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The structural aspects for the complexation of (+)-catechin (CA) and (−)-epicatechin (EC) (an enantiomer) to β-cyclodextrins (CDs) were explored by using a semi-empirical PM3 method. In the β-CD/CA inclusion complex, the orientation in which the aromatic A-ring of CA projects onto the 2-OH/3-OH face of β-CD, and the B-ring projects from the 6-OH face is preferred in the binding energy (BE). In contrast,...
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