决明子治疗年龄相关性黄斑变性作用机制的网络药理学分析与分子对接预测  

Network Pharmacological Analysis and Molecular Docking Prediction of the Mechanism of Action of Cassiae Semen for Age-Related Macular Degeneration

作　　者：任铭心 张士伟 陈殿宜 梁宇[1] 王剑锋[2] REN Mingxin;ZHANG Shiwei;CHEN Dianyi;LIANG Yu;WANG Jianfeng(Bengbu Medical College)

机构地区：[1]蚌埠医学院,安徽蚌埠233000 [2]蚌埠医学院第一附属医院眼科

出　　处：《长治医学院学报》2023年第6期401-407,共7页Journal of Changzhi Medical College

基　　金：安徽高校自然科学研究重点项目(KJ2021A0718);安徽省大学生创新创业训练计划项目基金(No.S202110367033);蚌埠医学院大学生创新创业训练计划项目基金(No.bydc2021016)。

摘　　要：目的:对决明子治疗年龄相关性黄斑变性作用机制进行网络药理学分析与分子对接预测。方法:运用中医药系统药理学数据库及分析平台(TCMPS)数据库检索所需决明子有效药物成分,SwissTargetPrediction数据库获取其相关基因靶点。在DisGeNET数据库与GeneCards数据库中以关键字“Age-related macular degeneration”检索获得疾病相关基因。所有基因靶点在绘制Venn图筛选后,导入Cytoscape 3.8.0软件中构建决明子-化学活性成分-靶点可视化网络图谱。在STRING平台绘制蛋白质相互作用可视化网络,从DAVID在线数据库中获得GO生物功能富集分析与KEGG通路富集分析结果。计算机模拟关键蛋白靶点和药物成分的分子对接。结果:共检索到大黄酸、决明素等决明子有效活性成分9个,对应基因靶点208个,年龄相关性黄斑变性基因靶点1977个,两者交集基因靶点75个;GO生物功能与KEGG通路富集分析分别得到518个条目与146条通路。结论:决明子可通过影响PI3K-Akt信号通路、脂质与动脉粥样硬化等通路作用于TP53、TNF、MYC等靶点治疗年龄相关性黄斑变性;其治疗作用可能是多靶点、多通路且由其中多种成分介导的。Objective:To perform a network pharmacological analysis and molecular docking prediction on the mechanism of action of Cassiae Semen in the treatment of age-related macular degeneration.Methods:The TCMPS database was searched for the required active pharmaceutical ingredients of Cassiae Semen,and the SwissTargetPrediction database was searched for the relevant gene targets.The disease-related genes were obtained by searching the DisGeNET database and GeneCards database with the keyword"Age-related macular degeneration".All gene targets were screened in Venn diagrams and imported into Cytoscape 3.8.0 software to construct cassia-chemical active ingredient-target visualization network maps.Protein interaction visualization networks were mapped in STRING platform and GO biofunctional enrichment analysis and KEGG pathway enrichment analysis results were obtained in DAVID online database.Computer simulations of molecular docking of key protein targets and drug components were performed.RESULTS:A total of 9 active ingredients of Cassiae Semen such as rhein and Obtusin were retrieved,corresponding to 208 gene targets,1977 AMD gene targets,and 75 intersecting gene targets between them.GO biofunctional and KEGG pathway enrichment analyses yielded 518 entries and 146 pathways,respectively.Conclusion:Cassia can act on TP53,TNF,MYC and other targets by affecting the PI3K-Akt signaling pathway,lipid and atherosclerosis pathways to treat age-related macular degeneration.The therapeutic effects may be multi-target and multi-pathway and mediated by multiple components of them.

关 键 词：年龄相关性黄斑变性 决明子 网络药理学 生物信息学 分子对接 

分 类 号：R285[医药卫生—中药学]