Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations.
Alessandro Nicola NardiAlessio OlivieriMarco D'AbramoPublished in: The journal of physical chemistry. B (2022)
The effect of the environment on the guanine redox potential is studied by means of a theoretical-computational approach. Our data, in agreement with previous experimental findings, clearly show that the presence of consecutive guanine bases in both single- and double-stranded DNA oligomers lowers their reduction potential. Such an effect is even more marked when a G-rich quadruplex is considered, where the oxidized form of guanine is particularly stabilized. To the best of our knowledge, this is the first computational study reporting on a quantitative estimate of the dependence of the guanine redox potential on sequence and conformational effects in complex DNA molecules, ranging from single-stranded DNA to G-quadruplex.
Keyphrases
- single molecule
- circulating tumor
- cell free
- nucleic acid
- molecular dynamics simulations
- molecular dynamics
- human health
- binding protein
- circulating tumor cells
- emergency department
- electronic health record
- hydrogen peroxide
- nitric oxide
- machine learning
- climate change
- risk assessment
- deep learning
- amino acid
- electron transfer
- drug induced