基于网络药理学及分子对接探讨决明子对干眼的治疗机制

Research on the Mechanism of Cassia Semen on Dry Eye Based on Network Pharmacology and Molecular Docking

目的:采用网络药理学方法和分子对接技术探讨分析中药决明子治疗干眼的作用机制。方法:通过TCMSP、UniProt获得决明子有效成分、靶点,通过疾病数据库DrugBank、OMIM、GeneCards、Disgenet获得干眼的作用靶点。利用Venny 2.1.0将决明子-干眼靶点交集并绘制Venn图。使用String、Cytoscape构建蛋白互作网络图及“药物-成分-疾病-靶点”拓扑图。利用Metascape、KEGG数据库、Pathview对靶点进行GO功能、KEGG通路分析及信号通路注释、可视化处理。通过分子对接验证中药核心成分与关键作用靶点结合的可能性。结果:决明子通过14种有效成分,对TNF、TP53、ESR1、IL1B等17个干眼靶点发挥治疗作用,通过MAPK、p53等多个信号通路发挥抗炎、抗凋亡、抗氧化、激素调节等作用,进而起到治疗干眼的效果。分子对接显示成分与靶点结合性较好、构象稳定。结论:此研究体现了中药决明子治疗干眼“多成分-多靶点-多途径”的作用特点,为进一步开展决明子在眼科方面的研究提供了新的思路和依据。

Objective:To explore and analyze the mechanism of cassia seed in the treatment of dry eye by network pharmacology and molecular docking.Methods:The active ingredients and targets of Cassia seed were obtained by TCMSP and UniProt,and the targets of dry eye were obtained by DrugBank,OMIM,GeneCards and Disgenet.The intersection of cassia seeds and dry eye targets was performed using Venny 2.1.0,and the Venn diagram was drawn.String and Cytoscape were used to construct the protein interaction network map and the"drug-ingredient-disease-target"topology map.GO function,KEGG pathway analysis,signal pathway annotation and visualization processing of the targets were performed using Metascape,KEGG database and Pathview.Molecular docking was used to verify the possibility of combining the core components of traditional Chinese medicine withthe key targets.Results:Semen cassiae had therapeutic effects on 17 dry eye targets including TNF,TP53,ESR1 and IL1B through 14 active components,and had anti-inflammatory,anti-apoptotic,anti-oxidation and hormone regulation effects through MAPK,p53 and other signal pathways,and then had therapeutic effects on dry eye.Molecular docking showed that the composition had good binding and stable conformation with the target.Conclusion:This study reflects the"multi-component,multi-target,multi-approach"effect of Cassia seed in the treatment of dry eye,and provides a new idea and basis for further study of cassia seed in ophthalmology.