基于网络药理学及分子对接研究参芪扶正注射液抗非小细胞性肺癌的作用机制

Mechanism of Shenqi Fuzheng Injection for Treatment of Non-Small Cell Lung Cancer Based on Network Pharmacology and Molecular Docking Research

目的:运用网络药理学结合分子对接技术研究参芪扶正注射液抗非小细胞肺癌(NSCLC)的活性成分及作用机制,为临床应用提供理论依据。方法:应用中药系统药理学数据库与分析平台(TCMSP)获取参芪扶正注射液的活性成分及靶点,通过美国国立生物技术信息中心(NCBI)数据库获取NSCLC与正常肺组织的差异基因,并采用STRING数据库及Cytoscape构建共同靶点可视化网络图。借助DAVID数据库实现基因本体(GO)富集分析和京都基因和基因组百科全书(KEGG)富集分析,利用AutoDock Vina和PyMoL进行分子对接以验证。结果:获取参芪扶正注射液活性成分41个,NSCLC差异基因2861个,共同靶点58个。GO分析显示生物学过程主要涉及对类固醇激素、氧化应激、多种化学物理因素刺激等反应的调节;KEGG富集显示主要通过TNF、Relaxin、IL-17、P13K/AKT、Estrogen等通路发挥抗癌作用。分子对接表明药物主要活性成分与关键靶点结合性较好,从分子层面对参芪扶正注射液的有效性进行了验证。结论:运用网络药理学及分子对接的方法证明参芪扶正注射液通过多成分、多靶点、多通路发挥对NSCLC的治疗作用,并为临床应用提供了理论支持。

Objective:To explore the active components and mechanism of Shenqi Fuzheng Injection for the treatment of non-small cell lung cancer(NSCLC)by network pharmacology and molecular docking technology,and to provide theoretical basis for clinical application.Methods:TCMSP database was used to obtain the active components and targets of Shenqi Fuzheng Injection.The differential genes between NSCLC and normal lung tissue were obtained by NCBI database.And the visual network of common targets was drawed by STRING database and Cytoscape.The DAVID database was used to perform GO analysis and KEGG pathway analysis.The molecular docking technology was carried out by using AutoDock Vina and PyMOL for further verification.Results:A total of 41 active components of Shenqi Fuzheng Injection,2861 differential genes of NSCLC and 58 common targets were obtained.GO enrichment analysis showed that the biological process mainly involved in the regulation of steroid hormone,oxidative stress response,and multiple chemical and physical responses;KEGG enrichment showed that anti-cancer effect was mainly through TNF pathway,Relaxin pathway,IL-17 pathway,P13K/AKT pathway and Estrogen pathway.The results of molecular docking showed that the main active components had good binding with key targets,and the effectiveness of Shenqi Fuzheng Injection was verified from the molecular level.Conclusion:The therapeutic effect of Shenqi Fuzheng Injection on NSCLC through multi-components,multi-targets and multi-pathways can be proved by network pharmacology and molecular docking,which provides theoretical support for clinical application.