Mechanisms of four polyacetylenes in Bidens pilosa L.on LPS-induced immune in flammation based on network pharmacology
To analyze the mechanism of 4 polyacetylenes in Bidens pilosa L.on immune inflammation by network pharmacology and molecular docking,which can provide a theoretical basis for the experimental research of the compounds.The pharmacokinetic parameters of 4 polyacetylenes isolated from B.pilosa were analyzed by SwissADME database.SwissTargetPrediction database was used to predict the effective targets;GeneCards,DisGeNet,and DRUGBANK were used to screen inflammation and immune-related targets,and the intersection targets were obtained.The compound-disease-target network were constructed by Cytoscape3.7.2 software to screen the key targets of polyacetylenes in B.pilosa for intervention of immune inflammation;GO and KEGG analysis based on Metascape database to obtain the potential pathways of B.pilosa in immune inflammation.Finally,AutoDock Tool1.5.6 software was used to do molecular docking,the results were visualized using pymol software,and the activity of the compounds was verified by in vitro anti-inflammatory experiments.A total of 41 active targets were predicted and screened from 4 polyacetylenes,and 18 878 inflammatory and immune diseases related targets and 40 intersection targets of compounds and diseases were obtained.10 key targets were finally screened by PPI analysis.Molecular docking showed that the binding of most targets to compounds was stable.KEGG enrichment showed that the key targets were mainly enriched in AMPK signaling pathway,involving 40 distinct biological processes such as inflammatory response and immune regulation.The results of in vitro experiments showed that the 4 polyacetylenes had anti-inflammatory activity,which was significantly different from the model group(P<0.01).Among them,the compound GZC3 had the best effect on inhibiting NO release.Through network pharmacology and molecular docking analysis,it was found that the 4 polyacetylenes in B.pilosa can regulate STAT3,MAPK14,MMP9,KDR,EGFR and AMPK signaling pathways.Vitro experiments also confirmed that the 4 polyacetylenes have a certain regulatory effect on immune inflammation.
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