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

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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.

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