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Molecular mechanics calculations of the noncovalent interaction of aflatoxin B 1 and its ultimate carcinogen with various dna sequences
Author(s) -
White Thomas G.,
Pack George R.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560381715
Subject(s) - molecular mechanics , chemistry , covalent bond , dna , aflatoxin , adduct , carcinogen , non covalent interactions , nucleotide , carbocation , molecule , stereochemistry , computational chemistry , molecular dynamics , biochemistry , photochemistry , organic chemistry , hydrogen bond , food science , gene
Abstract Molecular mechanics calculations have been used to study the external noncovalent complexes formed between DNA and the strong carcinogen, aflatoxin B 1 . Three different sequences of hexameric duplexes were used for the DNA. Both the aflatoxin B 1 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.