基于网络药理学和分子对接探讨甘露消毒丹治疗肺炎支原体肺炎的机制

Mechanisms of Ganlu Xiaodu Elixir on the Treatment of Mycoplasmal Pneumoniae Pneumonia Based on Network Pharmacology and Molecular Docking

关键词:  甘露消毒丹  肺炎支原体肺炎  网络药理学  分子对接

Key words:  Ganlu Xiaodu elixir  mycoplasma pneumoniae pneumonia  network pharmacology  molecular mechanism

摘要:

目的 通过网络药理学和分子对接的研究方法预测甘露消毒丹治疗肺炎支原体肺炎（mycoplasmal pneumoniae pneumonia，MPP）的分子作用机制。方法 通过TCMSP和BATMAN-TCM筛选甘露消毒丹中的药物活性成分和靶点，并与通过GeneCards和CTD数据库获得MPP的疾病靶点做交集获得关键靶点，运用STRING数据库和Cytoscape软件构建蛋白互作网络；利用R软件对有效靶点进行GO分析及KEGG相关通路的富集分析；通过Mestro对成分靶点进行分子对接验证。结果 筛选出甘露消毒丹有效活性成分142个，获得143个甘露消毒丹治疗MPP潜在作用靶点。其中10个核心靶点，20条显著富集信号通路。分子对接结果发现槲皮素、β-谷固醇、木犀草素等10个化学成分与核心靶点及肺炎支原体产生的社区获得性呼吸窘迫综合征毒素和细胞受体膜联蛋白A2的亲和力较高。结论 本研究初步揭示了甘露消毒丹治疗MPP的潜在靶点、涉及的生物过程及信号通路，提示其具有多成分、多靶点、多通路的特点，为进一步研究奠定了基础。

Abstract:

OBJECTIVE To predict the molecular mechanism of Ganlu Xiaodu elixir in the treatment of mycoplasma pneumoniae pneumonia(MPP) by the method of network pharmacology and molecular docking. METHODS The active ingredients and targets of Ganlu Xiaodu elixir were screened by TCMSP and Batmann-TCM and the key targets were obtained by intersection with the disease targets of MPP obtained through GeneCards database and CTD. The protein interaction network was constructed by using STRING and Cytoscape. R software was used for GO analysis and enrichment analysis of KEGG related pathways. The molecular docking verification of the component targets was carried out by Mestro. RESULTS One hundred and forty two active ingredients of Ganlu Xiaodu elixir were screened out, and 143 potential therapeutic targets were obtained. Among them, there were 10 core targets and 20 significantly enriched signaling pathways. Molecular docking results showed that quercetin, β-sitosterol, luteolin and other 10 compounds had high affinity with the core target, community acquired respiratory distress syndrome toxin produced by mycoplasma pneumoniae and cellular receptor Annexin A2. CONCLUSION This study preliminarily revealed the potential targets, biological processes and signal pathways involved in the treatment of MPP by Ganlu Xiaodu elixir, suggesting that it has the characteristics of multiple components, multiple targets and multiple pathways, laying a foundation for further research.