Conformational comparative analysis of pyrimidine nucleoside derivatives by molecular mechanics calculations and by semiempirical methods (AM1)

Abstract

A conformational comparative analysis of some 2′ and 2′,3′-dideoxypyrimidine nucleosides 4′-substituted analogues was carried out by molecular mechanics and molecular orbital calculations. The influence of modifications at the C6 of the pyrimidine ring with respect to the relative position of the glycosidic link has been studied by both methods. The charge distribution of these compounds was calculated by the semiempirical method neglect of diatomic differential overlap.