耗散动力学方法(DPD)模拟叶黄素分子在变性淀粉微囊中的分布状态

Dissipative Particle Dynamics Method for Numerical Simulation of Distributing state of Lutein Molecules in Modified Starch Microcapsules

目的利用耗散动力学方法(DPD)模拟叶黄素分子在变性淀粉中分布。方法利用Materials Studio 4.0软件中自带的Visualizer模块,构建叶黄素与变性淀粉3D模型。利用Discover和Amorphous Cell两个模块计算溶解度参数。利用模块模拟微囊中叶黄素分布状态。结果该模拟结果显示了变性淀粉包合叶黄素分子的聚集形态和各珠子运动能力。利用模拟结果,通过实验确定了变性淀粉与叶黄素投料比例为100∶40,利用喷雾干燥法制备叶黄素微囊。微囊产率为47.63%,微囊效率为85.79%。用电镜扫描(SEM)考察了微囊的结构,粒径约为70μm。结论耗散动力学仿真模拟可以很好的呈现微囊中药物的分布状态以及预测投料比例。

OBJECTIVE To simulate the distribution state of lutein molecules in modified starch by dissipative particle dynamics method. METHODS Materials Studio 4. 0 Software was used with Visualizer Module to build 3D models of lutein and modified starch. The Discover and Amorphous Cell modules were used to calculate the solubility parameter. Dissipative particle dynamics mod- ule was used to simulate lutcin distribution in the microcapsules. SEM was used to investigate the structure of the microcapsules. RE- SULTS Dissipative particle dynamics simulations showed the aggregation morphology of modified starch inclusion of lutein molecules and the bead movement ability. Dissipative particle dynamics numerical simulation was verified by in vitro experiments, and the results were satisfactory. The feeding ratio of modified starch and lutein was 100： 40. The microcapsules production rate was 47.63% , and the microcapsulation efficiency was 85.79%. The particle size of the microcapsules was 70 μm. CONCLUSION Dissipative particle Dynamics simulation can show the distribution of drugs in microcapsules very well and can be used to predict the feeding ratio.