Sequence Selectivity, a Test of the Nature of the Covalent Adduct Formed Between Benzo[a]pyrene and DNA
- 1 April 1987
- journal article
- research article
- Published by Taylor & Francis in Journal of Biomolecular Structure and Dynamics
- Vol. 4 (5) , 845-858
- https://doi.org/10.1080/07391102.1987.10507682
Abstract
A theoretical study is presented of the energetic and structural properties of covalent adducts of benzo[a]pyrene and a DNA fragment. Energy optimisation is performed with the use of minimiser with constraints and an advanced semiempirical energy formula. Three types of adducts are studied: an external complex with the benzopyrene located in the DNA minor groove and two types of intercalative complexes with the carcinogen situated on the 3′side and 5′side of the covalently bound guanine. For each of the adducts the effects of DNA base sequence are examined. It is shown that the results for the intercalative complex with the carcinogen situated on the 5′side of the modified guanine correlate with the experimentally determined sequence preference.This publication has 24 references indexed in Scilit:
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