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Molecular modeling was performed to comprehend the chiral recognition of a-methoxy-a-trifluoromethylphenylacetic acid (MTPA) enantiomers by cyclomaltoheptaose (β-cyclodextrin, β-CD) and 6-amino-6-deoxycyclomaltoheptaose (am-β-CD). Monte Carlo (MC) docking coupled to constant temperature molecular dynamics (MD) simulations was applied to the investigation for the α-methoxy-α-trifluoromethylphenylacetic acid complexation with two different CDs in terms of the relative distribution of the interaction energies. The calculated results are finely correlated with the experimental observations in chiral recognition thermodynamics. Aim-β-CD as a host showed the superior enantio-discrimination ability to the native β-CD where the amino group of am-β-CD was critically involved in enhancing the ability of chiral discrimination via the Coulombic interaction with MTPA.

bulletin of the korean chemical society

Molecular Modeling of Enantio-discrimination of α-Methoxy-α-trifluoromethylphenylacetic Acid (MTPA) by Cyclomaltoheptaose (β-Cyclodextrin) and 6-Amino-6-deoxy-cyclomaltoheptaose