Molecular modeling study of para-amino benzoic acids recognition by β-cyclodextrin

Madi Fatiha, D. E. Khatmi and L. Largate

Faculty of Science, Department of Chemistry, Guelma’s University, BP: 401, 24000, Guelma (Algeria).

ABSTRACT:

AM1 and PM3 methods were applied to investigate equilibrium geometries of inclusion complexes formed between β-CD and neutral, anionic and cationic species of PABA (Para-amino benzoic acid). B-CD can bind this three species (two possible orientations A or B) with negative binding energy, were the preference between A and B orientation of each PABA species is due to H-bond interaction. Finally, the HOMO and LUMO energies of each complexes were calculated and compared.

KEYWORDS:

PABA; Cyclodextrin; inclusion complex; PM3; AM1; B3LYP/6-31G

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Copy the following to cite this article: Fatiha M, Khatmi D. E, Largate L. Molecular modeling study of para-amino benzoic acids recognition by β-cyclodextrin. Orient J Chem 2008;24(3).

Copy the following to cite this URL: Fatiha M, Khatmi D. E, Largate L. Molecular modeling study of para-amino benzoic acids recognition by β-cyclodextrin. Available from: http://www.orientjchem.org/?p=11294