基于网络药理学及分子对接探究“黄芩-黄连”药对治疗脱髓鞘性视神经炎的机制  

Exploring the mechanism of "Huangqin-Huanglian" herb pair for the treatment of demyelinating optic neuritis based on network pharmacology and molecular docking

作　　者：高腾辉 谢一方 郭皓雪 刘美宋 曾洁萍[1,2] Gao Tenghui;Xie Yifang;Guo Haocue;Liu Meisong;Zeng Jieping(Chengdu University of TCM,Chengdu,Sichuan,610075;Hospital of Chengdu University of TCM,Chengdu,Sichuan,610072;Key Laboratory of Sichuan Province Ophthalmopathy Prevention&Cure and Visual Function Protection With TCM,Chengdu,Sichuan,611137)

机构地区：[1]成都中医药大学,四川成都610075 [2]成都中医药大学附属医院,四川成都610072 [3]中医药眼病防治与视功能保护四川省重点实验室,四川成都611137

出　　处：《中医眼耳鼻喉杂志》2025年第2期80-86,共7页Journal of Chinese Ophthalmology and Otorhinolaryngology

摘　　要：目的使用网络药理学和分子对接探讨“黄芩-黄连”治疗视神经炎的机制。方法利用TCMSP和Swiss Target Predicton数据库筛选中药成分及对应的靶点;应用GeneCards、OMIM、DrugBank数据库筛选视神经炎靶基因;使用Venny2.1.0绘制韦恩图得到交集靶点;使用Cytoscape3.10.0构建药物成分疾病网络,利用STRING数据库构建蛋白互作网络;通过Metascape数据库和微生信进行GO和KEGG分析;采用CB-DOCK2在线工具进行分子对接。结果获得中药成分47个、对应靶点591个,视神经炎靶点2402个,交集靶点132个,核心靶点22个。GO分析显示有457条生物学过程、66条细胞组分、155条分子功能。KEGG分析得到107条通路,其中NF-B、PI3K-Akt、Ca2+信号通路可能是主要途径。分子对接显示核心靶点与关键成分结合紧密稳定性强。结论“黄芩-黄连”药对可能通过NF-cB、PI3K-Akt、Ca^(2+)等信号通路,作用于GAPDH、TNF、BCL2、STAT3、PTGS2等靶点起到治疗视神经炎的作用。Objective To investigate the mechanism of the"Huangqin-Huanglian"in treating optic neuritis by em-ploying the approaches of network pharmacology and molecular docking.Methods Screening of active ingredients and targets of Chinese medicines using Traditional Chinese Medicine Systems Pharmacology(TCMSP)and SwissTargetPredicton database.Application of GeneCards,OMIM and DrugBank database to screen disease-related targets.Employing the Venny 2.1.O to generate a diagram,which helps pinpoint the therapeutic targets of herbal pairs for disease intervention.Leveraging the Cytoscape 3.10.O to forge a network chart linking herbal medicines,their constituents,and the disease.Employ the STRING database to forge a protein interaction network chart.GO analysis and KEGG analysis of intersecting targets by Metascape database and WeiShengXin tools.The CB-DOCK2 online tool was used for molecular docking studies of key components with core targets.Results A total of 47 active ingredients and 591 related targets were unearthed from the Chinese medicine pairs,and 2,402 disease targets of optic neuritis were screened,with 132 intersecting targets and 22 core targets obtained.GO results showed 457 biological processes,66 cellular components,and 155 molecular functions.KEGG analysis yielded 107 pathways,of which NF-sB,PI3K-Akt and Ca2+route,might be the main routes.Molecular Docking Shows Better Binding Activity of Core Targets and Key Drug Ingredients.Conclusion The "Huangqin-Huanglian"herb pair may exert therapeutic effects on optic neuritis by acting on targets such as GAPDH,TNF,BCL2,STAT3 and PTGS2 through signaling pathways encompassing the NF-B,PI3K-Akt and Ca^(2+) signaling route,thereby playing roles in anti-inflammation,anti-apoptosis,and neuroprotection.

关 键 词：“黄芩-黄连”药对 视神经炎 网络药理学 分子对接 

分 类 号：R77[医药卫生—眼科]