天然产物研究与开发 ›› 2022, Vol. 34 ›› Issue (2): 315-323.doi: 10.16333/j.1001-6880.2022.2.017

• 数据研究 • 上一篇    下一篇

基于网络药理学和分子对接技术探究清震汤治疗偏头痛的作用机制

徐小港1,徐义峰2,王  钰2,董  辛2,章德林1*,郑  琴1,3*   

  1. 1江西中医药大学;2江西中医药大学 科技学院;3江西中医药大学 现代中药制剂教育部重点实验室,南昌 330004
  • 出版日期:2022-02-28 发布日期:2022-03-07
  • 基金资助:
    国家自然科学基金(81860874);江西省中医药管理局科技计划重点项目(2020Z014);江西省教育厅科学技术研究项目(171548)

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

摘要: 基于网络药理学及分子对接技术探究清震汤治疗偏头痛的作用机制。利用中药系统药理学平台,结合文献报道,获取清震汤中3味中药的活性成分和作用靶点,借助UniProt数据库对靶点蛋白名称进行规范。通过DrugBank、GeneCards等数据库获取偏头痛相关靶点。运用在线Venny作图平台,得到清震汤治疗偏头痛的潜在作用靶点。通过STRING平台构建潜在靶点PPI网络,将所得蛋白互作信息导入Cytoscape 3.7.1进行图像优化及提取核心基因,运用DAVID数据库对潜在作用靶点进行富集分析,采用Cytoscape 3.7.1构建“中药-化合物-靶点-通路”调控网络并进行拓扑分析,使用Autodock软件进行分子对接验证。网络药理学分析结果显示,清震汤中治疗偏头痛可能与槲皮素、山奈酚、豆甾醇等40个化学成分有关,IL6、CXCL8、TNF、PTGS2等为关键靶点。富集分析得到GO条目436条,KEGG通路92条,主要涉及TNF信号通路,神经信号传递通路等。分子对接结果显示,上述活性成分与相关靶点具有较好的结合活性。该研究初步表明,清震汤中多种活性成分通过作用于IL6、CXCL8、TNF、PTGS2等关键靶点,调节多条信号通路,发挥治疗偏头痛的作用。

关键词: 清震汤, 偏头痛, 网络药理学, 分子对接, 富集分析, 作用机制

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

中图分类号:  R285