NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (6): 1032-1044.doi: 10.16333/j.1001-6880.2021.6.018

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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

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

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