基于网络药理学和分子对接法初步探索小儿清热止咳口服液抗病毒性肺炎的研究

Preliminary exploration of the mechanism of Xiaoer Qingre decoction against viral pneumonia based on network pharmacology and molecular docking technology

目的:利用中药网络药理学和分子对接技术探索小儿清热止咳口服液抗病毒性肺炎的作用机制。方法:结合中国药典(2020版)、中药系统药理学数据库和分析平台及中药分子机制生物信息学分析工具、DisGeNET数据库等在线数据库收集活性成分及对应靶点,进行网络构建、核心靶点筛选以及信号通路富集分析,最后对重要化合物进行分子对接预测。结果:研究共发现化合物221个、相应靶点262个、核心靶点62个;KEGG(Kyoto encyclopedia of genes and genomes)富集分析显示,55个靶标的疾病通路中,与病毒感染及肺部损伤相关的有12个;分子对接分析结果提示,麻黄碱和黄芩苷与抗病毒重要靶点对接活性良好。结论:小儿清热止咳口服液主要活性成分与核心作用靶点具有较为稳定的结合,可为临床合理应用提供一定的理论依据。

Objective:To explore the action mechanism of Xiaoer Qingre decoction for anti-viral pneumonia based on traditional Chinese medicine network pharmacology and molecular docking technology.Methods:The active ingredients and their corresponding targets were collected from Chinese pharmacopoeia(2020 edition),the systematic pharmacology database,analytical platform of traditional Chinese medicine and online databases including Traditional Chinese Medicine Molecular Mechanism Bioinformatics Analyzer and DisGeNET database,the network construction,core target screening and signaling pathway enrichment analysis were performed and finally molecular docking was performed for the important compounds.Results:A total of 221 compounds,262 corresponding targets and 62 core targets were identified in this study.KEGG(Kyoto Encyclopedia of Genes and Genomes)enrichment analysis showed that 12 out of 55 target disease pathways were related to viral infections and lung injury;the results of the molecular docking analysis suggested that ephedrine and baicalein had good docking activity with anti-viral important targets.Conclusion:The main active ingredients in Xiaoer Qingre decoction have a stable combination with the core targets,which can provide a certain theoretical basis for rational clinical application.