Abstract
Abstract The conformational free energies of 2-amino-2-deoxy (hydrochloride) and 2-acetamido-d-deoxy derivatives of d-glucose, d-galactose, and d-mannose were calculated by using the empirical potential functions. The most stable conformations of these amino sugars were obtained for α- and β-anomers in the Cl and 1C chair forms through the procedure of searching for the energy minimum. The results of the energy calculations indicate that the increased anomeric effect in the protonated and N-acetylated amino derivatives in an aqueous solution is mainly due to the electrostatic interaction between the positive-charged amino group on C(2) and the hydroxyl group on the anomeric carbon atom, C(1).
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