Dissipative Particle Dynamics Studies on Microstructure of pH-Sensitive Micelles for Sustained Drug Delivery
Dissipative Particle Dynamics Studies on Microstructure of pH-Sensitive Micelles for Sustained Drug Delivery
复制标题
用于持续药物输送的 pH 敏感胶束微观结构的耗散粒子动力学研究
DOI：
10.1021/ma101132n
复制
发表时间：
2010-09-28
期刊：
影响因子：
5.5
通讯作者：
Qian, Yu
中科院分区：
文献类型：
--
作者：
Guo, Xin Dong;Zhang, Li Juan;Qian, Yu
采用耗散粒子动力学模拟方法研究了胆固醇偶联His 10Arg 10（HR 20-Chol）自组装的阿霉素（DOX）/空白胶束在不同pH条件下的微观结构. DOX分子可以有效地包封在胶束的核心中。当pH > 6.0时，由于组氨酸残基的疏水性，胶束具有更强的DOX负载能力，与pH 6.0至pH < 6.0的胶束相比，胶束的结构趋向于从密集构象膨胀。这种结构转变可以促进DOX从胶束核心的释放。所有模拟结果与实验结果定性一致，表明DPD方法可以为药物释放系统的分析和设计提供一个强有力的工具。
Dissipative particle dynamics simulations were performed to study the microstructures of doxorubicin (DOX) loaded/blank micelles self-assembled from cholesterol conjugated His10Arg10 (HR20-Chol) at different pH conditions. DOX molecules can be efficiently encapsulated in the core of micelles. At pH > 6.0, these micelles have stronger DOX loading ability due to the hydrophobicity of histidine residues, as compared to that of pH 6.0 to pH < 6.0, the structure of micelles trends to be swelling from dense conformations. This structural transformation can facilitate the release of DOX from the core of micelles. All the simulation results are qualitatively consistent with the experimental results, demonstrating that the DPD method may provide a powerful tool in analysis and design of drug delivery systems.