基于网络药理及分子对接技术对人参治疗非小细胞肺癌作用机制研究

Mechanism of ginseng in NSCLC treatment based on network pharmacology and molecular docking technology

目的:基于网络药理及分子对接技术预测人参治疗非小细胞肺癌(NSCLC)的潜在靶点,并探讨其可能的作用机制。方法:依托中药系统药理数据库和分析平台(TCMSP)筛选出人参有效成分及靶点。利用疗效药靶数据库(TTD)、比较毒物遗传学数据库(CTD)、基因名片数据库(Gene Cards)筛选出NSCLC靶点。利用Cytoscape软件构建人参-靶点蛋白相互作用(PPI)网络和NSCLC-靶点PPI网络,取两个PPI网络交集筛选得到核心靶点并进行分析。利用分子对接技术验证预测结果。结果:共筛选出22个活性成分、118个化合物靶点和79个NSCLC靶点,进一步分析后得到26个核心靶点,其中涉及表皮生长因子受体(EGFR)、鼠双微体(MDM)2/4等信号通路。模拟对接表明,人参成分与EGFR、MDM2/4等靶点具有较强亲和力。结论:人参治疗NSCLC的作用机制可能主要与EGFR和MDM2/4等信号通路有关。

Objective:To predict the potential targets of ginseng in the treatment of non-small cell lung cancer(NSCLC)based on network pharmacology and molecular docking technology and explore its possible mechanism of action.Methods:Relying on TCMSP,the components and targets of ginseng were screened out.The NSCLC targets were screened out by using TTD,CTD and Gene Cards.Cytoscape software was used to construct a ginseng-target PPI network and NSCLC-target PPI network,and the intersection of the two PPI networks was selected to obtain the core target and analyzed.Molecular docking technology was used to verify the prediction results.Results:22 active components,118 compound targets and 79 NSCLC targets were screened out.After further analysis,26 core targets were obtained,which involved signaling pathway such as EGFR,MDM2/4.Simulation docking showed that ginseng components had strong affinity with targets such as EGFR and M DM2/4.Conclusion:The mechanism of ginseng in the treatment of NSCLC may be mainly related to EGFR and MDM2/4 signaling pathways.