The enantiodifferentiation observed in the complexation of cizolirtine and its parent carbinol with β-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.
|Publication status||Published - 1 Feb 2002|
- Molecular dynamics and MM/PBSA
Redondo, J., Bonnet, P., Frigola, J., Beà, I., Torrens, A., & Jaime, C. (2002). Diastereomeric β-cyclodextrin complexes with cizolirtine and its carbinol. A molecular dynamics study. Supramolecular Chemistry, 14(1), 33-39. https://doi.org/10.1080/10610270290006637