天然产物研究与开发 ›› 2023, Vol. 35 ›› Issue (增刊2): 125-135.

• 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讨两色金鸡菊总黄酮治疗COVID-19的作用机制

布威阿丽耶·胡加阿布都拉1,2,西尔艾力·艾克穆2,国鲁源1,吴桂霞1*   

  1. 1新疆医科大学基础医学院,乌鲁木齐 830011;2新疆维吾尔医学专科学校,和田 848000
  • 出版日期:2023-12-27 发布日期:2023-12-12
  • 基金资助:
    新疆维吾尔自治区科学技术厅青年基金(2023D01855)

Study on the mechanism of total flavonoids from Coreopsis tinctoria Nutt.in treating COVID-19 based on network pharmacology and molecular docking

BUWEIALIYE Hu-jia-a-bu-du-la1,2,XIERAILI Ai-ke-mu 2,GUO Lu-yuan 1,WU Gui-xia1*   

  1. 1School of Basic Medicine,Xinjiang Medical University,Urumqi 830011,China;2Xinjiang Uygur Medical College,Hetian 848000,China
  • Online:2023-12-27 Published:2023-12-12

摘要: 利用网络药理学和分子对接揭示两色金鸡菊总黄酮(total flavonoids from Coreopsis tinctoria Nutt,CTFs)有效成分在治疗新型冠状病毒肺炎(corona virus disease in 2019,COVID-19)中的作用机理。利用TCMSP数据库查找CTFs的27种活性成分所对应的319个靶点,通过GeneCards、DrugBank、Genemap和DisGeNET数据库收集COVID-19治疗靶点;利用Venny 2.1在线数据库获得CTFs和COVID-19的79个共同交集靶点,STRING数据库构建蛋白-蛋白互作(PPI)网络,并筛选32个核心靶点,利用核心靶点通过Metascape数据库和DAVID数据库进行GO及KEGG通路富集可视化分析,并预测其作用机制。其信号通路与AGE-RAGE信号通路、白细胞介素信号通路、PID AP1通路、TNF信号通路等通路相关;Cytoscape软件进行"CTFs-靶点-通路-COVID-19”网络结构图的绘制,网络图得出degeree值较高的CTFs化合物有槲皮素、表没食子儿茶素没食子酸酯、木犀草素、漆黄素、山柰酚。根据degree值较高的槲皮素和表没食子儿茶素没食子酸酯与TNF、IL6、JUN、进行分子对接结果受体与配体结合构象较稳定。证明两色金鸡菊黄酮具有多靶点、多通路、多系统调节疾病的特点,并可通过其特点对COVID-19提供潜在的治疗价值,为临床救治与合理用药提供理论依据。 

关键词: 两色金鸡菊总黄酮, COVID-19, 网络药理学

Abstract:

Network pharmacology and molecular docking were used to explore the the mechanism of the effective components of total flavonoids from Coreopsis tinctoria Nutt.(CTFs) in the treatment of COVID-19 to reveal the potential compounds.To search corresponding 319 drug target compounds of 27 active compound in CTFs through the TSMCP database,then using the GeneCards,DrugBank,Genemap,and DisGeNET databases to collect the therapeutic targets of COVID-19;Using Venny 2.1 to obtain the 79 common targets of CTFs and COVID-19;Constructing PPI network by STRING database,and 32 core targets were screened.At the same time GO and KEGG pathways were enriched and performed through the Metascape and DAVID databases by using the core targets,and their mechanisms of action were predicted,including the AGE-RAGE signaling pathway,interleukin signaling pathway,PID-AP1 pathway,TNF signaling pathway.Cytoscape software was used to construct the network structure diagram of "CTFs-targets -COVID-19",and the compounds of CTFs such as quercetin,(-)-epigallocatechin gallate,luteolin,fisetin,kaempferol were showed with higher degeree values at network diagram.According to the molecular docking results,the quercetin and (-)-epigallocatechin gallate and TNF,IL6 and JUN the receptor ligand binding conformation is relatively stable and scored with higher degree values.This study revels the mechanism of CTFs have the characteristics of multiple targets,pathways,and systems to regulate diseases,and can provide potential therapeutic value for COVID-19 through their characteristics,providing a theoretical basis for clinical treatment and rational drug use.

Key words: total flavonoids from Coreopsis tinctoria Nutt., COVID-19, network pharmacology

中图分类号:  R917