Pharmacodynamic substance basis and mechanism of Wuwei Qingzhuo granules for diarrhea based on combination of UPLC-Q-TOF-MS/MS with network pharmacology and molecular docking
Objective To identify the chemical components of Wuwei Qingzhuo granules by UPLC-Q-TOF-MS/MS technology,and to deteremine their pharmacodynamic substance basis and mechanism in the treatment of diarrhea by combining network pharmacology and molecular docking.Methods Eclipsepius C18 column(50 mm×2.1 mm,1.8 μm)was used,with 0.1%formic acid in water(A)-acetonitrile(B)as the mobile phase was 0.4 mL·min-1 at 30℃.Mass spectrometry used electrospray ion source(ESI)positive and negative ion modes to collect multi-level mass spectrometry fragment information in the scanning range of m/z 50～2000.Network pharmacology was used to establish a network of"core components-targets-pathways"to predict the material basis of its potential pharmacodynamics.AutoDock Vina was used to validate molecular docking.Results Totally 86 main chemical components were identified,including 25 alkaloids,23 flavonoids,12 organic acids,16 tannins,2 phenylpropanoids and 8 other compounds.The network pharmacological analysis showed that quercetin,luteolin,ellagic acid,piperine,kaempferol,and piperlonguminine mainly acted on such core targets as interleukin-6(IL-6),tumor necrosis factor(TNF),epidermal growth factor receptor(EGFR),interferon γ(IFNG),interleukin-10(IL-10),and interleukin-8(IL-8),and regulated PI3K-Akt,HIF-1,JAK-STAT and other key signaling pathways in the treatment of diarrhea.The molecular docking showed that the core components had good binding properties with the core targets.Conclusion In this study,UPLC-Q-TOF-MS/MS technology has been successfully used to comprehensively analyze and identify the chemical compositions in Wuwei Qingzhuo granules,which preliminarily elucidates the mechanism of action for diarrhea,and lays a foundation for the pharmacodynamic substance basis and quality control.
万方数据
维普
