EXPLOITING MOLECULAR DYNAMICS SIMULATIONS TO MODEL OLIGO- AND POLYSACCHARIDE-BASED SELECTORS IN ENANTIOSEPARATION SCIENCE

Nowadays, molecular dynamics (MD) is a widespread technique for understanding complex systems on the atomistic scale. In the last decades, MD simulations have been widely used in the fields of biomedicine, biochemistry, and pharmacology for visualizing, understanding and predicting ligand-receptor interactions [1]. Although the application of MD in enantioseparation science is still in its infancy, this technique has been also applied in a limited number of studies as theoretical complement of experimental liquid-chromatography (LC) and capillary electrophoresis (CE) chiral separations with the general purpose to visualize the complex associations and provide a molecular level understanding of structure and dynamics of both analyte and selector, retention mechanisms of analytes, interactions of analyte and selector, and solvation effects at the interfaces [2]. Liquid-phase enantioseparations are based on the adsorption/complexation phenomenon underlying retention mechanism of the enantiomers which compete with solvent molecules onto the selector surface. The overall enantioseparation process derives from consecutive single adsorption/complexation and desorption/decomplexation steps occurring over the selector surface during the advancement of the analyte along the analytical pathway. Given the dynamic feature of the enantioseparation event, MD is a suitable technique to study enantioselection at molecular level, showing how molecules move, vibrate, diffuse, and interact over time. Moreover, modelling the mobile phase is very important due to the its essential function in assisting enantioselection. In this regard, in MD solvent can be properly parametrized by treating it explicitly. In particular, explicit-solvent methods introduce solvent molecules in the virtual system by computing the interactions involving solvent atoms. In this poster presentation, the most recent results of our laboratory in modelling enantioselection promoted by cyclodextrin- and polysaccharide-based chiral selectors will be presented and discussed. [1]T. I. Adelusi, A. -Q. Kehinde et al. Molecular modelling in drug discovery. Inform. Med. Unlocked 29 (2022) 100880. [2] P. Peluso, A. Dessì, R. Dallocchio et al. Recent studies of docking and molecular dynamics simulation for liquid-phase enantioseparations. Electrophoresis 40 (2019) 1881-1896.