基于网络药理学和分子对接分析醒消丸治疗肺癌潜在靶点及作用机制  

Potential targets and mechanism of Xingxiao Pill for the treatment of lung cancer were analyzed based on network pharmacology and molecular docking

作　　者：周相男 胡凯文[2] 李志明[1] 高磊 周天[2] ZHOU Xiang-nan;HU Kai-wen;LI Zhi-ming;GAO Lei;ZHOU Tian(Beijing University of Chinese Medicine,Beijing 100029,China;Department of Oncology,Dong Fang Hospital,Beijing University of Chinese Medicine,Beijing 100078,China)

机构地区：[1]北京中医药大学,北京100029 [2]北京中医药大学东方医院肿瘤科,北京100078

出　　处：《海南医学院学报》2022年第11期849-859,共11页Journal of Hainan Medical University

基　　金：周天同仁堂醒消丸横向课题(040101003063);国家重点研发计划资助(2018YFC1705102);首都卫生发展科研专项项目(2018-1-4201)。

摘　　要：目的:基于网络药理学方法分析醒消丸治疗肺癌的靶点与分子机制,为临床拓展运用及基础研究提供参考。方法:通过BATMAN-TCM数据库获取醒消丸的主要化学成分及其靶点,根据Swiss ADME筛选有效化合物,并通过SwissTargetPrediction预测其靶点;通过GeneCards、OMIM(OMIM-Gene-Map-Retrieval)、TTD、DRUGBANK数据库获取肺癌主要靶点并整合;通过Venn获取醒消丸治疗肺癌的交集靶点;运用String平台获取交集靶点,BisoGenet3.0筛选醒消丸治疗肺癌的核心靶点;采用Metasacpe数据库分析交集靶点参与的生物过程及通路;采用Cytoscape3.7.2软件构建“醒消丸有效成分-靶点-通路”网络;最后采用Autodock进行分子对接验证。结果:醒消丸调治肺癌主要通路有PI3K/Akt/mTOR、MAPK、MicroRNA等,核心靶点有AKT1、SIRT7、MDM2、MTOR等。结论:研究初步揭示了醒消丸治疗肺癌可能涉及肿瘤血管生成、转移、代谢重编程等机制,为今后临床应用和基础研究提供了一定的思路和参考。Objective:To analyze the potential targets and mechanism of Xingxiao Pill for the treatment of lung cancer based on network pharmacology and molecular docking,providing reference for the research and clinical development of Xingxiao Pill.Method:The main chemical constituents and their targets of Xingxiao Pill were obtained through BATMAN-TCM database.Effective compounds were screened based on SwissADME and their targets were predicted by SwissTargetPrediction.Main lung cancer targets were obtained and integrated through GeneCards,OMIM(OMIM-Gene-Map-Retrieval),TTD and DRUGBANK databases.The intersection targets of Xingxiao Pill for lung cancer were obtained by Venn.The String platform was used to obtain the intersection targets.The core targets of Xingxiao Pill for lung cancer were screened by BisoGenet3.0.The Metasacpe database was used to analyze the biological processes and pathways involved in intersection targets.Cytoscape3.7.2 software was used to construct the"active ingredients of Xingxiao Pill-targets-pathways"network.Finally,Autodock was used for molecular docking verification.Results:The core active components of Xingxiao Pill for the treatment of lung cancer were morin,testosterone,17-Beta-Estradiol,alpha-Estradiol,muscone,commiferin,commisterone,octyl acetate,etc.The primary pathways mainly included PI3K/Akt,MTOR,MAPK signaling pathway and MicroRNAs in cancer,etc.It has been proved that the combination of testosterone and estradiol with AKT1,SIRT7 and MDM2 was stable and could be used as reference.Conclusion:This study preliminarily revealed the mechanism of Xingxiao Pill on treating lung cancer with multiple components,targets and pathways,providing some ideas and references for clinical application and basic research in the future.

关 键 词：网络药理学 肺癌 靶点预测 醒消丸 分子对接 

分 类 号：R285[医药卫生—中药学]