ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Molecular mechanics calculations have been used to study the external noncovalent complexes formed between DNA and the strong carcinogen, aflatoxin B1. Three different sequences of hexameric duplexes were used for the DNA. Both the aflatoxin B1 parent molecule and its ultimate carcinogenic form, a carbocation, were modeled. The results are compared with recent experimental data on sequence specificity of the covalent attachment of aflatoxin to sites on the nucleotide bases. The comparison is discussed in light of a recently proposed hypothesis suggesting that the locus of carbocation formation is in acidic domains near the surface of the macroion and this determines the site of covalent adduct formation.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560381715
