基于网络药理学、分子对接和分子动力学模拟技术探讨藤梨根-虎杖治疗胃癌作用机制  

Based on network pharmacology,molecular docking and molecular dynamics simulation techniques to explore the mechanism of the treatment of gastric cancer by Actinidia chinensis Root-Polygonum cuspidatum

作　　者：杨鹏 刘鹏 YANG Peng;LIU Peng(Pharmacy Intravenous Admixture Services Center,Ganzhou People's Hospital,Jiangxi Province,Ganzhou341000,China;Department of Pharmacy,Ganzhou People's Hospital,Jiangxi Province,Ganzhou341000,China)

机构地区：[1]江西省赣州市人民医院静配中心,江西赣州341000 [2]江西省赣州市人民医院药剂科,江西赣州341000

出　　处：《中国当代医药》2025年第10期8-13,共6页China Modern Medicine

基　　金：江西省卫生健康委科技计划项目(SKJP220228408)。

摘　　要：目的基于网络药理学、分子对接和动力学模拟技术研究藤梨根-虎杖治疗胃癌作用机制。方法从HERB数据库获取藤梨根和虎杖的化学成分并预测靶点,从GEO数据库筛选出差异表达基因(DEGs),通过加权基因共表达网络鉴定发病模块基因,取三者交集获交互靶点。GEPIA2.0分析关键靶点与胃癌预后相关性。最后分子对接和动力学模拟评估核心化合物与靶点结合情况。结果共筛选出77个靶点,蛋白质相互作用(PPI)网络分析筛选出11个核心靶点,其中PTGS2、SERPINE1和PDGFRB与胃癌预后显著相关。分子对接和动力学模拟验证了Licarin b、Luteolin、Polydatin与PTGS2结合稳定。结论藤梨根-虎杖可能经上述化合物靶向PTGS2治疗胃癌,机制涉及多靶点、多途径调控。Objective To study the mechanism of the treatment of gastric cancer by Actinidia chinensis Root-Polygonum cuspidatum based on network pharmacology,molecular docking and dynamic simulation techniques.Methods The chemical constituents of the Actinidia chinensis Root-Polygonum cuspidatum were obtained from HERB database and the target was predicted.Differentially expressed genes(DEGs)were screened from GEO database.The pathogenetic modules were identified by weighted gene co-expression network.GEPIA2.0 analyzed the correlation between key targets and prognosis of gastric cancer.Finally,molecular docking and kinetic simulation were performed to evaluate the binding of the core compound to the target.Results A total of 77 targets were identified and 11 core targets were identified by protein-protein interaction(PPI)network analysis.Among them,PTGS2,SERPINE1 and PDGFRB were significantly correlated with the prognosis of gastric cancer.Molecular docking and kinetic simulation demonstrated the stability of Licarin b,Luteolin,Polydatin binding to PTGS2.Conclusion Actinidia chinensis Root-Polygonum cuspidatum may treat gastric cancer by targeting PTGS2 through the aforementioned compounds,involving multi-target and multi-pathway regulation mechanisms.

关 键 词：胃癌 网络药理学 分子对接 分子动力学 藤梨根 虎杖 

分 类 号：R735.2[医药卫生—肿瘤]