NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2022, Vol. 34 ›› Issue (2): 315-323.doi: 10.16333/j.1001-6880.2022.2.017

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Exploring the mechanism of Qingzhen Decoction in treating migraine based on network pharmacology and molecular docking

XU Xiao-gang1,XU Yi-feng2,WANG Yu2,DONG Xin2,ZHANG De-lin1*,ZHENG Qin1,3*   

  1. 1Jiangxi University of Chinese Medicine;2Science and Technology College of Jiangxi University of Chinese Medicine; 3Key Laboratory of Modern Preparation of TCM,Ministry of Education,Jiangxi University of Chinese Medicine,Nanchang 330004,China
  • Online:2022-02-28 Published:2022-03-07

Abstract:

Based on network pharmacology and molecular docking to explore the mechanism of Qingzhen Decoction in the treatment of migraine.Using the system pharmacology platform of traditional Chinese medicine,combined with literature reports,the active ingredients and targets of the three traditional Chinese medicines in Qingzhen Decoction were obtained,and the names of target proteins were standardized with the help of UniProt database.Obtain migraine-related targets through databases such as DrugBank and GeneCards.Use the online Venny mapping platform to obtain the potential targets of Qingzhen Decoction in the treatment of migraine.The PPI network of potential targets was constructed through the STRING platform,and the protein interaction information obtained was imported into Cytoscape 3.7.1 for image optimization and core gene extraction.The DAVID database was used for enrichment analysis of potential targets,and Cytoscape 3.7.1 was used to construct “Chinese medicine-compound-target-pathway” regulates the network and conducts topological analysis,and uses Autodock software for molecular docking verification.The results of network pharmacology analysis showed that the treatment of migraine in Qingzhen Decoction may be related to 40 chemical components such as quercetin,kaempferol,and stigmasterol,with IL6,CXCL8,TNF,and PTGS2 as key targets.Enrichment analysis yielded 436 GO entries and 92 KEGG pathways,which mainly involved TNF signaling pathways and Neuroactive ligand-receptor interaction.The results of molecular docking show that the above-mentioned active ingredients have good binding activity with related targets.The study preliminarily shows that various active ingredients in Qingzhen Decoction can regulate multiple signal pathways by acting on key targets such as IL6,CXCL8,TNF,PTGS2,and play a role in the treatment of migraine.

Key words: Qingzhen Decoction, migraine, network pharmacology, molecular docking, enrichment analysis, mechanism of action

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