中国医药科学2025，Vol.15Issue(19)：61-65,5.DOI:10.20116/j.issn2095-0616.2025.19.13
基于网络药理学、分子对接及分子动力学模拟探讨黄芪治疗颈椎病的作用机制
Exploring the mechanism of Astragalus membranaceus in treating cervical spondylosis based on network pharmacology,molecular docking,and molecular dynamics simulation
摘要
Abstract
Objective To elucidate the therapeutic mechanisms of Astragalus membranaceus in cervical spondylosis(CS)through integrated network pharmacology,molecular docking,and molecular dynamics simulations.Methods Active ingredients of Astragalus membranaceus and their corresponding target genes were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform.Cervical spondylosis-related targets were identified through the GeneCards and Online Mendelian Inheritance in Man databases.Overlapping targets between herb components and disease were selected to construct protein-protein interaction(PPI)networks.Gene ontology(GO)functional enrichment analysis and Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis were performed using the Metascape platform.Molecular docking and dynamics simulations were validated with AutoDockTools 1.5.7.Results Quercetin,formononetin,and calycosin were identified as core components targeting key CS-associated genes(IL-1β,IL-6,ESR1,and MMP3).The GO and KEGG enrichment analysis results showed that the treatment of cervical spondylosis with Astragalus membranaceus mainly involves rheumatoid arthritis,IL-17/Th17 cell differentiation,inflammatory bowel disease,TLR/TNF/HIF-1 signaling pathway,etc.Molecular docking demonstrated strong binding affinities between MMP3 and calycosin/formononetin/quercetin,with molecular dynamics simulations confirming superior conformational stability of the MMP3-calycosin complex.Conclusion Astragalus membranaceus exerts multi-component,multi-target,and multi-pathway therapeutic effects on CS,with the MMP3-calycosin complex demonstrating exceptional structural stability as a potential key mediator.关键词
黄芪/颈椎病/网络药理学/分子对接/分子动力学模拟Key words
Astragalus membranaceus/Cervical spondylosis/Network pharmacology/Molecular docking/Molecular dynamics simulations分类
中医学引用本文复制引用
张展鸣,杨尹,梁渊耀,韩斌,李智斐..基于网络药理学、分子对接及分子动力学模拟探讨黄芪治疗颈椎病的作用机制[J].中国医药科学,2025,15(19):61-65,5.基金项目
广西自然科学基金项目(2023GXNSFAA026101). （2023GXNSFAA026101）
