基于网络药理学-分子对接技术探讨肺炎合剂治疗肺炎支原体肺炎潜在分子机制  

Potential molecular mechanism of pneumonia mixture in treatment of mycoplasma pneumoniae pneumonia based on network pharmacology-molecular docking technology

作　　者：朱毅[1] 谯明 张海波[1] 谢伟娜 杨建华[1] ZHU Yi;QIAO Ming;ZHANG Haibo;XIE Weina;YANG Jianhua(Department of Pharmacy,The First Affiliated Hospital,Xinjiang Medical University,Urumqi,Xinjiang 830054,China;College of Pharmacy,Xinjiang Medical University,Urumqi 830011,China)

机构地区：[1]新疆医科大学第一附属医院药学部,乌鲁木齐830054 [2]新疆医科大学药学院,乌鲁木齐830011

出　　处：《新疆医科大学学报》2021年第12期1385-1395,共11页Journal of Xinjiang Medical University

基　　金：新疆维吾尔自治区科技支疆项目(2018E02070)。

摘　　要：目的采用网络药理学的方法探究肺炎合剂治疗肺炎支原体肺炎(MPP)的作用机制。方法通过TCMSP和TCMID数据库检索肺炎合剂的活性成分,SwissTargetPrediction和BATMANTCM平台搜索活性成分靶点。采用GeneCards、CTD及MalaCards数据库检索得到MPP靶点,并通过STRING构建蛋白质相互作用(PPI)网络。利用Cytoscape构建"药物-成分-靶点-疾病"网络,DAVID数据库进行GO和KEEG富集分析。最后通过分子对接探索核心成分与核心靶点的相互作用。结果从肺炎合剂8味药材中筛选出110个化合物,预测获得与MPP相关靶点336个,筛选出关键靶点42个。其中槲皮素、山柰酚、木犀草素等活性化合物及IL6、MAPK8、VEGFA、CASP3、MYC等靶点在整个网络中发挥着关键作用。分子对接结果进一步显示,核心成分与核心靶点均有较好的结合作用。结论肺炎合剂治疗MPP的潜在机制可能是通过调节糖尿病并发症AGE-RAGE、TNF、IL-17和凋亡等多条信号通路,从而发挥抗炎、抗病毒、免疫调节等作用。Objective To explore the mechanism of pneumonia mixture in the treatment of mycoplasma pneumoniae pneumonia(MPP).Methods The active ingredients of pneumonia mixture were searched from TCMSP and TCMID database,and targets of active ingredients were obtained via BATMAN-TCM and SwissTargetPrediction platform.MPP targets were obtained from the GeneCards,CTD and MalaCards databases.The protein-protein interaction(PPI)network was constructed through the STRING database.Software of Cytoscape was used to create a“drug-component-target-disease”network.DAVID platform was used to perform GO and KEGG enrichment analysis.Finally,the relations between the key ingredients and the core targets were evaluated by the method of molecular docking.Results A totalof 110 compounds were screened out from 8 medicinal materials of pneumonia mixture,336 targets related to MPPwere predicted,and 42 key targets were screened out.Active compounds,such as quercetin,kaempferol,luteolin,andtargets,such as IL6,MAPK8,VEGFA,CASP3,and MYC played key roles in the whole network.The molecular-dock-ing results further showedthe core components and the core targets had a good binding effect.Conclusion The poten-tial mechanism of pneumonia mixture in the treatment of MPP may be through the regulation of multiple signaling path-ways,such as AGE-RAGE,TNF,IL-17 and apoptosis of diabetes complications,thereby it will exert the specific ef-fects of anti-inflammatory,antiviral and immunomodulatory.

关 键 词：肺炎合剂 肺炎支原体肺炎 网络药理学 作用机制 分子对接 

分 类 号：R285[医药卫生—中药学]