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Effect of nucleic acid flexibility upon ASIF (accessible surface integrated field). Possible significance for biochemical reactivity exemplified by aflatoxin B 1 binding
Author(s) -
FuroisCorbin Sylvie,
Pullman Bernard,
Lavery Richard
Publication year - 1984
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.560260729
Subject(s) - guanine , nucleic acid , reactivity (psychology) , dna , base pair , helix (gastropod) , chemistry , crystallography , stereochemistry , biochemistry , nucleotide , biology , medicine , ecology , alternative medicine , pathology , snail , gene
The extent of reactivity of a guanine in B‐DNA toward aflatoxin B 1 depends on the base sequence surrounding that purine in the double helix. In order to account for this variability, we have computed the ASIF (accessible surface integrated field) index for the N7 atom (at which the reaction occurs) of guanine in a GC pair surrounded on both sides by different types of base pairs in a model oligohelix. When the conformation of the helix is maintained in the B‐DNA form, the correlation ASIF reactivity is limited. A study is performed showing the influence on the ASIF index of different departures from the regular B‐DNA conformation, likely to occur in a double helix. It is shown that the correlation ASIF reactivity can be strongly improved by allowing some local departures from this regular arrangement.