NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (11): 1946-1956.doi: 10.16333/j.1001-6880.2021.11.018

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Study on the effective substances and mechanism of Halenia elliptica D. Don in anti-hepatitis based on UPLC-Q-TOF-MS/MS  combined network pharmacology and molecular docking

ZUO Wen-ming1,LI Jin-ping1,LI Cai-ming1,WANG Hong-yu1,LIU Li-kuan1*,ZENG Yang12*   

  1. 1The College of Biological Science, the Key Laboratory of Medicinal Animal and Plant Resources in Qinghai-Tibetan Plateau in Qinghai Province, Qinghai Normal University;2Academy of Plateau Science and Sustainability,Xining 810008,China
  • Online:2021-11-28 Published:2021-12-02

Abstract:

This study aims to explore the potential molecular mechanism of anti-hepatitis of Halenia elliptica D.Don by using UPLC-Q-TOF-MS/MS technology,network pharmacology and molecular docking methods.At first,the main chemical components were analyzed by UPLC-Q-TOF-MS/MS,and the targets were predicted by Swiss Target Prediction database.The key core targets were obtained by intersection of the results and the hepatitis related targets retrieved from DisGeNET and GeneCards databases.Secondly,protein interaction network was constructed by String database,and the results were imported into Cytoscape 3.6.0 software to construct protein interaction network and component target pathway network.Then GO function enrichment analysis and KEGG pathway enrichment analysis of target genes were carried out through David database.Finally,the potential active components predicted in the network were verified by molecular docking with the core target by using Autodock Vina and other software.The results showed 39 key active components and 33 potential targets.It plays an anti-hepatitis role mainly through the positive regulation of leukocyte migration,positive regulation of nitric oxide biosynthetic process,platelet activation,positive regulation of ERK1 and ERK2 cascade,regulation of phosphatidylinositol 3-kinase signaling and other biological processes,as well as TNF,PI3K,Toll-like receptor,FoxO,HIF-1,VEGF,Fc epsilon RI and other key signaling pathways.

Key words: Halenia elliptica D.Don, UPLC-Q-TOF-MS/MS, anti-hepatitis, network pharmacology, molecular docking

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