Molecular mechanism prediction of Ertong Qingyan Jiere Oral Liquid against upper respiratory tract infection based on network pharmacology,molecular docking and experimental validation
Objective To investigate the potential mechanism of Ertong Qingyan Jiere Oral Liquid(EQJOL)in the treatment of upper respiratory tract infection(URTI).Methods The active ingredients and their corresponding targets were extracted from the TCMSP and Swiss Target Prediction databases,respectively,and the disease targets were obtained from the GeneCards database.Then,Cytoscape software was used to construct the"Chinese medica-compound-target"network,and the protein-protein interaction(PPI)network was analyzed by STRING web platform.Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway functional enrichment analysis were performed on DAVID platform,and then molecular docking was performed using Maestro software.Finally,RAW264.7 cells were used for in vitro Western blotting and immunofluorescence verification.Results A total of 41 effective compounds and 177 common targets of drugs and diseases were found to be associated with URTI.Among them,baicalin, saikosaponin, quercetin and houttuynin are important active compounds. PI3K, Akt, EGFR, MAPK3, GRB2 and PIK3R1 are the key targets. PI3K/Akt signaling pathway, HIF-1 signaling pathway and FOXO signaling pathway are considered to be three important signaling pathways. Relevant components, targets and pathways are related to anti-inflammatory, antiviral and immune regulation. Molecular docking results suggested that these 12 key targets could bind tightly to most of the major active compounds.Western blotting and immunofluorescence results showed that EQJOL inhibited the expression of PI3K and Akt, which was consistent with the prediction of network pharmacology. Conclusions EQJOL has a therapeutic effect in children with acute URTI mainly by regulating the PI3K/Akt signaling pathway.
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