Prediction analysis of quality markers(Q-Marker)of Danggui Jixueteng Decoction in treating aplastic anemia based on LC-MS combined with network pharmacology
Objective To analyze the chemical constituents of Danggui Jixueteng decoction(DJD)based on LC-MS,and explore the mechanism of DJD in treating aplastic anemia(AA)through network pharmacology,and identify its potential quality markers(Q-Marker).Methods The chemical components of DJD were analyzed by LC-MS,and the corresponding targets were predicted by Swiss Target Prediction.Then AA targets were obtained by GeneCards,OMIM,PharmGKB and TTD datebase,and the"component-target"and protein-protein interaction(PPI)maps were drawn by Cytoscape 3.9.1.The visualization of GO and KEGG enrichment analysis was obtained by R language and micro-information.Finally,the content of network pharmacology prediction was preliminarily verified by molecular docking.Results 38 compounds were identified by LC-MS,536 targets were predicted by Swiss Target Prediction,and there were 196 common targets.The main active compounds were identified by Cytoscape3.9.1 as paeoniflorin R1,albiflorin,striatisporolide A,butein,baicalein,hispidulin,naringenin,genistin,scopolitin and cryptotanshinone;By PPI analysis,the top ten core proteins were glyceraldehyde-phosphate dehydrogenase(GAPDH),protein kinase B(AKT1),interleukin-6(IL-6),tumor necrosis factor(TNF),Caspase-3,epidermal growth factor receptor(EGFR),signal transducer and activator of transcription 3(STAT3),heat shock protein 90A(HSP90AA1),non-receptor tyrosine kinase(SRC protein,SRC)and B-cell lymphoma/leukemia-2 protein(BCL-2);2 718 items were obtained by GO enrichment analysis,and 161 pathways such as PI3K/Akt were obtained by KEGG enrichment analysis.Molecular docking results showed that the binding efficiency of key targets and active components is low and they have good affinity.Conclusion Based on the identification of DJD chemical constituents,combined with network pharmacology and molecular docking verification,it was predicted that cryptotanshinone,paeoniflorin R1,genistin and genistin can be used as Q-Marker for DJD to treat AA.
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