QSAR STUDY OF INCLUSION COMPLEXES OF HETEROCYCLIC-COMPOUNDS WITH BETA-CYCLODEXTRIN

A QSAR study of the complexation of a series of unsubstituted heterocy clic compounds with beta-cyclodextrin is reported. A training set of c ompounds was selected among eighteen commercially available heterocycl es by a multivariate statistical design. The measured stability consta nts of the complexes were modelled as a function of the heterocycle st ructure by Partial Least Squares (PLS) method and the model developed used to predict the stability constants of other compounds of the seri es. Separate models for heterocyclic compounds containing nitrogen, al one or with a second heteroatom and for compounds with oxygen or sulfu r in the ring, are needed in order to have a satisfactory predictive a bility.