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

J. Redondo, P. Bonnet, J. Frigola, I. Beà, A. Torrens, C. Jaime

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Resum

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.
Idioma originalAnglès
Pàgines (de-a)33-39
RevistaSupramolecular Chemistry
Volum14
Número1
DOIs
Estat de la publicacióPublicada - 1 de febr. 2002

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