Abstract

This project used molecular dynamics (MD) simulations to investigate the intermolecular interactions between two b-blocker drugs and a chiral molecular micelle.  The molecular micelle contained twenty covalently bound surfactant monomers. Each monomer was composed of a hydrophobic hydrocarbon chain and a dipeptide headgroup.  The chiral molecular micelles studied are used as stationary phases in chiral separations.  The b-blocker drugs investigated were atenolol and propranolol. For both b-blockers, (R) or (S) enantiomers were docked into one of five molecular micelle binding pockets.  Fifteen nanosecond MD simulations were then carried out.  This poster will present analyses of the b-blocker:micelle binding energies, the b-blocker solvent accessible surface areas, and intermolecular hydrogen bonds formed between the b-blockers and the micelles. Structures of the molecular micelle:b-blocker intermolecular complexes will also be shown.