Dissipative particle dynamics method for numerical simulation of distributing state of lutein molecules in modified starch microcapsules / 中国药学杂志

ABSTRACT

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 module was used to simulate lutein distribution in the microcapsules. SEM was used to investigate the structure of the microcapsules. RESULTS: 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.