天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (6): 1032-1044.doi: 10.16333/j.1001-6880.2021.6.018

• 数据研究 • 上一篇    下一篇

基于网络药理学和分子对接技术的生姜挥发油治疗头风病作用机制研究

晏菲,高佳蓉,张小飞,邹俊波,贾妍卓,王雯翡,史亚军*   

  1. 陕西中医药大学药学院 陕西省中药基础与新药研究重点实验室,咸阳 712046
  • 出版日期:2021-06-28 发布日期:2021-07-02
  • 基金资助:
    陕西省重点研发计划(2020SF-316);陕西中医药大学学科创新团队项目(2019-YL11)

Study on the mechanism of ginger volatile oil in treating head wind disease based on network pharmacology and molecular docking technology

YAN Fei,GAO Jia-rong,ZHANG Xiao-fei, ZOU Jun-bo,JIA Yan-zhuo,WANG Wen-fei,SHI Ya-jun*#br#
  

  1. Shaanxi Key Laboratory of New Drugs and Chinese Medicine Foundation Research,College of Pharmacy,Shaanxi University of Chinese Medicine,Xianyang 712046,China

  • Online:2021-06-28 Published:2021-07-02

摘要: 通过网络药理学和分子对接的方法探讨生姜挥发油治疗头风病的作用机制。采用气相色谱-质谱(GC-MS)联用技术测定生姜挥发油的化学成分,通过TCMSP和Swiss Target Prediction在线分析工具对生姜挥发油的靶点进行预测,通过Drugbank、OMIM和DisGeNET数据库对头风病疾病的靶点进行预测,绘制维恩图获得两者交集。应用String数据库构建蛋白—蛋白相互作用(PPI)网络,采用Cytoscape 3.7.2软件对交集靶点进行可视化分析。使用R语言ClusterProfiler包进行基因本体(GO)富集分析与KEGG富集分析。最后利用Discovery Studio 4.0软件对与头风病相关的核心靶点进行分子对接。检测得到生姜挥发油化学成分53种,预测治疗头风病相关的靶点130个。GO富集分析与KEGG富集分析分别得到1 361个可能与生姜挥发油治疗头风病作用机制有关的富集项以及77个可能是生姜挥发油治疗头风病通路的富集项。分子对接结果显示,核心靶点与金合欢醛、可巴烯、橙花叔醇有较强的的亲和力。生姜挥发油治疗头风病可能是通过APP、OPRM1、ADRA2A等关键靶点发挥作用,同时通过调控神经活性配体—受体相互作用通路、Ca2+信号通路、含血清素的神经突触等多种信号通路发挥作用。生姜挥发油治疗头风病是多成分、多靶点、多通路的作用结果,这为生姜挥发油治疗头风病的进一步研究提供了一定的理论基础。


关键词: 生姜挥发油, 头风病, 网络药理学, 分子对接, 作用机制

Abstract:

To explore the mechanism of ginger volatile oil in the treatment of head wind disease by the method of network pharmacology and molecular docking.The chemical composition of ginger volatile oil was determined by GC-MS.The targets of ginger volatile oil were predicted by TCMSP and Swiss Target Prediction on-line analysis tools,and the targets of head wind disease were predicted by Drugbank,OMIM and DisGeNET database.Venn diagram was drawn to obtain the intersection of the two.The protein-protein interaction (PPI) network was constructed by using String database,and the intersection targets were visually analyzed by Cytoscape 3.7.2.The R language ClusterProfiler package was used for GO and KEGG enrichment analyses.Finally,the molecular docking of the core targets related to head wind disease was carried out by using Discovery Studio 4.0.53 chemical constituents of ginger volatile oil were detected and 130 targets related to the treatment of head wind disease were predicted.1 361 enrichment items which may be related to the mechanism and 77 enrichment items which may be the pathway of ginger volatile oil in the treatment of head wind disease were obtained by GO and KEGG enrichment analyses respectively.The results of molecular docking showed that the core targets had strong affinity with 2,6,10-dodecatrienal,3,7,11-trimethyl-,(E, E)-,copaene and nerolidol.Ginger volatile oil may play a role in the treatment of head wind disease through APP,OPRM1,ADRA2A and other key targets,and through the regulation of Neuroactive ligand-receptor interaction,Ca2+ signaling pathway,Serotonergic synapse and other signal pathways.The treatment of head wind disease with ginger volatile oil is the result of multi-component,multi-target and multi-pathway,which provides a theoretical basis for further research on the treatment of head wind disease with ginger volatile oil.

Key words: ginger volatile oil, head wind disease, network pharmacology, molecular docking, action mechanism

中图分类号:  R285