Molecular Modeling of Inclusion complexes

Herein the study of inclusion complex of methyl red and cyclodextrins (α, β and γ-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 β-CD is the best host among the studied CD compounds in the following order: MR-β-CD » MR-γ-CD » MR-α-CD. Keywords: inclusion complex, α, β and γ-cyclodextrins, methyl red.