液质联用和网络药理学用于复方斑蝥胶囊治疗原发性肝癌的机制研究  

Research on the mechanism of the treatment of primary liver cancer by fufang banmao capsule based on lc-ms and network pharmacology

作　　者：贾清馨 周巡 赖华清 郭延垒[2] 张建永 Jia Qingxin;Zhou Xun;Lai Huaqing;Guo Yanlei;Zhang Jianyong(Department of Pharmaceutical Analysis,Zunyi Medicine University,Zunyi Guizhou 563099,China;Institute of Pharmacology Toxicology Chongqing Academy of Chinese Materia Medica,Chongqing 400065,China)

机构地区：[1]遵义医科大学药学院药物分析教研室,贵州遵义563099 [2]重庆市中药研究院药理毒理所,重庆400065

出　　处：《遵义医科大学学报》2022年第5期613-623,共11页Journal of Zunyi Medical University

基　　金：国家自然科学基金地区基金资助项目(NO:82060754);遵义市优秀青年科技创新人才培养项目(NO:遵优青科〔2021〕3)。

摘　　要：目的基于液质联用(LC-MS)技术分析中药复方制剂斑蝥胶囊的化学成分,进一步结合网络药理学探索复方斑蝥胶囊治疗原发性肝癌的作用机制。方法采用UPLC-Q-TOF技术,鉴定复方斑蝥胶囊中的主要化学成分,采用TCMSP数据库检索化学成分的作用靶标;在GeneCards数据库中获取原发性肝癌的疾病靶标,取交集获取复方斑蝥胶囊抗原发性肝癌靶标,并采用STRING平台进行蛋白质相互作用分析,筛选其核心靶标;DAVID平台进行KEGG通路富集分析并预测其潜在作用机制;采用Cytoscape3.6.0进行可视化;采用Discovery Studio2016对关键成分与关键靶标进行分子对接。结果本研究共鉴定出复方斑蝥胶囊内59种化学成分,可作用173个原发性肝癌靶标,PPI分析发现活性成分29个,核心靶标24个,涉及20条信号通路。分子对接结果验证槐角苷、野黄芩苷等19种成分与CASP3、RB1、AR及RELA等有较好的结合活性。复方斑蝥胶囊可通过p53 signaling pathway、TNF signaling pathway、NOD-like receptor signaling pathway、T cell receptor signaling pathway等信号通路发挥作用。结论该研究初步揭示复方斑蝥胶囊治疗原发性肝癌的有效成分及其作用机制,对于指导临床精准用药及复方斑蝥胶囊质量控制标志物的筛选、抗原发性肝癌活性成分的发现提供参考。Objective Based on liquid mass spectrometry(LC-MS)technology to analyze the chemical components of fufang banmao capsule,and then combined with network pharmacology to explore the mechanism of action of fufang banmao capsule in the treatment of primary liver cancer(PLC).Methods UPLC-Q-TOF technology was used to identify the main chemical components in fufang banmao capsule,and then TCMSP database was used to retrieve and obtain the action targets of these components.The disease targets of PLC were obtained from Genecards database,and the intersection was taken to obtain the anti-PLC targets of fufang banmao capsule,and the protein interaction analysis was performed on the STRING platform to screen the core targets.KEGG enrichment analysis was performed by David platform and its potential mechanism was predicted.Cytoscape3.6.0 was used for visualization;Discovery Studio 2016 was used to molecular docking between key components and targets.Results In this study,a total of 59 chemical components in fufang banmao capsule were identified,which could act on 173 targets of PLC.PPI analysis revealed 29 active components and 24 core targets,involving 20 signaling pathways.The molecular docking results showed that the 19 components,such as sophoraginin and baicalin,had good binding activity with Casp3,RB1,AR and RelA.fufang banmao capsule can act through prostate cancer,pancreatic cancer,TNF signaling pathway,p53 signaling pathway and other signaling pathways.Conclusion This study preliminarily revealed the effective ingredients and mechanism of action of fufang banmao capsule in the treatment of PLC,providing reference for guiding clinical precision drug use,screening of quality control markers of compound blister capsule and discovery of active ingredients against PLC.

关 键 词：复方斑蝥胶囊 LC-MS 网络药理学 原发性肝癌 作用机制 

分 类 号：R917[医药卫生—药物分析学]