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