Abstract
The dA::dGoxo pair appearing in nucleic ds-DNA can lead to a mutation in the genetic information. Depending on the dGoxo source, an AT→GC and GC→AC transversion might be observed. As a result, glycosylases are developed during the evolution, i.e., OGG1 and MutY. While the former effectively removes Goxo from the genome, the second one removes adenine from the dA::dGoxo and dA:dG pair. However, dA::dGoxo is recognized by MutY as ~6–10 times faster than dA:dG. In this article, the structural and electronic properties of simple nucleoside pairs dA:dG, dC:::dGoxo, dC:::dG, dA::dGoxo in the aqueous phase have been taken into theoretical consideration. The influence of solvent relaxation on the above is also discussed. It can be concluded that the dA::dGoxo nucleoside pair shows a lower ionization potential and higher electron affinity than the dA:dG pair in both a vertical and adiabatic mode. Therefore, it could be predicted, under electronic properties, that the electron ejected, for instance by a MutY 4[Fe-S]2+ cluster, is predisposed to trapping by the ds-DNA part containing the dA::dGoxo pair rather than by dA::dG.
Highlights
Genetic information, which is stored in the nucleobase sequence, is continuously exposed to harmful and exogenous factors such as reactive oxygen/nitrogen species, ionization radiation, pollution, etc. [1]
It has been proposed that MutY, which is contained in a structure [4Fe-4S]2+ cluster, Recently, it has been proposed that MutY, which is contained in a structure [4Fe-4S]2+ cluster, can caneffectively effectively scan the genome by electron transfer between two “red-ox” proteins [17]
The AT or GC pair in ds-DNA is solvated by they are stabilized by an external hydration layer
Summary
Genetic information, which is stored in the nucleobase sequence, is continuously exposed to harmful and exogenous factors such as reactive oxygen/nitrogen species, ionization radiation, pollution, etc. [1]. Oxo oxo depicted as Go. Recently, it has been proposed that MutY, which is contained in a structure [4Fe-4S]2+ cluster, Recently, it has been proposed that MutY, which is contained in a structure [4Fe-4S]2+ cluster, can caneffectively effectively scan the genome by electron transfer between two “red-ox” proteins [17]. Otherwise, scanning thethe whole genome byby a low number ofof glycosylase copies. Otherwise, scanning whole genome a low number glycosylase copiesinina areasonable reasonabletime timeis oxo impossible if genetic information is to be kept free of errors. For the first time, the differences in electronic properties between the. For the first time, the differences in electronic oxo and dA:dG pair have been oxo given theoretical consideration. Properties between the dA::dG and dA:dG pair have been given theoretical consideration
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