分子动力学模拟在椎间盘退变机制研究及 干预中的应用进展
Progress in the Application of Molecular Dynamics Simulation in the Mechanism Research and Intervention of Intervertebral Disc Degeneration
DOI: 10.12677/acm.2026.1662429, PDF,    科研立项经费支持
作者: 李 琛, 高 曦*：黑龙江中医药大学附属第一医院骨伤四科，黑龙江 哈尔滨；马佳鑫, 谢 希, 杨 阳：黑龙江中医药大学研究生院，黑龙江 哈尔滨
关键词: 分子动力学模拟；椎间盘退变；病理机制；分子靶点；Molecular Dynamics Simulation； Intervertebral Disc Degeneration； Pathological Mechanism； Molecular Target
摘要: 椎间盘退变(Intervertebral Disc Degeneration, IVDD)是一种以髓核细胞功能衰竭、细胞外基质降解、椎间盘结构破坏为核心特征的退行性疾病，是下腰痛的首要病理基础，其发生发展涉及细胞代谢紊乱、炎症反应、机械损伤等多因素、多环节的协同作用，机制复杂且尚未完全阐明。分子动力学模拟(Molecular Dynamics Simulation, MDS)作为一种基于经典牛顿力学的原子水平动态研究技术，可在生理微环境下模拟生物分子(如蛋白、核酸、小分子化合物)的动态运动过程，精准解析分子间的相互作用模式、构象变化及稳定性，为IVDD的病理机制研究、潜在靶点挖掘及干预药物研发提供了全新的技术支撑。本文结合近年来相关研究进展，系统综述IVDD的核心病理机制、分子动力学模拟的技术原理，重点阐述其在IVDD相关分子机制解析、靶点验证及干预药物筛选中的应用，分析当前研究存在的局限性，并展望未来研究方向，为IVDD的机制深入研究及临床精准干预提供理论参考与技术思路。
Abstract: Intervertebral Disc Degeneration (IVDD) is a degenerative disease characterized by nucleus pulposus cell dysfunction, extracellular matrix degradation, and intervertebral disc structure destruction. It is the primary pathological basis of low back pain, and its occurrence and development involve the synergistic effect of multiple factors and links, such as cellular metabolic disorders, inflammatory responses, and mechanical damage, with complex and not yet fully clarified mechanisms. Molecular Dynamics Simulation (MDS), as an atomic-level dynamic research technology based on classical Newtonian mechanics, can simulate the dynamic movement process of biomolecules (such as proteins, nucleic acids, and small-molecule compounds) in a physiological microenvironment, accurately analyze the intermolecular interaction modes, conformational changes, and stability, and provide a new technical support for the research on the pathological mechanism of IVDD, the excavation of potential targets, and the development of intervention drugs. Combining the relevant research progress in recent years, this paper systematically reviews the core pathological mechanisms of IVDD and the technical principles of molecular dynamics simulation, focuses on elaborating its application in the analysis of IVDD-related molecular mechanisms, target verification, and screening of intervention drugs, analyzes the limitations of current research, and looks forward to the future research directions, so as to provide theoretical reference and technical ideas for the in-depth study of IVDD mechanisms and clinical precise intervention.
文章引用：李琛, 马佳鑫, 谢希, 杨阳, 高曦. 分子动力学模拟在椎间盘退变机制研究及 干预中的应用进展[J]. 临床医学进展, 2026, 16(6): 2096-2104. https://doi.org/10.12677/acm.2026.1662429

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