天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (11): 1946-1956.doi: 10.16333/j.1001-6880.2021.11.018

• 数据研究 • 上一篇    下一篇

UPLC-Q-TOF-MS/MS结合网络药理学和分子对接探讨椭圆叶花锚抗肝炎的药效物质及作用机制

左文明1,李锦萍1,李彩明1,王虹雨1,刘力宽1*,曾阳1,2*   

  1. 1青海师范大学生命科学学院 青海省青藏高原药用动植物资源重点实验室,青海 西宁810008;2高原科学与可持续发展研究院,西宁 810008

  • 出版日期:2021-11-28 发布日期:2021-12-02
  • 基金资助:
    国家自然科学基金(31360068);青海省科技厅基础研究计划(2017-ZJ-742);青海省科技创新团队(2020-2023)

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

摘要:

本文旨在利用UPLC-Q-TOF-MS/MS技术,通过网络药理学和分子对接方法,探究椭圆叶花锚抗肝炎的潜在分子作用机制。首先通过UPLC-Q-TOF-MS/MS分析椭圆叶花锚主要化学成分,并利用Swiss Target Prediction数据库预测其作用靶点,将结果与在DisGeNET、GeneCards数据库中检索肝炎相关靶点求交集获得关键核心靶点。其次通过String数据库构建蛋白相互作用网络,将结果导入Cytoscape 3.6.0软件构建蛋白互作网络及成分-靶点-通路网络。然后通过DAVID数据库对靶点基因进行GO功能富集分析和KEGG通路富集分析,最后利用Autodock Vina等软件将网络中预测到的潜在活性成分与核心靶点进行分子对接验证。结果显示39个关键抗肝炎作用的活性成分和33个潜在靶点。主要通过白细胞迁移、一氧化氮生物合成过程的正调控、血小板活化、细胞外调节蛋白酶ERK1和ERK2级联的正调控、磷脂酰肌醇3-激酶信号转导的调控等生物过程,以及TNF、PI3K、Toll-like receptor、FoxO、HIF-1、VEGF、Fc epsilon RI等关键信号通路,发挥抗肝炎的作用。

关键词: 椭圆叶花锚, UPLC-Q-TOF-MS/MS, 抗肝炎, 网络药理学, 分子对接

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

中图分类号:  R285