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山东大学学报 (医学版) ›› 2021, Vol. 59 ›› Issue (4): 6-16.doi: 10.6040/j.issn.1671-7554.0.2020.0491

• 基础医学 • 上一篇    下一篇

基于网络药理学和分子对接方法探析黄芪预防新型冠状病毒肺炎的潜在作用机制

于莹1,张功2,刘晶1,颜世童1,韩涛1,黄海量3   

  1. 1. 山东中医药大学中医学院, 山东 济南 250355;2. 山东力明科技职业学院中西医结合学院, 山东 泰安 271000; 3. 山东中医药大学康复医学院, 山东 济南 250355
  • 发布日期:2021-04-30
  • 通讯作者: 韩涛. E-mail:ht526@sina.com黄海量. E-mail:huanghl_yh@163.com
  • 基金资助:
    山东中医药大学首批科研创新优秀团队经方预防重大疾病作用机理与疗效评价(220316);2016年度山东省重点研发计划(重点关键技术及重点产业关键技术)(2016CYJS08A01-6);山东省2017—2018年度中医药科技发展计划项目(2017-018);山东省2015—2016年度中医药科技发展计划项目(2015-030);山东省名老中医药专家刘昭纯传承工作室建设项目(鲁卫中发展字〔2018〕1号);2018年度山东省高等学校科研发展计划项目(J18KB130)

Potential mechanism of Astragalus membranaceus in the prevention of COVID-19 based on network pharmacology and molecular docking

YU Ying1, ZHANG Gong2, LIU Jing1, YAN Shitong1, HAN Tao1, HUANG Hailiang3   

  1. 1. College of Traditional Chinese Medicine, Shandong University of Traditional Chinese Medicine, Jinan 250355, Shandong, China;
    2. Shandong Liming Vocational College of Science and Technology, College of Integrated Traditional Chinese and Western Medicine, Taian 271000, Shandong, China;
    3. College of Rehabilitation Medicine, Shandong University of Traditional Chinese Medicine, Jinan 250355, Shandong, China
  • Published:2021-04-30

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摘要： 目的 运用网络药理学与分子对接的方法探讨黄芪预防新型冠状病毒肺炎(COVID-19)的潜在干预机制。 方法 通过检索中药系统药理学数据库与分析平台(TCMSP)及相关文献,筛选及预测黄芪的活性成分及潜在作用靶标,将草药靶标导入到STRING平台进行PPI网络构建,并通过Cytoscape软件将结果进行网络化展示,通过网络拓扑算法筛选出关键作用靶标,并对关键作用靶标进行网络生物模块分析,运用基因本体(GO)富集分析软件工具包(GOEAST)与注释、可视化和集成发现数据库(DAVID)在线工具对网络模块进行GO分析和京都基因与基因组百科全书(KEGG)通路富集分析,结合相关文献分析黄芪预防COVID-19的作用机制。 结果 通过口服生物利用度(OB)与类药性(DL)数值筛选出黄芪19个候选活性成分和889个预测靶标,发现黄芪发挥预防作用机制可能与参与机体神经活体配体-受体相互作用、钙信号、T细胞受体、cAMP以及趋化因子等相关信号通路有着密切关联性。 结论 黄芪主要通过多种作用途径、多种信号通路作用于多种靶点发挥其药物功效。

关键词: 黄芪, 新型冠状病毒肺炎, 网络药理学, 分子对接, 生物模块, 通路分析

Abstract: Objective To explore the potential molecular mechanism of Astragalus membranaceus in the treatment of coronavirus disease 2019(COVID-19)based on the network pharmacology and molecular docking. Methods The traditional Chinese medicine systems pharmacology database and analysis platform(TCMSP)and the related literature were searched to obtain the active ingredients and predictive targets of Astragalus membranaceus. The herbal targets were selected based on STRING database for PPI network construction and the results were displayed by Cytoscape software. The key targets were screened through the algorithm of network topology and the network modules were analyzed. Gene Ontology(GO)analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis were carried out on key target genes using Gene Ontology Enrichment Analysis Software Toolkit(GOEAST)and The Database for Annotation, Visualization and Integrated Discovery(DAVID)online tools. Combined with relevant literature, the mechanism of Astragalus membranaceus in the treatment of COVID-19 was analyzed. Results A total of 19 candidate active components and 889 predictive targets of Astragalus membranaceus were selected by oral bioavailability(OB)and drug-likeness(DL)values. The preventive mechanism of Astragalus membranaceus might be closely related to the signal pathways involved in the bodys living nerve ligand receptor interaction, calcium signal, T cell receptor, cAMP signal pathway and chemokines. Conclusion Astragalus membranaceus mainly plays roles in many kinds of targets through multi-approach and multi-signaling pathways.

Key words: Astragalus membranaceus, Coronavirus disease 2019, Network pharmacology, Molecular docking, Biological module, Pathway analysis

中图分类号: 

  • R28
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