In chiral capillary electrophoresis, enantiomers are separated based upon their interactions with a chiral pseudostationary phase. Molecular micelles are a class of macromolecules used as pseudostationary phases in chiral capillary electrophoresis separations. This research used molecular dynamics simulations to characterize the binding pockets formed by chiral molecular micelles containing covalently bound surfactant monomers with chiral dipeptide headgroups. The molecular micelles investigated in this work contain either the same (leucine leucinate, LL and alanine alinate, AA) or different (leucine alinate, LA) amino acids in their dipeptide headgroup. These dipeptides were chosen to investigate how changes in headgroup size and polarity changed the properties of the molecular micelles’ binding pockets. Results showed that molecular micelles with bulkier headgroups, like LL, formed smaller, more hydrophobic binding pockets, while MM with smaller headgroups, like AA, formed larger, more hydrophilic binding pockets. This poster will present quantitative analyses of the binding pocket properties and the structures from MD simulations in which beta-blocker drugs were bound to the LL molecular micelle.

Identification and characterization of analyte binding sites in chiral molecular micelles

253rd National Meeting (2017)

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