To Investigation of the mechanism of Xuebijing injection in COVID-19 treatment based on network pharmacology and molecular docking
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1.School of Chemical and Biological Engineering,Yichun University,Yichun 336000,China. 2.Hebi Polytechnic,Hebi 458030

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    Abstract:

    Objective Based on network pharmacology and molecular docking to explore the mechanism of Xubijing injection in the treatment of COVID-19. Methods The main ingredients of Xuebijing injection were determined based on literature mining. TCMSP database and SwissTarget Prediction platform were used to predict the targets of the main components. COVID-19-related target genes were screened by the GeneCards database. The BioGPS database was used for organ location analysis of the targets, and the STRING platform was applied to construct the main component target gene interaction network and screen the critical targets. The Omicshare platform was used for Gene Ontology functional analysis of crucial target genes, and the KEGG pathways of these targets were analyzed through DAVID v 6. 8 database. The affinity of the main components with SARS-CoV-2 3CL hydrolase and host receptor ACE2 was analyzed by AutoDuck Vina. Results Twenty-two main components of Xuebijing were found to act on 370 human targets, and the intersection of these with the 272 targets of COVID-19 result ed in a total of 54 targets. The common targets are mainly located in the heart, lung, liver, intestine, trachea, pancreas, and kidney. Fourteen critical targets, including IL6, TNF, MAPK1, GAPDH, TP53, MAPK8, and IL2, were found to participate in multicellular biological processes, stimulation reactions, metabolic processes, antioxidant activities, and other biological processes and functions, and regulate T cell receptor, non-small cell lung cancer, influenza A, TNF, MAPK, HIF-1, PI3K-AKT, Toll-like receptor, and other signaling pathways. Molecular docking showed that the main components of Xuebijing had good affinity with SARS-CoV-2 3CL hydrolase and its human receptor ACE2. Conclusions The mechanism of Xuebijing in treating the pneumonia of SARS-CoV-2 is concentrated in two aspects. first, mainly through the regulation of the human immune inflammatory response to protect important organs, and second, it may also act on the essential protein of the virus, 3CL, and its human receptor ACE2 to produce a certain antiviral effect. It has treatment advantages of multiple components, multiple targets, and multiple pathways, based on its overall synergy.

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History
  • Received:June 09,2020
  • Revised:
  • Adopted:
  • Online: August 25,2020
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