Molecular modeling of β-cyclodextrin inclusion complexes with pharmaceutical compounds

Ten molecularly diverse compounds, selected on the basis of the standard free energy of complexation with β-cyclodextrin, have been used as training set of molecular docking experiments. After the conformational search of each compound the Molecular Interaction Evaluation (MOLINE) program has been adopted to generate the inclusion geometries. The recognition process has been thermodynamically evaluated by the computational method, theoretical and experimental free energies of complexation have been compared obtaining an high correlation (r > 0.9). A statistical and graphical analysis of the binding inclusion geometries completed the work.