ClusterProfiler package(3.18.0).The key target-function-pathway diagram and the key target pharmacology regulatory network of TCM were constructed by Cytoscape 3.8.2.Molecular docking was studied using AutoDock Tools 1.5.6.Results:A total of 146 active ingredients and 245 targets were obtained from Rungan Yangxin Recipe.CN and Rungan Yangxin Recipe shared 38 targets such as interleukin(IL)-1β,IL-6,tumor necrosis factor(TNF),etc.The key targets of KEGG enrichment analysis were mainly enriched in neuroactive ligand-receptor interaction,advanced glycation end products(AGE)-receptor for advanced glycation end products(RAGE)signaling pathways,lipid and atherosclerosis signaling pathways,involving biological processes such as response to xenobiotic stimulus,tube diameter regulation,and vessel diameter maintenance.Molecular docking test showed that the key target showed better binding activity with quercetin,paeoniflorin and kaempferol.Conclusion:The main active components of Rungan Yangxin Recipe may play anti-inflammatory and neurotransmitter role for treating cardiac neurosis by regulating key target genes such as IL-1β,IL-6,TNF,neuroactive ligand-receptor interaction,AGE-RAGE signaling pathway,lipid and atherosclerosis and other pathways.
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