NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2022, Vol. 34 ›› Issue (1): 133-143.doi: 10.16333/j.1001-6880.2022.1.017

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Study on therapeutic mechanism of volatile components from Ephedra saxatilis in treating bronchitis based on network pharmacology and molecular docking

CHANG Zi-hui1#,HE Wen-jia2#,DUO Jie-renqing3,CUI Xiao-mei1,WEI Bo-ning1,DE Ji1*   

  1. 1School of Science,Tibet University;2Institute of Agriculture,Tibet Academy of Agricultural Sciences;3University of Tibetan Medicine,Lhasa 850000,China
  • Online:2022-01-28 Published:2022-01-28

Abstract:

Ephedrae Herba can disperse cold,relieve asthma and reduce swelling.Ephedrae Herba has been used in herbal medicine to cure bronchial asthma.Ephedra saxatilis is one of the species of the Ephedra genus endemic to Tibet.Its roots and stems have a special aroma,but its volatile components have not been well studied.To reveal its volatile chemical constituents and its therapeutic mechanism for treating bronchitis,the volatile components in roots and stems of Ephedra saxatilis were studied using gas chromatography-mass spectrometry.The key targets of volatile components in the treatment of bronchitis were analyzed by network pharmacology and molecular docking.A total of 67 volatile compounds were identified by GC-MS.The main volatile components in stems were 2,3,5,6-tetramethyl-1,4-pyrazine (10.92%),pentadecenol (9.15%),2,2-dihydroxy-1-phenyl-ethanon(7.92%),and in roots were octadecadienoic acid (7.81%),bisabolone (7.1%),and pentadecenol (5.98%).A total of 34 volatile compounds acted on 32 targets associated with bronchitis.The target network analysis showed that IL6,TNF,PTGS2 and CXCL8 have high degrees of interaction,and so might be key targets of volatile components of E. saxatilis in the treatment of bronchitis.Six compounds,namely dodecanoic acid,trans-farnesol,α-terpineol,elemol,and hexadecanoic acid,were predicted to be potential binding compounds for treating bronchitis.Docking analysis showed that the six compounds have high binding interactions with IL6,TNF,PTGS2 and CXCL8.We predict the therapeutic mechanism of volatile components of E. saxatilis on bronchitis might be through the inflammatory response involving bacteriostasis and inhibition of the expression of IL6,TNF,PTGS2 and CXCL8 targets in inflammatory and immune signaling pathways such as TNF,IL-17 and Toll-like receptors.The research may provide important clues for finding molecular targets in treating bronchitis.

Key words: Ephedra saxatilis, volatile components, bronchitis, network pharmacology, molecular docking

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