Mechanism prediction analysis of an epidemic prevention sachet in preventing new coronavirus pneumonia

• 作者: Guo-Wei Zhang Xin-Zhe Zhao Yao Yang Zi-Qi Jin
• 来源期刊: 亚洲毒理学研究
• 学科: 工学
• 关键词: EPIDEMIC prevention SACHET NEW CORONAVIRUS PNEUMONIA COVID-19 Mechanisms of action Network pharmacology Molecular DOCKING
• 年，卷（期）: 2020,（2）
• 页码范围: 50-60
• 页数: 11页
• 分类号: TP3

摘要

Objective:To explore the prevention mechanism of an anti-epidemic sachet on the new coronavirus pneumonia(COVID-19)based on the network pharmacology and molecular docking method.Methods:The chemical constituents and action targets of wormwood leaves,white peony,borneol,Rhizoma atracylodis,and Herba pogostemonis in the epidemic-preventive sachet were retrieved in TCMSP database.Query the genes of targets through the Uniprot database,and then use Cytoscape 3.7.2 software to build a medicinal drugs-active ingredients-targets(genes)network for visualization.Then we used DAVID to perform gene ontology(GO)function enrichment analysis and genome encyclopedia(KEGG)pathway analysis to predict the mechanisms of action.Draw histograms and bubble charts for visualization with Excel software and Omicshare database.The crystal structure of ACE2 was searched in the RCSB PDB database,and the compounds and proteins were molecularly docked with the help of PyMOL,AutoDockTool,and Vina software.Results:Sixty-seven effective chemical components in the anti-epidemic sachet were screened and a drugs-chemical components-targets network was constructed to obtain 948 targets,and 18 core targets and 28 core target pathways were predicted.6 compounds in Folium artemisiae argyi,13 compounds in Radix angelicae dahuricae,3 compounds in Rhizoma atracylodis,4 compounds in Fructus tsaoko,8 compounds in Herba pogostemonis,and 3 compounds in Rhizoma acori talarinowii have less binding energy with 1R42 than the ligand.Conclusion:It is predicted that the anti-epidemic sachet has prevention effects on new coronavirus pneumonia.