Non-Covalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 114; no. 4; pp. 2038 - 2044
• Main Authors: Hargis, Jacqueline C., Schaefer, Henry F., Houk, K. N., Wheeler, Steven E.
• Format: Journal Article
• Language: English
• Published: 04.02.2010

Non-covalent complexes of a tumorigenic benzo[ a ]pyrene diol epoxide with the guanine-cytosine and adenine-thymine base pairs have been examined computationally. (+)-B a P DE-2 forms covalent adducts with DNA via nucleophilic attack on the (+)-B a P DE-2 epoxide. Computational results predict five...