临床与病理杂志2024，Vol.44Issue(2)：157-168,12.DOI:10.11817/j.issn.2095-6959.2024.230115
基于网络药理学与分子对接研究肺力咳合剂治疗支原体肺炎的作用机制
Mechanism of Feilike mixture in treating mycoplasma pneumoniae pneumonia based on network pharmacology and molecular docking
摘要
Abstract
Objective:Feilike(FLK)mixture is a traditional Chinese medicine used clinically for the treatment of mycoplasma pneumoniae pneumonia(MPP),but its mechanism of action is not yet clarified.This study aims to explore the mechanism of action of FLK mixture in treating MPP using network pharmacology and molecular docking methods. Methods:Active components and target proteins of the medicine were identified through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)database combined with related literature.Disease-related genes were found using databases such as DisGeNET,Genecards,and Comparative Toxicogenonmics Database(CTD).After obtaining intersecting genes,a protein-protein interaction(PPI)network was constructed,followed by network topology analysis and target screening to identify key targets for the treatment of MPP using the FLK mixture.Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were conducted.A comprehensive material-component-target-disease network was constructed to explore the mechanism of action of the FLK mixture in treating MPP.Key components and targets in the network were validated through molecular docking.The study involved 60 children with MPP,randomly divided into an observation group and a control group(n=30 in each group).Both groups received azithromycin treatment,and the observation group additionally received the FLK mixture treatment to observe the effects on inflammatory factors related to the interleukin(IL)-17 signaling pathway. Results:A total of 73 components of the FLK mixture,364 targets,437 MPP targets,and 92 intersecting genes were identified.Analysis revealed 52 main targets in the treatment of MPP by the FLK mixture,including RAC-alpha serine/threonine-protein kinase(AKT1),IL-6,tumor necrosis factor α(TNF-α),and cellular tumor antigen p53(TP53),which are involved in the regulation of oxidative stress response and the processes of cell proliferation,differentiation,and apoptosis,mainly affecting the treatment of MPP through IL-17,TNF-α signal pathways,and Th17 cell differentiation.Molecular docking results showed that most molecules bind well with proteins,with binding energies less than-7 kcal/mol(1 kcal/mol=4.184 kJ/mol),with the strongest being tanshinone IIA to AKT1,at-11.9 kcal/mol.Before treatment,there were no significant differences in levels of IL-17,IL-6,and TNF-α between the 2 groups(all P>0.05),but after treatment,significant differences were found in the observation group compared to the control group(all P<0.05). Conclusion:The FLK mixture treats MPP through a multi-component,multi-target,and multi-pathway approach,potentially acting on targets such as AKT1,IL-6,and TNF-α through key components such as quercetin,baicalin,tanshinone IIA,beta-sitosterol,and ferulic acid,thereby acting the IL-17 signaling pathway and demonstrating its therapeutic advantages.关键词
网络药理学/分子对接/肺力咳合剂/支原体肺炎Key words
network pharmacology/molecular docking/Feilike mixture/mycoplasma pneumoniae pneumonia引用本文复制引用
杜博英,刘杰,马维维..基于网络药理学与分子对接研究肺力咳合剂治疗支原体肺炎的作用机制[J].临床与病理杂志,2024,44(2):157-168,12.基金项目
河北省中医药管理局科研计划项目(2022489).This work was supported by the Scientific Research Plan Project of the Traditional Chinese Medicine Administration of Hebei Province,China(2022489). （2022489）
