Electrochemistry of DNA Nucleobases, Nucleosides, and Nucleotides and their Computational Analysis under Aqueous Condition

The general electrochemistry of deoxyribose nucleic acid (DNA) was investigated for real-life electrochemical applications. For a systematic approach in electrochemical analysis, DNA was subdivided into its structural units – nucleobases, nucleosides, and nucleotides. Additionally, reduction potentials were utilized as dependent variables calculated via density functional theory (DFT) with PBE0/6-31G**+ to determine the electrochemical characteristics of DNA and better highlight the contributing electrochemical effect caused by the addition of deoxyribose and phosphate group. Furthermore, considering a real-life application where solvent may be present, PBF calculations using the default solvent–water –were executed. Solvation condition was considered at every level of computation to identify the influence of chemical reactions originated from the presence of solvent and results were examined in contrast to the redox potentials computed under vacuum condition. Furthermore, the results were once again compared to those using EC-DMC as a solvent to analyze the effect of different solvents on redox potentials of DNA subparts.