Computer modelling studies of the covalent interactions between dna and the enantiomers of anti-7, 8-diol,9, 10-epoxy-benzo[a]pyrene

The molecular structures of adducts between the + and - enantiomers of 7, 8-diol 9, 10-epoxy benzo[aJpyrene and a double-stranded model for DNA, have been examined by empirical energy calculations. Low-energy structures were only obtained for A form, and not B form DNA. Both + and - adducts are of approximately equal energy. Some structural differences in the orientation of the BP chromophore in the two adducts were found.