基于网络药理学与分子对接探讨二冬汤的典型药效成分及其作用机制  

Investigation on the typical medicinal components and their functional mechanisms for Erdong Decoction based on network pharmacology and molecular docking

作　　者：欧阳小健 陈班 于婷 王宗权 周毅生 曹晖[3] OUYANG Xiaojian;CHEN Ban;YU Ting;WANG Zongquan;ZHOU Yisheng;CAO Hui(Increase Pharm(Hengqin)Institute Co.,Ltd.,Guangdong,Zhuhai 519031,China;School of Biological Engineering and Food,Hubei University of Technology,Hubei,Wuhan 430068,China;College of Pharmacy,Jinan University,Guangdong,Guangzhou 510660,China)

机构地区：[1]盈科瑞(横琴)药物研究院有限公司,广东珠海519031 [2]湖北工业大学生物工程与食品学院,湖北武汉430068 [3]暨南大学药学院,广东广州510660

出　　处：《中国医药科学》2024年第11期4-8,共5页China Medicine And Pharmacy

基　　金：国家自然科学基金项目(82304707)。

摘　　要：目的基于“文献计量-网络药理学-分子对接”模式探讨二冬汤的典型药效成分及其作用机制。方法通过文献计量学分析二冬汤的临床主治病症,并对其化学成分进行搜集汇总。根据相关实验报道初步筛选潜在药效成分。使用Cytoscape软件构建二冬汤“成分-靶点-通路”网络图,探讨与二冬汤临床主治病症密切相关的典型药效成分,将典型药效成分与核心靶点进行分子对接。结果二冬汤的典型药效成分包括千层纸苷A、黄芩素和荷叶碱等化合物,它们通过与蛋白激酶B1、表皮生长因子受体和类固醇受体共激活因子等核心靶点的相互作用,调控神经活性配体-受体相互作用、钙信号和磷脂酰肌醇3-激酶/蛋白激酶B等信号通路进而治疗糖尿病。结论“文献计量-网络药理学-分子对接”模式有效揭示了二冬汤治疗糖尿病的“多组分、多靶点、多途径”特点。Objective To investigate the typical medicinal components and their functional mechanisms for Erdong Decoction based on the model of"bibliometrics-network pharmacology-molecular docking".Methods The clinical indications of Erdong Decoction were analyzed by bibliometrics,and its chemical components were collected and summarized.According to the related experimental reports,the potential medicinal components were preliminarily screened.The"component-target-pathway"network diagram of Erdong Decoction was constructed using Cytoscape software,and the typical medicinal components closely related to the clinical indications were investigated for the further molecular docking analysis with the core targets.Results The typical medicinal components of Erdong Decoction included baicalein 7-O-glucoside,baicalein,and nuciferine,etc.,which could regulate the neuroactive ligand-receptor interaction,calcium signal and phosphatidylinositol 3-kinase/protein kinase B and other signal pathways to treat diabetes through the interaction with core targets such as protein kinase B1,epidermal growth factor receptor and steroid receptor coactivator,etc.Conclusion The model of"bibliometrics-network pharmacology-molecular docking"effectively reveals the characteristics of"multi-components,multi-targets and multi-pathways"of Erdong Decoction in treating diabetes.

关 键 词：二冬汤 文献计量学 网络药理学 分子对接 

分 类 号：R285[医药卫生—中药学]