NATURAL PRODUCT RESEARCH AND DEVELOPMENT ›› 2020, Vol. 32 ›› Issue (12): 1992-2002.doi: 10.16333/j.1001-6880.2020.12.002

Special Issue: No.1

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Mechanism of Jinhua Qinggan Granules on COVID-19 based on network pharmacology and molecular docking

PENG Wen-pan1,XU Yong1,HAN Di1,FENG Fan-chao1,GU Cheng1,WANG Zhi-chao1,ZHOU Xian-mei1*,LYU Hong2*#br#

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  1. 1Affiliated Hospital of Nanjing University of Chinese Medicine,Nanjing 210029,China; 2Department of Respiratory Medicine,Chinese Medicine Hospital in Taicang,Taicang 215400,China

  • Online:2020-12-28 Published:2020-12-24

Abstract:

This study aims to use network pharmacology and molecular docking methods to explore the potential targets and mechanisms of Jinhua Qinggan Granules in the treatment of COVID-19.TCMSP,SwisstargetPrediction,SEA and TCMID were used to screen the active components and targets of Jinhua Qinggan Granules;OMIM and GeneCards Suite database platforms were used to screen the COVID-19 related targets;The protein-protein interaction (PPI) network was constructed by STRING online analysis platform and topology analysis was carried out.Finally,the DAVID platform was used to carry out GO and KEGG enrichment analysis on the core targets.The binding energy of the top 10 compounds with ACE2,Spike protein,Mpro,RdRp,TMPRSS2 was verified by molecular docking.A total of 228 active components and corresponding 720 potential targets were obtained;253 disease-related targets were mapped to potential drug targets,and 79 common targets were obtained.In PPI diagram,18 core targets were selected through topology analysis.In the GO and KEGG enrichment analysis,a total of 35 signal pathways and 274 biological items with significant differences were obtained.The molecular docking indicated that the compound in Jinhua Qinggan Granules had high binding energy with the key protein of virus.This study initially revealed Jinhua Qinggan Granules in multiple pathways and targets for the treatment of COVID-19,and provided scientific evidence for its clinical application and intensive study.

Key words: network pharmacology, molecular docking, COVID-19, Jinhua Qinggan Granules, mechanism

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