Molecular electrostatic potential energies and methylation of DNA bases: a molecular orbital-generated quantitative structure-activity relationship

1. The results of molecular orbital (MO) calculations, by the MINDO/3 method, on DNA bases, are reported; which point to a radical mechanism of alkylation. 2. Molecular electrostatic potential energy maps indicate propensity for alkylation by N-methyl-N-nitrosourea at key atoms on DNA bases. 3. A co...

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Veröffentlicht in:	Xenobiotica 1987, Vol.17 (6), p.769-776
Hauptverfasser:	Lewis, David F. V., Griffiths, Victor S.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alkylating Agents - pharmacology Biological and medical sciences Carcinogenesis, carcinogens and anticarcinogens Chemical agents Chemical Phenomena Chemistry, Physical DNA - drug effects DNA - metabolism Medical sciences Methylation Methylnitrosourea - pharmacology Nucleic Acid Conformation Structure-Activity Relationship Tumors
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Zusammenfassung:	1. The results of molecular orbital (MO) calculations, by the MINDO/3 method, on DNA bases, are reported; which point to a radical mechanism of alkylation. 2. Molecular electrostatic potential energy maps indicate propensity for alkylation by N-methyl-N-nitrosourea at key atoms on DNA bases. 3. A correlation between the MO-derived parameters net atomic charges on heteroatoms and superdelocalizability with percentage alkylation by N-methyl-N-nitrosourea is shown.
ISSN:	0049-8254 1366-5928
DOI:	10.3109/00498258709043984