Targeted network pharmacology based on analysis of transdermal constituents in vitro combined with molecular docking to study substance basis and mechanism of Erxiekang Emplastra
Objective To analyze the chemical components of the transdermal receiving solution of Erxiekang Emplastra in vitro by HPLC-Q-TOF-MS/MS,and to preliminarily predict the pharmacodynamic material basis and mechanism of its efficacy in treating children's wind-cold diarrhea by network pharmacology and molecular docking technology.Methods HPLC-Q-TOF-MS/MS was used to scan in positive and negative ion mode to confirm the transdermal chemical components of Erxiekang Emplastra.A total of 19 main active components were selected as the research objects,and the potential targets of the compounds were collected by Swiss Target prediction database.The targets of diseases related to wind-cold diarrhea in children were obtained through GeneCards,OMIM and Drugbank databases.STRING network analysis platform was used to obtain the protein-protein interaction(PPI)network of active ingredients and disease targets was obtained,so as to screen out the core targets.On-line analysis platform of Omicsbean was used to analyze the function of gene ontology(GO)and the pathway enrichment of Kyoto Gene and Genome Encyclopedia(KEGG),and then the network diagram was constructed by Cytoscape software.Schrodinger2020 Maestro 12.4 software was used to perform molecular docking between 10 main active ingredients and 15 core targets to verify their binding ability.Results A total of 90 components were identified from the transdermal receiving solution of Erxiekang Emplastra in vitro,including alkaloids,flavonoids,organic acids,phenylpropanoids,triterpenoids,picrosins and others.There were 260 potential targets of 19 active ingredients in the treatment of wind-cold diarrhea in children,and 15 core targets,such as tumor protein p53(TP53),signal transduction and transcription activating protein 3(STAT3),epidermal growth factor receptor(EGFR)and serine/threonine protein kinase 1(AKT1)were screened out by PPI network analysis.A total of 166 pathways were obtained by enrichment of KEGG pathway,and 90 pathways closely related to the disease were screened out,including phosphatidylinositol-3-kinase-protein kinase B signaling pathway,mitogen-activated protein kinase signaling pathway,serotonin synapse,neurotrophic signaling pathway and Toll-like receptor signaling pathway.The results of molecular docking showed that the 10 main components in Erxiekang Emplastra had strong binding ability with 15 core target proteins and could form stable complexes.Conclusion All the transdermal components of Erxiekang Emplastra were obtained by HPLC-Q-TOF-MS/MS,and combined with network pharmacology and molecular docking technology,the potential material basis and mechanism of Erxiekang Emplastra in treating children's diarrhea with multi-components,multi-targets and multi-channels were preliminarily determined.
Erxiekang Emplastratransdermal constituents in vitronetwork pharmacologymolecular dockingcinnamaldehydeeugenoleugenol acetatelimoninevodiaminepiperinerutecarpine
万方数据
