Action mechanism of anti-pneumonia effect of Polygonum capitatum based on network pharmacology and molecular docking
In this study we used network pharmacology and molecular docking to explore the anti-pneumonia mechanism of Polygonum capitatum.The chemical constituents of Polygonum capitatum were collected by referring to literatures,and the molecular structure was drawn in chemdraw software.The target proteins with(NF)≥0.9 were selected in PharmMapper database to obtain potential compound targets.GeneCards,OMIM and DRUGBANK databases were used to obtain the core targets of pneumonia.GO and KEGG enrichment analysis was performed at the intersection of the active component targets of Polygonum capitatum and the core targets of pneumonia by using Metascape platform.Cytoscape3.8.2 was used to construct the component-target-pathway map,and AutoDock Tools 1.5.7 and Pymol were used for molecular docking.A total of 38 active components,116 component targets and 6 core targets were obtained.The results of KEGG enrichment analysis mainly focused on IL-17 signaling path-way,MAPK signaling pathway,TNF signaling pathway,etc.Molecular docking results showed that ALB,EGFR,CASP3,MAPK1,MAPK14 and SCR had good binding activity with the main chemical components of Polygonum capitatum.In conclusion,the core compounds of quercetin,luteolin and catechin in Polygonum capitatum may act on IL-17,MAPK and TNF signaling pathways through ALB,EGFR,CASP3,MAPK1,MAPK14,SCR and other tar-gets,thus achieving the therapeutic effect of pneumonia.
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