基于网络药理学和分子对接技术探讨阳和汤治疗肺结节的作用机制  

Mechanism analysis of treating pulmonary nodules with the Yanghe decoction based on network pharmacology and molecular docking technology

作　　者：尹宝婷 余建玮[2] 李陶 黄帅亮 周妮 YIN Baoting

机构地区：[1]江西中医药大学,江西南昌330004 [2]江西中医药大学附属医院,江西南昌330006

出　　处：《中医临床研究》2023年第22期1-8,共8页Clinical Journal Of Chinese Medicine

基　　金：国家自然科学基金地区项目(NO.8206150737);江西中医药大学校级研究生创新专项(JZYC22S44)。

摘　　要：目的:基于网络药理学分析方法探讨阳和汤治疗肺结节的作用靶点与通路,并利用分子对接技术进行验证,为阳和汤的基础研究提供依据,并为肺结节的新药开发提供新方向。方法:通过中药系统药理学数据库与分析平台(TCMSP)、BATMAN-TCM数据库获取阳和汤的各中药成分的主要化合物与作用靶点,利用GenCards、OMIM数据库获取肺结节治疗相关的主要靶点,利用STRING平台构建阳和汤和肺结节相互作用靶点的蛋白质-蛋白质相互作用网络,DAVID数据库进行功能和信号通路的富集分析。将上述所得交映靶点导入Cytoscape 3.8.2软件进一步挖掘其核心蛋白质,构建成分、靶点、通路之间的相互作用网络图。最后通过AutoDock Vina软件进行分子对接验证上述结果的可行性,利用PyMOL将最佳对接结果可视化处理。结果:阳和汤治疗肺结节的核心活性成分为槲皮素、山柰酚、柚皮素、美迪紫檀素、谷甾醇等;核心靶点有信号转导因子和转录激活因子3(Signal Transducer and Activator of Transcription 3,STAT3)、JUN原癌基因(Jun Proto-Oncogene,JUN)、丝氨酸/苏氨酸蛋白激酶1(Akt Serine/Threonine Kinase 1,AKT1)等;主要生物学作用通路集中在癌症相关通路、磷脂酰肌醇3激酶(Phosphatidylinositol 3-kinase,PI3K)-蛋白激酶B(Akt)信号通路等。结论:本研究初步揭示了阳和汤可以通过各成分、靶点及其通路参与肺结节相关细胞的增殖、浸润与凋亡等生物过程的调控。Objective:To explore the targets and pathways of the Yanghe decoction(阳和汤)in the treatment of lung nodules based on network pharmacological analysis method,and to verify the molecular docking technology,so as to provide a basis for the basic research of the Yanghe decoction and provide a new direction for the development of new drugs for lung nodules.Methods:The main compounds and targets of each TCM component of the Yanghe decoction were obtained from TCMSP,BATMAN-TCM databases,and the main targets related to the treatment of lung nodules were obtained from GenCards and OMIM databases.The PPI network of interaction targets between the Yanghe decoction and lung nodules was constructed using String platform.DAVID database for functional and signaling pathway enrichment analysis.Cytoscape 3.8.2 software was used to further excavate the core protein and construct the interaction network diagram among components,targets,and pathways.Finally,the feasibility of the above results was verified by molecular docking with AutoDock Vina software,and the best docking results were visualized by PyMOL.Results:The core active ingredients of the Yanghe decoction in the treatment of pulmonary nodules were quercetin,kaempferol,naringin,medi rosewood,sitosterol,etc..The core targets included STAT3,JUN,AKT1,etc..The main biological pathways are mainly cancer related pathways and PI3K-Akt signaling pathway.Conclusion:This study preliminarily revealed that Yanghe decoction can participate in the regulation of proliferation,infiltration and apoptosis of lung nodule related cells through various components,targets and pathways.

关 键 词：阳和汤 肺结节 活性成分 生物信号通路 分子对接 

分 类 号：R256.1[医药卫生—中医内科学]