Analysis of the complexation process between starch molecules and trilinolenin

Starch is a basic biomacromolecule, and an in-depth understanding of the process and mechanism of starch-lipid complexation has great significance for starch based food and pharmaceutical. In this study, molecular dynamics simulation was used to explore the complexation details between starch molecules and trilinolenin, such as complexation process, interaction forces, conformation changes and stability changes, which are difficult to be verified by using other characterization methods. The results show that, firstly, starch residues of one turn helix (8 residues) are enough to bind a trilinolenin molecule firmly. Secondly, the complex is maintained by Van der Waals and electrostatic interaction. Thirdly, the residues complexed with trilinolenin become more stable than the former or the free residues. In brief, the complexation process, interaction forces, conformation changes and stability changes of the starch-trilinolenin complex were clarified in this study. The results may create new insights for the research about the interaction of starch and lipid, then provide theoretical guidance for the research on starch based food and pharmaceutical. (C) 2020 Elsevier B.V. All rights reserved.