基于网络药理学及分子对接研究金珍滴眼液治疗干眼作用机制  

Mechanism of Jinzhen Eye Drops in Treating Dry Eye Disease Based on Network Pharmacology and Molecular Docking

作　　者：吴改萍 余涵[1] 张向东[1] 刘海凤[1] 朱晓谦[1] 任芳芳[1] WU Gaiping;YU Han;ZHANG Xiangdong;LIU Haifeng;ZHU Xiaoqian;REN Fangfang(Department of Ophthalmology,The Third Affiliated Hospital of Xinxiang Medical University,Xinxiang Henan 453000,China)

机构地区：[1]新乡医学院第三附属医院眼科,河南商新乡453000

出　　处：《新中医》2024年第8期198-207,共10页New Chinese Medicine

摘　　要：目的:基于网络药理学及分子对接研究金珍滴眼液治疗干眼的作用机制。方法:利用中药系统药理学数据库与分析平台(TCMSP)和中药综合数据库(TCMID)筛选出金珍滴眼液的所有化学成分及作用靶点;通过人类基因数据库(GeneCards)、人类孟德尔遗传数据库(OMIM)筛选出干眼的相关靶点;使用RGUI软件绘制韦恩图,得到金珍滴眼液治疗干眼的潜在靶点,利用STRING数据库和合Cytoscape软件构建蛋白互作网络;利用RGUI软件ClusterProfiler库进行GO功能和KEGG富集分析;使用AutoDockTools和Vina软件对关键靶点和活性成分进行分子对接,使用Pymol软件绘制对接结果。结果:金珍滴眼液中共挖掘出治疗干眼的主要活性成分34种,药物和疾病共同靶点221个。治疗干眼的重要靶点涉及AKT1、TP53、HSP90AA1、丝裂原活化蛋白激酶3(MAPK3)、肿瘤坏死因子(TNF)、白细胞介素-6(IL-6)、表皮生长因子受体(EGFR)等,主要作用于PI3K-Akt信号通路、TNF信号通路、白细胞介素-17(IL-17)信号通路、MAPK信号通路、表皮生长因子受体信号通路。分子对接结果显示金珍滴眼液的主要活性成分与核心靶点间有较强的结合活性。结论:金珍滴眼液可能通过PI3K-Akt信号通路、TNF信号通路、IL-17信号通路、MAPK信号通路、表皮生长因子受体信号通路,作用于AKT1、TP53、HSP90AA1、MAPK3、TNF、IL-6、EGFR等靶点,发挥抗炎、抗氧化、抗菌、缓解眼表微环境失衡及神经感觉异常等功能,起到治疗干眼的作用。Objective:To study the mechanism of Jinzhen Eye Drops in treating dry eye disease based on network pharmacology and molecular docking.Methods:All chemical constituents and targets of action of Jinzhen Eye Drops were screened out by using Traditional Chinese Medicine Systems Pharmacology(TCMID)and Traditional Chinese Medicine Integrated Database(TCMID).Targets related to dry eye disease were screened through Human Genes(GeneCards)and Online Mendelian Inheritance in Man(OMIM).The potential targets of Jinzhen Eye Drops in treating dry eye disease were obtained by using RGUI software to draw Venn diagram;the protein-protein interaction network was constructed by using STRING database and Cytoscape software.GO function and KEGG enrichment analysis were performed via ClusterProfiler of RGUI software.AutoDockTools and Vina software were used for molecular docking of key targets and active constituents,and Pymol software was used to draw docking results.Results:A total of 34 main active constituents and 221 common targets of medicine and disease were found in Jinzhen Eye Drops.Important target genes for the treatment of dry eye disease include AKT1,TP53,HSP90AA1,mitogen-activated protein kinase 3(MAPK3),tumor necrosis factor(TNF),interleukin-6(IL-6)and epidermal growth factor receptor(EGFR).It mainly acted on PI3K-Akt,TNF,interleukin-17(IL-17),MAPK,and epidermal growth factor receptor signaling pathways.The results of molecular docking showed that the main active constituents of Jinzhen Eye Drops had strong binding activity with the core targets.Conclusion:Jinzhen Eye Drops may act on AKT1,TP53,HSP90AA1,MAPK3,TNF,IL-6,EGFR and other targets through PI3K-Akt,TNF,IL-17,MAPK,and EGFR signaling pathways,which plays the role of antiinflammatory,antioxidant,antibacterial,alleviating the imbalance of the microenvironment on the ocular surface and nerve paresthesia,and plays the role of treating dry eye disease.

关 键 词：干眼 金珍滴眼液 网络药理学 分子对接 靶点 信号通路 作用机制 

分 类 号：R771[医药卫生—眼科]