NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (5): 868-877. doi: 10.16333/j.1001-6880.2021.5.019

Special Issue: No.1

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Study on the active components of Xinjiang Zukamu granules in the prevention and treatment of COVID-19 based on integrative pharmacology and network pharmacology

JIMILIHAN Si-ma-yi1,MAIMAITIMING Nu-er-mai-mai-ti2,JI Zhi-hong3 AINIWAER Wu-mai-er1,ZIRUO-Talihati1,KAYISAIER A-bu-du-rou-su-li1,ZHOU Wen-ting1*#br#   

  1. 1Department of Pharmacology,Xinjiang Medical University; 2Institute of Traditional Uyghur Medicine,Xinjiang Medical University;
    3New Cicon Pharmaceutical Co.,Ltd.,Urumqi 830011,China 

  • Online:2021-05-28 Published:2021-06-01

Abstract:

To explore the mechanism of anti-coronavirus disease 2019(COVID-19) of Xinjiang Zukamu granule based on integrated pharmacology,network pharmacology and molecular docking.Ten traditional Chinese medicines of Zukamu granules were searched by four open databases,and 48 candidate components were screened by ADMET level.The candidate components were pretreated as ligands for molecular docking.2019-nCoV-Mpro and ACE2 were used as receptors for molecular docking,and Autodock software was used for molecular docking.There are 16 compounds with good binding activity to 2019-nCoV-Mpro and ACE2 receptors.Among them,luteolin,eriodictyol,rhein,formononetin,kaempferide,semiicoisoflavone B,isorhamnetin,diosmetin,kaempferol and quercetin met the requirement of score≥0.8,and 91 core targets such as PIK3CG,AKT1 and CDK6 were obtained.The core target involves 226 GO and 53 signaling pathways.Zukamu granules play an important role in COVID-19 through multi-component,multi-level and multi-channel "neuro-endocrine-immune",which provides a theoretical basis for the further study of pharmacodynamic material basis,mechanism and clinical application of traditional Chinese medicine and ethnic medicine.

Key words: Xinjiang Zukamu granule, COVID-19, molecular docking, TCMIP V2.0, network pharmacology, active components

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