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Physical association of two simple alkylators to some DNA sequences
Author(s) -
Pearlstein R. A.,
Tripathy S. K.,
Potenzone R.,
Malhotra D.,
Hopfinger A. J.,
Klopman G.,
Max N.
Publication year - 1980
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1980.360190209
Subject(s) - chemistry , solvation , maxima and minima , ion , intermolecular force , dna , computational chemistry , stereochemistry , crystallography , molecule , biochemistry , organic chemistry , mathematical analysis , mathematics
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 3 +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 CH 3 + ‐like ion interacting with (G‐C) 4 , (A‐T) 4 , and [(G‐C)·(A‐T)] 2 deoxyribonucleic acids. These minima correspond to physical association geometries in which the CH 3 + ‐like ion is near known alkylation sites. The results of the Az + … [(G‐C)·(A‐T)] 2 interaction are virtually identical to those found for the CH 3 + ‐like ion. Aqueous solvation energetics have little effect on the physical association of Az + with [(G‐C)·(A‐T)] 2 .