QSAR study of inclusion complexes of heterocyclic compounds with β-cyclodextrin

A QSAR study of the complexation of a series of unsubstituted heterocyclic compounds with β-cyclodextrin is reported. A training set of compounds was selected among eighteen commercially available heterocycles by a multivariate statistical design. The measured stability constants of the complexes were modelled as a function of the heterocycle structure by Partial Least Squares (PLS) method and the model developed used to predict the stability constants of other compounds of the series. Separate models for heterocyclic compounds containing nitrogen, alone or with a second heteroatom, and for compounds with oxygen or sulfur in the ring, are needed in order to have a satisfactory predictive ability.