6533b824fe1ef96bd1280c3e

RESEARCH PRODUCT

Determination of the lowest-energy oxidation site in nucleotides: 2'-deoxythymidine 5'-monophosphate anion.

Luis Serrano-andrésMercedes RubioDaniel Roca-sanjuánManuela Merchán

subject

chemistry.chemical_classificationAnionsModels MolecularBase (chemistry)StereochemistryMedicinal chemistrySurfaces Coatings and FilmsIonThymineNucleobasechemistry.chemical_compoundchemistryIonizationMaterials ChemistryNucleic Acid ConformationAb initio computationsNucleotideOxidation processPhysical and Theoretical ChemistryOxidation-ReductionThymidine

description

High level ab initio computations anticipate nucleobases as the most favorable sites for oxidation in nucleotides. At the CASPT2 level, the lowest ionization channel for the 2'-deoxythymidine 5'-monophosphate anion is related to a pi-orbital of the thymine base. The present findings lead to revision of the recent assignments of the photodetachment photoelectron spectra of mononucleotide anions in the gas phase and support the classical view of the nucleobase being the main actor in the oxidation process of both nucleosides and nucleotides.

yearjournalcountryeditionlanguage
2006-05-11The journal of physical chemistry. B
10.1021/jp0618429https://pubmed.ncbi.nlm.nih.gov/16722723