NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2023, Vol. 35 ›› Issue (增刊2): 125-135.

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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:2023-12-28 Published:2023-12-12

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

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