Physical association of two simple alkylators to some DNA sequences
✍ Scribed by R. A. Pearlstein; S. K. Tripathy; R. Potenzone Jr.; D. Malhotra; A. J. Hopfinger; G. Klopman; N. Max
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1980
- Tongue
- English
- Weight
- 698 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0006-3525
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✦ Synopsis
Molecular mechanics calculations have been used to determine the preferred physical association sites of the known alkylating agent dimethyl aziridinium ion (Az+) and a CH: prototype test probe with B-form, tetrameric DNA sequences. Electrostatic interactions are most important in determining these preferential physical association sites. In turn, the intermolecular energy minima depend on the charge distribution assigned to the DNA sequence. However, for three reported DNA charge distributions, only two distinct sets of energy minima were obtained for the CHi-like ion interacting with (G-C)d, (A-T)4, and [ iG-C).(A-T)]2 deoxyribonucleic acids. These minima correspond to physical association geometries in which the CHi-like ion is near known alkylation sites. The results of the Az+ ... [(G-C).(A-T)]z interaction are virtually identical to those found for the CH3+-like ion. Aqueous solvation energetics have little effect on the physical association of Az+ with [(G-C)*(A-T)]z.