Molecular dynamics simulations of duodenal self assembly in the presence of different fatty acids

A comprehensive understanding of dietary mixed micelle formation in the presence of lipid digestion products is crucial for an effective design of nutraceutical delivery systems. This study aimed to investigate the duodenal self-assembly of bile lipids and fatty acids (FA) with different characteristics via coarse-grained molecular dynamics (MD) simulations. The results show that increase in FA chain length and unsaturation degree lead to micelles with lower/higher fractions of FAs/bile salts (BS), lower core and surface packing densities, decreased ordering of lipid tails, thus more fluid internal structures. Our findings provide molecular insight into the instability of intestinal colloidal structures composed of long unsaturated FAs. We show the correlation between FA unsaturation degree and lipid packing density is a significant factor in determining the intermicellar BS concentrations. Overall, this study advances the knowledge in the field by establishing a more integral relationship between the FA characteristics and micelle structural properties over a wider range of FA types through MD simulations.