Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison.

ABSTRACT: Theoretical predictions of the solubilizing capacity of micelles and vesicles present in intestinal fluid are important for the development of new delivery techniques and bioavailability improvement. A balance between accuracy and computational cost is a key factor for an extensive study of numerous compounds in diverse environments. In this study, we aimed to determine an optimal molecular dynamics (MD) protocol to evaluate small-molecule interactions with micelles composed of bile salts and phospholipids. MD simulations were used to produce free energy profiles for three drug molecules (danazol, probucol, and prednisolone) and one surfactant molecule (sodium caprate) as a function of the distance from the colloid center of mass. To address the challenges associated with such tasks, we co

SUBMITTER: Kabedev A 

PROVIDER: S-EPMC10725378 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature