ACTA NEUROPHARMACOLOGICA ›› 2022, Vol. 12 ›› Issue (4): 10-22.DOI: 10.3969/j.issn.2095-1396.2022.04.002

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Mechanism of Xiao’er Qingre Zhike Koufuye in Treatment of Fever in Children Based on Network Pharmacology and Molecular Docking Technology

WU Wei,XU Zi-xuan,ZHAO Wen-yu,LI Zi-rou,CUI Xiao-yan,ZHANG Su-ping,YU Yong-zhou   

  1. 1. Chengde Medical University,Chengde,067000,China  2. Hebei Institute for Drug and Medical Device Control,Shijiazhuang,050000,China  3. Hebei Key Laboratory of Nerve Injury and Repair,Chengde,067000,China
  • Online:2022-08-26 Published:2023-08-30

Abstract:

Objective:By constructing the interaction networks between the compositions of Xiao’er Qingre Zhike Koufuye and target networks and proteins,we conducted the enrichment analysis to determine the biological processes and involved pathways,we also studied the potential action mechanism of fever in children. Methods:The active components of Xiao’er Qingre Zhike Koufuye were selected and the target points were predicted by searching TCMSP database,and the potential action targets were obtained by crossing Genecards database with Drug Bank database of the fever-related targets. After processing the comparison results,the targets were input into Cytoscape3.7.2 software to build the “Xiao’er Qingre Zhike Koufuye ingredientscompounds- fever targets” network,and the String database and Cytoscape3.7.2 database were used to construct the protein interaction network and to obtain the key targets. The GO biofunction and KEGG pathway enrichment analysis were later performed through the DAVID v6.8 database and the enrichment results were visualized with Cytoscape3.7.2. Finally,the molecular docking of the key compounds and the targets were performed. Results:160 active components, 584 active component targets,and 4 137 known fever in children-related target genes were obtained. The interaction of disease genes and drug targets yielded 346 intersection targets,and 18 core targets were obtained by the protein interaction network and topological analysis. Enrichment analysis showed that the main pathways focused on neuroactive ligand-receptor-related pathways,immune inflammation pathways,and other pathways such as neurotoxin addiction and viral infection. Further screening of core targets and compounds for molecular docking showed that Casp3,CREB1,Fos,IL-1B,IL-6,INS,Jun,and MYC as core target proteins could stably bind to small molecules such as D-norpseudoephedrine,beta-sitosterol,matrine and ephedrine. Conclusion:Through network pharmacology and molecular docking,our study found the possible active ingredients of Xiao’er Qingre Zhike Koufuye and the potential targets of fever in children and predicted the key ways to treat fever in children. It provided a theoretical basis for explaining the action mechanism of Xiao’er Qingre Zhike Koufuye in children and new methods for further studying the molecular action mechanism. Besides,it supplied a new idea for drug development of children fever.

Key words: Xiao’er Qingre Zhike Koufuye, fever in children, network pharmacology, molecular docking technology