Diastereomeric β-cyclodextrin complexes with cizolirtine and its carbinol.: A molecular dynamics study

The enantiodifferentiation observed in the complexation of cizolirtine and its parent carbinol with beta-cyclodextrin is due to differences in the average structure of each diastereomeric complex, as deduced from molecular dynamics simulations. Bimodal complexation is possible for all these molecules; both computations and experiments indicate the inclusion of the phenyl group. Two distinct inclusion orientations of this group were considered; although the preferred orientation was determined, the other one may contribute to the final average structure depending on the enantiomeric guest molecule.