基于网络药理学和分子对接技术的薄荷主要功效分析

Main efficacy analysis of peppermint based on network pharmacology and molecular docking technology

利用TCMSP数据库筛选薄荷的成分与靶点,通过String数据库构建蛋白质相互作用网络;使用Sybyl-X 2.0软件进行分子对接验证,在David数据库中进行富集分析;使用Cytoscape 3.9.1软件制作所需网络图,从CTD网站中获取核心靶点的相关疾病进行分析,研究薄荷的主要功效.共筛选出10种有效成分和102个潜在靶点,由其中的10个核心靶点获取317种疾病,它们主要集中在心脏相关疾病、糖尿病、高血压、肝肾相关疾病、淋巴瘤等.由富集分析可知,薄荷具有对细胞凋亡过程的负调控、老化、对药物的反应等生物过程,主要作用于细胞的大分子复合物、核质、细胞周期蛋白依赖性蛋白激酶全酶复合物等位置,能够产生相同蛋白质结合、酶结合、蛋白磷酸酶2A的结合等功能.研究表明,薄荷主要涉及癌症相关通路、脂质和动脉粥样硬化通路、PI3K-Akt信号通路等,其活性成分主要作用于BCL2、BAK1、TP53等核心靶点,从而发挥出抗癌、抗动脉粥样硬化、抗糖尿病等功效.

The main effects of peppermint were studied by means of network pharmacology and molecular docking technology.The components and targets of peppermint were selected using TCMSP database,the protein interaction network was constructed using String database,the molecular interaction was verified using Sybyl-X 2.0 software,the enrichment analysis was carried out in David database,and the required network diagram was made using Cytoscape 3.9.1 software.Diseases associated with core targets were obtained from the CTD website for analysis.A total of 10 active ingredients and 102 potential targets were screened,including 10 core targets.317 diseases were obtained from the core targets,mainly concentrated in heart-related diseases,diabetes,hypertension,liver and kidney related diseases,lymphoma and so on.The enrichment analysis showed that peppermint could negatively regulate the process of apoptosis,aging,response to drugs and other biological processes.It acted on macromolecular complex,nucleocytoplasm,cyclin-dependent protein kinase holoenzyme complex and other positions of cells,and could produce the identical protein binding,enzyme binding,protein phosphatase 2A binding and so on.Peppermint was mainly involved in cancer-related pathway,lipid and atherosclerosis pathway,PI3K-Akt signaling pathway,etc.The active components of peppermint mainly acted on core targets such as BCL2,BAK1,TP53,and play anti-cancer,anti-atherosclerosis,anti-diabetes and other effects.