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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Dissipative Particle Dynamics Studies of Doxorubicin-Loaded Micelles Assembled from Four-Arm Star Triblock Polymers 4AS-PCL-b-PDEAEMA-b-PPEGMA and their pH-ReLease Mechanism
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Dissipative Particle Dynamics Studies of Doxorubicin-Loaded Micelles Assembled from Four-Arm Star Triblock Polymers 4AS-PCL-b-PDEAEMA-b-PPEGMA and their pH-ReLease Mechanism

机译：由四臂星形三嵌段聚合物4AS-PCL-b-PDEAEMA-b-PPEGMA组装的阿霉素负载胶束的耗散粒子动力学研究及其pH释放机理

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Dissipative particle dynamics (DPD) simulation was applied to investigate the microstructures of the micelles self-assembled from pH-sensitive four-arm star triblock poly(ε-caprolac-tone)-b-poly(2-(diethylamino)ethyl methacrylate)-b-poly(poly-(ethylene glycol) methyl ether methacrylate) (4AS-PCL-b-PDEAE-MA-b-PPEGMA). In the optimized system, the micelles have a core- mesosphere-shell three-layer structure. The drug-loading process and its distribution at different formulations in the micelles were studied. The results show that DOX molecules distributed in the core and the interface between the core and the mesosphere, suggesting the potential encapsulation capacity of DOX molecules. More drugs were loaded in the micelles with the increase in DOX, and the size of micelles became larger. However, some openings start to generate on the PEG shell when the DOX reaches a certain concentration. By changing the pH values of the system, different morphologies of the micelles were acquired after the pH-sensitive blocks PDEAEMA were protonated, the mechanism of which was also analyzed through correlating functions. The results indicated that the sudden increase in solubility parameter of the pH-sensitive blocks and the swelling of the micelles were the key factors on the change of morphologies. Furthermore, with the decrease in pH value, the number and size of the cracks on the surface of the micelles were larger, which may have a direct effect on the drug release. In conclusion, 4AS-PCL-b-PDEAEMA-b-PPEGMA has great promising applications in delivering hydrophobic anticancer drugs for improved cancer therapy.
机译：应用耗散粒子动力学（DPD）模拟研究了pH敏感的四臂星形三嵌段聚（ε-己内酯）-b-聚（2-（二乙氨基）甲基丙烯酸乙酯）-自组装的胶束的微观结构b-聚（聚（乙二醇）甲基醚甲基丙烯酸甲酯）（4AS-PCL-b-PDEAE-MA-b-PPEGMA）。在优化的系统中，胶束具有核-中层-壳三层结构。研究了胶束中不同制剂的载药过程及其分布。结果表明，DOX分子分布在核中以及核与中层之间的界面，表明了DOX分子的潜在包封能力。随着DOX的增加，胶束中载有更多的药物，胶束的尺寸也变大。但是，当DOX达到一定浓度时，在PEG壳上开始产生一些开口。通过改变系统的pH值，在对pH敏感的嵌段PDEAEMA质子化后，获得了不同的胶束形态，并通过相关函数分析了其机理。结果表明，pH敏感区的溶解度参数突然增加和胶束膨胀是影响形貌变化的关键因素。此外，随着pH值的降低，胶束表面裂纹的数量和大小变大，这可能直接影响药物释放。总之，4AS-PCL-b-PDEAEMA-b-PPEGMA在提供疏水性抗癌药物以改善癌症治疗方面具有广阔的应用前景。

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