Study on the molecular recognition interaction of β-cyclodextrin with aminobenzoic acid isomer

The molecular recognition interaction of beta-CD with ortho-, meta-, para-aminobenzoic acid isomers was systematically investigated by using steady-state fluorescence spectrum method. The effect of pH value of medium on the inclusion process was discussed in detail. The formation constants of inclusion complexes were determined and the inclusion ability of beta-CD to aminobenzoic acid isomers was compared. The related mechanism was proposed. Meanwhile, the inclusion position was studied based on 1D, 2D NMR technique. The relative stereodiagrams of inclusion complexes were proposed by combining molecular dynamics calculation and computer simulation technique. The results obtained from molecular dynamics calculation were in accordance with the results of NMR.