文献类型：期刊文献

中文题名：紫杉烷类药物与mPEG-PDLLA-Lys(Fmoc)胶束的分子动力学优化及递送机制

英文题名：Molecular dynamics optimization and mechanistic of taxane drug-delivery by mPEG-PDLLA-Lys(Fmoc)micelles

作者：李冉[1];胡艳芬[2];车文辰[2];杨思思[2];滕鑫[2]

机构：[1]华东理工大学生物工程学院,上海200237;[2]华东理工大学材料科学与工程学院,上海200237

年份：2026

卷号：54

期号：5

起止页码：76

中文期刊名：化学工程

外文期刊名：Chemical Engineering(China)

收录：;北大核心:【北大核心2023】；

基金：上海市基础研究计划自然科学基金资助项目(25ZR1401086)。

语种：中文

中文关键词：辅料;共聚物胶束;分子动力学模拟;药物递送系统

外文关键词：excipient;copolymer micelles;molecular dynamics simulation;drug-delivery system

摘要：为探究紫杉烷类药物在纳米胶束载体中的封装与稳定机制,开创性地运用分子动力学模拟,深度剖析紫杉醇、多西他赛与mPEG-PDLLA-Lys(Fmoc)[甲氧基聚乙二醇-聚丙交酯-赖氨酸(9-芴甲氧羰基)]共聚物纳米胶束在水溶液中的相互作用。详细介绍模拟所使用的软件YASARA、力场及参数设置,并全面解析模拟成果。结果表明:药物主要分布于胶束的疏水核心,其封装过程主要受疏水相互作用驱动;同时,分子间相互作用力(包括疏水作用、氢键及静电作用)共同稳定了胶束结构。当mPEG链段的聚合度m=45且PDLLA链段的聚合度m_(P)=10时,胶束稳定性最佳,其径向分布函数、均方根偏差及氢键稳定性分析均证实了这一结论。在这一条件下,胶束粒径分布集中、形态规则、药物负载量高且释放稳定,体系能量处于有利状态。
Molecular dynamics simulations were performed to investigate the interactions between paclitaxel,docetaxel and mPEG-PDLLA-Lys(Fmoc)polymeric micelles in aqueous solution.Simulations were conducted using YASARA with AMBER force field,and analyses of radial distribution functions,rootmeansquare deviations,hydrogen bonds and system energy were applied.The results show that the drug molecules localize in the hydrophobic core of the micelles and that hydrophobic interactions drive encapsulation.Hydrogen bonding and electrostatic interactions further stabilize the micelle structure.When mPEG segment has a degree of polymerization of 45 and the PDLLA segment has a degree of 10.The micelles stability is the best,and its radial distribution function,root mean square deviation and hydrogen bond stability analysis all confirms this conclusion.Under the specified polymerization degrees,micelles exhibit optimal stability,as evidenced by narrow size distributions,uniform morphology,high drug loading and controlled release profiles,system energy remains favorable.