PHASE-SOLUBILITY ANALYSIS AND MOLECULAR MODELING IN THE STUDY OF NAPROXEN-CYCLODEXTRIN INTERACTION.

This paper describes the use of molecular modeling techniques to get a better understanding of the mechanism of complex formation between cyclodextrins and guest molecules. Naproxen was used as model drug molecule, whereas natural cyclodextrins and beta-cyclodextrins statistically alkylated were selected as carriers. a statistically significant correlation was found between the stability constants of the complexes, experimentally determined from solubility phase experiments, and the docking energy of the interacting molecules, calculated at a minimum value of conformational energy by a suitably modified force field. The important role of water molecules in the complexation process was pointed out