NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2021, Vol. 33 ›› Issue (3): 500-509. doi: 10.16333/j.1001-6880.2021.3.018

Special Issue: No.1

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Study on potential pharmacodynamic substances of Qingwen Hufei granules for prevention and treatment of COVID-19 based on network pharmacology and molecular docking

LIU Qi-qi1,LI Chun1,ZHOU Jie1,SUN Ting-ting2,DI Zhi-biao2,LI Ye1,2,LIU Yang2*,ZHANG Hong2*   

  1. 1Shaanxi University of Chinese Medicin,Xianyang 712046,China;2Shaanxi Academy of Traditional Chinese Medicine,Xi’an 710003,China

  • Online:2021-03-28 Published:2021-04-01

Abstract:

This study aims to predict potential targets and molecular mechanisms of Qingwen Hufei granules in the treatment of COVID-19 based on network pharmacology and molecular docking.At first,the active compounds and potential targets of sixteen Chinese medicines in Qingwen Hufei granules were collected from TCMSP,BATMAN-TCM and TCMIP database.The related targets of COVID-19 were searched by GeneCard and OMIM database.And then,the potential targets of Qingwen Hufei granules in the treatment of COVID-19 were obtained by venny2.1.0.The potential targets were analyzed by GO function enrichment analysis and KEGG pathway enrichment analysis with R platform,and the related pathways were analyzed combined with literatures.At last,Cytoscape3.7.1 software was used to construct network diagram.The ability to combine main active compounds with SARS-CoV-23CL hydrolase,angiotensin converting enzyme II (ACE2) and RNA-dependent RNA polymerase virus (RdRp) were evaluated by AutoDock4.2.1software.The 473 active compounds and 123 targets of Qingwen Hufei granules in the treatment of COVID-19 were obtained through network pharmacological analysis,the KEGG and literature analysis showed that Qingwen Hufei granules can play a role by regulating many related pathways,such as MAPK,small cell lung cancer,pulmonary tuberculosis,PI3K-AKT pathways and so on.Molecular docking results showed that the core components had good affinity with the SARS-CoV-2 3CL hydrolase,ACE2 and RdRp.This study demonstrated the 15 main active compounds of Qingwen Hufei granules may act on 15 important targets such as MAPK1,MAPK3,RELA and IL6 by inhibiting the binding of SARS- CoV-2 3CL hydrolase,ACE2 and RdRp,regulate multiple signal pathways,and achieve the effect of prevention and treatment of COVID-19.This study reveals the characteristics of Qingwen Hufei granules in treating COVID-19 "multi-component,multi-target,multi-channel",which provide a reference for in-depth discussion of the mechanism of action of Qingwen Hufei granules in the treatment of COVID-19.

Key words: COVID-19, Qingwen Hufei granules, network pharmacology, molecular docking

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