神经药理学报 ›› 2024, Vol. 14 ›› Issue (6): 13-.DOI: 10.3969/j.issn.2095-1396.2024.06.002

• 研究论文 • 上一篇    下一篇

基于网络药理学结合分子对接探究黄芪- 莪术改善中枢神经炎症作用机制

杨显翠,赵贝   

  1. 大理大学基础医学院,大理,617000,中国
  • 出版日期:2024-12-26 发布日期:2024-12-26
  • 通讯作者: 赵贝,教授,博士;研究方向为:代谢性神经系统病理生理学;E-mail:zaozhui@163.com
  • 作者简介:杨显翠,大理大学基础医学院病理学与病理生理学专业硕士研究生

Exploring the Mechanism of Action of Astragalus-Curcuma Zedoary in Ameliorating Central Neuroinflammation Based on Network Pharmacology Combined with Molecular Docking

YANG Xian-cui, ZHAO Bei   

  1. School of Basic Medical Sciences, Dali University, Dali, 617000, China
  • Online:2024-12-26 Published:2024-12-26

摘要:

目的:基于网络药理学结合分子对接探究黄芪- 莪术改善中枢神经炎症的潜在靶点和信号通路。方 法: 通过中药系统药理学数据库,BATMAN-TCM 数据库检索“黄芪- 莪术”药对的主要活性成分和作用靶标, GeneCards 数据库筛选出中枢神经炎症疾病靶点,利用Cytoscape3.7.1 建立“药物- 成分- 作用靶点”网络图, venny2.1.0 做韦恩图交集图,获取黄芪- 莪术- 中枢神经炎症交集基因。利用String 数据库获取蛋白质互作关系 图,利用在线分析平台DAIVID 对靶点进行基因本体(gene ontology,GO)功能富集和京都基因与基因组百科全 书(Kyoto Encyclopedia of Genes and Genomes,KEGG)通路富集分析,筛选出靶标蛋白的功能及其相关机制通 路,利用Auto Dock 软件对药物主要成分与核心靶点进行分子对接分析。结果:黄芪- 莪术中共含有包括槲皮素、 山奈酚、莪术醇、大豆苷元等129 种重要活性成分,作用于包括AKT1、STAT3、IL-6、IL-1β、TNF、BCL-2、IFNG、 JUN 在内的543 个疾病药物治疗的潜在靶点。GO 和KEGG 富集分析发现这些靶点广泛富集于HIF-1、TNF、 和 IL-17 等一系列信号通路中,核心活性成分也与核心靶点紧密结合。结论:黄芪- 莪术可能通过AKT1、STAT3、 IL-6、IL-1β、TNF、BCL-2、IFNG、JUN 等核心靶点,调节HIF-1、TNF、 和IL-17 等通路发挥改善中枢神经炎症的 作用,进而为中医药治疗中枢神经炎症提供了科学依据和参考。

关键词: 网络药理学, 分子对接, 黄芪, 莪术, 中枢神经炎症

Abstract:

Objective: To investigate the potential targets and signaling pathways of Astragalus-Curcuma zedoary in ameliorating central nervous system inflammation based on network pharmacology and molecular docking. Methods: The main active ingredients and targets of the “Astragalus-Curcuma zedoary in” pair were searched in TCMSP database and BATMANTCM database, and the targets of CNS inflammation were screened in GeneCards database, and the network diagram of “drug-ingredient-target” was established by Cytoscape 3.7.1. Cytoscape 3.7.1 was used to establish the network diagram of “drug-component-target”, and venny 2.1.0 was used to do the Wayne diagram intersection plot to obtain the intersection genes of Astragaluscurcuma zedoary in CNS inflammation. We used String database to obtain the protein interactions map, and analyzed the GO function enrichment and KEGG pathway enrichment of the targets by DAIVID, an online analysis platform, to screen out the functions of the target proteins and their related mechanism pathways. Results: Astragalus-curcuma zedoary contains 129 important active ingredients including quercetin, kaempferol, curcumol, and soybean sapogenins, which act on 543 potential targets for drug therapy of diseases including AKT1, STAT3, IL-6, IL-1β, TNF, BCL- 2, IFNG, and JUN. GO and KEGG enrichment analyses revealed that these targets were widely enriched in HIF-1, TNF, and IL-1β, and HIF-1, TNF and IL-1β. The GO and KEGG enrichment analyses revealed that these targets were widely enriched in a series of signaling pathways, including HIF-1, TNF, and IL-17, and the core active ingredients were also tightly bound to the core targets. Conclusion: Astragalus-curcuma zedoary may regulate the HIF-1, TNF, and IL-17 pathways through the core targets of AKT1, STAT3, IL-6, IL-1β, TNF, BCL-2, IFNG, and JUN, which may play an ameliorative role in CNS inflammation, and thus provide scientific basis and reference for the treatment of CNS inflammation by traditional Chinese medicine.

Key words: network pharmacology, molecular docking, astragalus, curcuma zedoary, central nervous system inflammation

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