Abstract
The electrostatic molecular potential minima around the adenine-thymina base pair within a B-DNA helix are computed, taking into account the contributions of the sugar-phosphate backbone and of the adjacent base-pairs. The deepest potential in the pair is associated with N3 of adenine. It is less deep than that associated with the guanine moiety in a G-C pair, as studied in paper I of the series. The potential in the vicinity of the NH2 group of adenine is falling between those around the NH2 groups of guanine and cytosine in the G-C pair. The order of affinity towards electrophilic agents of the NH2 groups of guanine, adenine and cytosine incorporated in complementary base pairs into the B-DNA helix correlates with the reactivity of these bases in DNA towards the triol carbonium ion of benzo[a]pyrene, considered as the ultimate metabolic carcinogen derived from that hydrocarbon.
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