空军军医大学学报2025，Vol.46Issue(6)：727-732,738,7.DOI:10.13276/j.issn.2097-1656.2025.06.005
基于网络药理学和分子对接探析小柴胡汤防治儿童肺炎支原体肺炎的作用机制
Exploring the mechanism of Xiaochaihu decoction in prevention and treatment of Mycoplasma pneumoniae pneumonia in children based on network pharmacology and molecular docking
摘要
Abstract
Objective To analyze the mechanism of Xiaochaihu decoction in preventing and treating Mycoplasma pneumoniae pneumonia(MPP)in children by using network pharmacology and molecular docking.Methods The effective active ingredients of Xiaochaihu decoction were retrieved through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,and the prescription-related targets were obtained through UniProt.The related targets of MPP in children were collected from GeneCards,DrugBank and CTD databases.Jvenn software was used to obtain the intersection targets of drugs and diseases,and STRING database was used to obtain the relevant information of the protein-protein interaction(PPI)of the intersection targets.Cytoscape 3.10.2 software was used to draw the"drug-component-target"network diagram and PPI network diagram.GO functional enrichment and KEGG pathway enrichment analyses were performed for intersection targets.AutoDockTools 1.5.7 software was used to predict the binding energy of small molecule ligands and biological macromolecular receptors,and PyMOL software was used to map and display the molecular docking results.Results A total of 159 active ingredients and 286 targets of Xiaochaihu decoction were screened,and a total of 88 intersection targets of drugs and disease targets were found.GO functional enrichment analysis showed that it involved 947 biological processes,and KEGG pathway enrichment analysis showed that it mainly involved 187 signaling pathways.Its related signaling pathways mainly included AKT1,IL6,TNF,JUN,PTGS2,TP53,etc.Molecular docking suggested that the active ingredients of the prescription had good binding power with the core targets.Conclusion Xiaochaihu decoction may act on multiple targets such as AKT1,JUN,and PTGS2 through quercetin,kaempferol,and β-sitosterol to inhibit inflammatory reactions and regulate immune function,thereby preventing MPP in children.关键词
小柴胡汤/儿童/肺炎支原体肺炎/网络药理学/分子对接/作用机制/功效成分Key words
Xiaochaihu decoction/children/Mycoplasma pneumoniae pneumonia/network pharmacology/molecular docking/mechanism of action/functional component分类
中医学引用本文复制引用
乔月,孙婷婷,孙嘉莉..基于网络药理学和分子对接探析小柴胡汤防治儿童肺炎支原体肺炎的作用机制[J].空军军医大学学报,2025,46(6):727-732,738,7.基金项目
辽宁省教育厅科学技术研究项目(L201904) （L201904）
沈阳市科技计划项目(21-174-9-07) （21-174-9-07）
