Molecular Modeling of Inclusion Complexes

Herein the study of inclusion complex of methyl red and cyclodextrins (a, ß and -CDs), were investigated using molecular modeling calculation and UV-Vis spectroscopy. The molecular modeling study adopted was docking using Autodock 4.2 software and quantum mechanics calculation using Gaussian 03 software. The UV-Vis spectroscopy results were found to be comparable with the quantum mechanics calculations performed using the semiempirical method PM3. The experimental data (UV, pH, Kb) show that ß-CD is the best host among the studied CD compounds in the following order: MR-ß-CD » MR- -CD » MR-a-CD. Keywords: inclusion complex, a, ß and -cyclodextrins, methyl red.