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Quantum Mechanical Simulation of the Interaction Between the Radioprotector cysteamine and DNA
Author(s) -
Broch H.,
Cabrol D.,
Vasilescu D.
Publication year - 2009
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.560180728
Subject(s) - cysteamine , chemistry , supermolecule , electrostatic interaction , dna , molecular dynamics , cationic polymerization , computational chemistry , molecule , biophysics , stereochemistry , biochemistry , chemical physics , organic chemistry , biology
Interaction between DNA and aminothiol radioprotectors has been proved to be purely peripheral, i.e., it does not affect the bases but solely the sugar‐phosphate backbone. (This interaction is essentially electrostatic, between the phosphate sites and the radioprotector cationic groups.) In order to progress in the understanding of the conformational aspects of this interaction, we have carried out a quantum mechanical simulation of the approach by a cysteamine molecule of the DNA backbone. Major conclusions drawn from this study are: (1) The ab‐initio calculation of the charge distribution on the cysteamine radioprotector cation shows that this molecule possesses a positive NH 3 head and SH tail. (2) The PCILO energy variations of the supermolecule (dideoxyribose‐triphosphate + cysteamine) show minimal zones which enable us to specify the positions and the distortion of the cysteamine radioprotector in interaction with the DNA backbone.