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

摘要

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.