Study on chemical components of Hypericum himalaicum and mechanism of anti-inflammatory based on network pharmacology and molecular docking technology
The chemical constituents of ethyl acetate from Hypericum himalaicum were isolated by silica gel column chromatography,gel column chromatography,and high-performance liquid chromatography.The structure of the isolated compounds was identified by modern spectral techniques(NMR,MS,IR,and UV),and the potential anti-inflammatory targets and action pathways were analyzed and predicted by network pharmacology and molecular docking methods.Ten compounds were isolated from H.himalaicum and identified as 5,9,11-trihydroxy-3,3-dimethyl-3H,8H-benzo[6,7][1,4]dioxepino[2,3-f]chromen-8-one(1),betulinic acid(2),demethyltorosaflavone C(3),kaempferol(4),quercetin(5),hyperwightin B(6),toxyloxanthone B(7),1,7-dihydroxy-xanthone(8),emodin(9),and 1,7-dihydroxy-4-methoxy-xanthone(10).Among them,compound 1 was a new compound,and compounds 2-10 were isolated from H.himalaicum for the first time.Network pharmacology screened 60 key anti-inflammatory targets.By acting on TNF,AKT1,CASP3,and other key targets,involving PI3K-AKT signaling pathway,IL-17 signaling pathway,VEGF signaling pathway,MAPK signaling pathway,and other signaling pathways,and phosphorylation,cell migration and movement,protein tyrosine kinase,and other biological processes were regulated to achieve anti-inflammatory effects.The results of molecular docking show that the above components have good binding properties with the core targets.
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