基于LC-MS及分子对接探讨白花蛇舌草注射液抗胃癌活性成分及作用机制  

Study on the Active Ingredients and Mechanisms of Hedyotis Diffusa Willd Injection in the Treatment of Gastric Cancer base on LC-MS and Molecular Docking

作　　者：覃静华 陶林 廖作庄[2] 于楠楠 苏志恒[1] 宋慧[1] 苏延旭[2] QIN Jinghua;TAO Lin;LIAO Zuozhuang;YU Nannan;SU Zhiheng;SONG Hui;SU Yanxu

机构地区：[1]广西医科大学药学院,广西南宁530021 [2]广西医科大学第二附属医院,广西南宁530007

出　　处：《新中医》2022年第11期179-183,共5页New Chinese Medicine

基　　金：广西壮族自治区中医药管理局自筹课题(GZZC2019034)。

摘　　要：目的:采用UPLC-Q-Exactive-Orbitrap-MS(LC-MS)和分子对接方法,探讨白花蛇舌草注射液抗胃癌活性成分及作用机制。方法:通过LC-MS分析鉴定白花蛇舌草注射液的化学成分,运用GeneCards在线疾病数据库筛选胃癌相关疾病靶点,采用STRING数据库和Cytoscape软件构建蛋白-蛋白互作网络图(PPI)和拓扑学分析,采用分子对接技术验证白花蛇舌草注射液中化学成分与疾病靶点的相互关系。结果:经LC-MS分析,白花蛇舌草注射液共鉴定出22个化合物,通过GeneCards在线筛选出胃癌相关疾病靶点35个,其中TP53、PTEN、PIK3CA、MLH1、KRAS为核心靶点。分子对接结果显示化合物灯盏花甲素、3-阿拉伯糖葡糖基槲皮素、松三糖、槲皮素-3-鼠李糖甙、麦芽三糖、帕拉金糖、羟异栀子苷与TP53、PTEN、PIK3CA、MLH1、KRAS中的一个或多个靶点具有较好的结合作用。结论:灯盏花甲素、3-阿拉伯糖葡糖基槲皮素、松三糖等是白花蛇舌草注射液治疗胃癌的主要活性成分,其作用机制可能与胃癌TP53、PTEN、PIK3CA、MLH1、KRAS靶点相关。Objective:Base on UPLC-Q-Exactive-Orbitrap-MS(LC-MS)and molecular docking,to study the active ingredients and mechanisms of Hedyotis Diffusa Willd Injection in the treatment of gastric cancer.Methods:LC-MS was used to identify the chemical constituents of Hedyotis Diffusa Willd Injection,Gastric cancer related targets were predicted from the GeneCards database,the protein-protein interaction PPI was constructed by STRING detabase and Cytoscape software,and the molecular docking technology was used to verify the relationship between disease targets and the chemical constituents in Hedyotis Diffusa Willd Injection.Results:22 chemical constituents were identified in Hedyotis Diffusa Injection,and There were 35 target proteins of drug-disease intersection,TP53、PTEN、PIK3CA、MLH1 and KRAS were the core target proteins.Molecular docking results showed that breviscapine,3-arabinose glucosylquercetin,pinotriose,quercetin-3-rhamnoside,maltotriose,palagin and hydroxyisogeniposide had a good binding effect with one or more targets of TP53,PTEN,PIK3CA,MLH1 and KRAS.Conclusion:Breviscapine,3-arabinose glucosylquercetin and pinotriose are the main active components of Hedyotis Diffusa Willd Injection in the treatment of gastric cancer.Its mechanism may be related to the targets of gastric cancer TP53,PTEN,PIK3CA,MLH1 and KRAS.

关 键 词：白花蛇舌草注射液 胃癌 分子对接 UPLC-Q-Exactive-Orbitrap-MS 

分 类 号：R284[医药卫生—中药学] R735.2[医药卫生—中医学]