Abstract Molecular dynamic docking simulations for 100 pico-seconds were performed for all the possible alignments of Celiprolol in complex with β-cyclodextrin “Celiprolol-β-CD” complexes on the level of molecular mechanics and calculations of interaction energies were performed. The computational calculations for the inclusion complexes of the S- and R-β-CD rationalized the reasons for the different migration times between the Celiprolol enantiomers. These calculations allowed determining the mode of binding of Celiprolol enantiomers to β-CD and explaining the stereoselectivity enantioselectivity. (S) isomer forms complex with β -CD that different from the corresponding (R) isomer, as judged from the binding energy difference in interaction energy; Molecular modeling calculations suggested that the total chiral selectivity action by β-CD favors the (R) Celiprolol enantiomer.
Keywords Enantioselective separation; Celiprolol-β-CD complexes, Molecular dynamics.