Molecular Modeling of Inclusion Complexes

ISBN-13: 9783659385223 / Angielski / Miękka / 2013 / 84 str.

Hosouna Boubaker;Adnan Rohana

Opis

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.

O autorze

BOUBAKER MIFTAH MOHAMMED ALI HOSOUNA, MSc: A mix mode student in chemical instrumentation, research area in Physical chemistry, at University Science Malaysia. He had considerable experience of computational chemistry and molecular modelling science. He got on the third order in evaluation of university of Sebha in Libya in 2006.