Computational drug formulation

Lipid-based drug formulations are complex mixtures of components containing the active agent and other components such as oils, fatty acid esters and surfactant polymers. Once the formulation reaches the gastrointestinal (GI) tract, it is diluted and comes into contact with bile, digestive enzymes which can modify formulations components, and other GI tract contents. The result is a complex mixture that is difficult to study using experimental methods. Molecular dynamics (MD) simulation is a powerful computational technique to investigate the behaviour of complex mixtures on the molecular scale.

This project will use molecular dynamics simulations to investigate the structure of drug formulations and how formulations behave within the GI tract. We believe that MD simulations will become an essential tool for drug formulators in the future. Techniques Used: Molecular Dynamics and High Performance Computing.

References: 1.Warren, D. B.; King, D.; Benameur, H.; Pouton, C. W.; Chalmers, D.K. Glyceride lipid formulations: molecular dynamics modeling of phase behavior during dispersion and molecular interactions between drugs and excipients. Pharmaceutical Research 2013, . 2.King, D. T.; Warren, D. B.; Pouton, C. W.; Chalmers, D. K. Usingmolecular dynamics to study liquid phase behavior: Simulations of the ternary sodium laurate/sodium oleate/water system. Langmuir 2011, 27, 11381.