NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2023, Vol. 35 ›› Issue (增刊1): 130-143.

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Pharmacodynamic substances and mechanism of Xiaoyan Lidan Pian in the treatment of cholangitis based on UPLC-LTQ-Orbitrap-MS/MS and network pharmacology

CHE Gui-juan1,2,KUANG Yan-hui1,YAN Zeng-hao1,WANG De-qin1,ZHANG Si-si1*,LIU Xiao-qiu2*   

  1. 1Guangzhou Baiyun Mountain Hutchison Whampoa Chinese Medicine Co.,Ltd.,Guangzhou 510000,China;2Shenyang Pharmaceutical University,Shenyang 110015,China
  • Online:2023-06-28 Published:2023-06-13

Abstract:

Based on the ultra performance liquid chromatography-linear ion trap quadrupole-Orbitrap-mass spectrometry/mass spectrometry (UPLC-LTQ-Orbitrap-MS/MS) and network pharmacology,the pharmacodynamic substances,potential targets and mechanisms of Xiaoyan Lidan Pian (XLP) in the treatment of cholangitis were predicted,which laid a foundation for further revealing its mechanism of action in the treatment of cholangitis.Determination of chemical components of XLP by UPLC-LTQ-Orbitrap-MS/MS.Use ThermoXcalibur software to accurate calculate its precise molecular formula within the range of 5×10-6 mass deviation,and conduct qualitative analysis of chemical components in combination with the information of relevant compound fragmentation fragments and retention time in the literature.Using SwissADME database to filter components,SwissTargetPrediction database to predicted component tagets,OMIM,Drugbank and GeneCards database to collect disease targets;Cytoscape to construct an active ingredient-targets-pathway network.Eighty-nine compounds were preliminarily inferred from XLP,including alkaloids,flavonoids,lactones,phenolic acids,diterpenoids,triterpenoids.Eight hundred and seventy-six potential targets were predicted,four hundred and sixty-one disease-related targets were retrieved,and seventy-six intersection targets were identified,including signal transduction and transcription activator 3 (STAT3),interleukin-6 (IL-6),and epidermal growth factor receptor (EGFR),etc.The involved pathways include Chemokine signaling pathway,NF-κB signaling pathway,tumor necrosis factor (TNF) signaling pathway,PI3K-Akt signaling pathway,etc.The forecast results show 44 effective substances of XLP in treating cholangitis.It may act on STAT3,IL-6 and other targets,regulate multiple signal pathways to play the role of anti inflammation,reducing cholestasis and anti liver fibrosis to treat cholangitis.

Key words: Xiaoyan Lidan Pian, UPLC-LTQ-Orbitrap-MS/MS, cholangitis, network pharmacology

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