Preliminary exploration of the mechanism of compound Qinlan oral liquid against new coronavirus pneumonia based on network pharmacology and molecular docking technology

摘要

Objective:Applying Traditional Chinese Medicine(TCM)network pharmacology and molecular docking technology to explore the mechanism of anti-coronary virus pneumonia(Corona Virus Disease 2019,COVID-19)of Compound Qinlan oral liquid.Methods:Traditional Chinese Medicines Integrated Database(TCMID),Traditional Chinese Medicine Systems Pharmacology(TCMSP),OMIM,GeneCards,String and others online databases were used for building a series of networks,and selecting the core targets and analyzing the signal pathways.Finally,Discovery Studio 2016 software was used to conduct molecular docking of the main compounds(Chinese Medicine Legal Quality Control Compound)of Compound Qinlan oral liquid with key targets ACE2,3CLpro,etc.Results:the results showed that Compound Qinlan oral liquid has specific effects in lung,heart and stomach diseases.The Compound Qinlan oral liquid compound-pneumonia target network contained 98 compounds and 184 corresponding targets,and the core targets involved INS,TP53,IL6,VEGFA,ALB and JUN.GO(GeneOntology)function enrichment analysis yielded 653 GO entries,and KEGG(KyotoEncyclopedia of Genes and Genomes)enrichment screening yielded 112 related pathways,including hypoxia inducible factor-1(HIF-1)and Toll-like receptor(TLRs)signaling pathway related to pneumonia,as well as Influenza A signaling pathway and Hepatitis B signaling pathway related to microbial infection.The results of molecular docking show that Isochlorogenic acid C,Baicalein,etc have good binding capacity with ACE2,3CLpro,AKT1 and other proteins.Conclusion:In this paper,we preliminarily explored the potential therapeutic mechanism for Compound Qinlan oral liquid to against coronavirus pneumonia(COVID-19)and predicted the active ingredients.We hope that the results will help to further study on the active ingredients and mechanism of Compound Qinlan oral liquid for anti-COVID-19.