Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization

• DOI: 10.1021/acs.molpharmaceut.0c00588
• Publication Date: 2020-08-03T16:25:41Z
• Authors: Albin Parrow; Per Larsson; Patrick Augustijns; Christel A. S. Be...
• Keywords: Dissipative particle dynamics

Efficient delivery of oral drugs is dependent on their solubility in human intestinal fluid, a complex and dynamic fluid that contains colloidal structures composed small molecules. These solubilize poorly water-soluble compounds, increasing apparent solubility, possibly bioavailability. In this study, we conducted coarse-grained molecular dynamics simulations with data from duodenal samples previously acquired five healthy volunteers. these simulations, observed the self-assembly mixed micelles bile salts, phospholipids, free fatty acids. The were ellipsoids size range 4–7 nm. Next, investigated micelle affinities three model drugs. our simulation showed same trend as literature values for enhancement fluids. This type useful studies events interactions taking place fluid.