ANALYSIS AND MODELING OF THE STRUCTURES OF BETA-CYCLODEXTRIN COMPLEXES

A systematic computer graphics study of all available beta-cyclodextri n crystal structures has been carried out specifically to aid in the m odelling and design of beta-cyclodextrin-drug complexes. The analyses show that the basic conformation of the molecule remains constant amon g natural, mono-substituted and partially permethylated beta-cyclodext rins, with major changes observed only in the case of full permethylat ion. In all the structures, however, there are no significant perturba tions caused by guest molecule inclusion. On the basis of these observ ations models are proposed for the structures of beta-cyclodextrin-ind omethacin complexes, the principal features of which are shown to be c onsistent with the data obtained in H-1-NMR studies.