Interaction of Bile Salts With Lipid Bilayers: An Atomistic Molecular Dynamics Study.

ABSTRACT: Bile salts (BS) are biosurfactants crucial for emulsification and intestinal absorption of cholesterol and other hydrophobic compounds such as vitamins and fatty acids. Interaction of BS with lipid bilayers is important for understanding their effects on membranes properties. The latter have relevance in passive diffusion processes through intestinal epithelium such as reabsorption of BS, as well as their degree of toxicity to intestinal flora and their potential applications in drug delivery. In this work, we used molecular dynamics simulations to address at the atomic scale the interactions of cholate, deoxycholate, and chenodeoxycholate, as well as their glycine conjugates with POPC bilayers. In this set of BS, variation of three structural aspects was addressed, namely conjugation with

SUBMITTER: Neves MC 

PROVIDER: S-EPMC6465969 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature