Role of the backbone of nucleic acids in the stability of Hg²⁺-mediated canonical base pairs and thymine-thymine mispair: a DFT study.

ABSTRACT: Metal-mediated base pairs have attracted attention in nucleic acid research and molecular devices. Herein, we report a systematic computational study on Hg²⁺-mediated base pairs with canonical and TT mispair dimers. The computed results revealed that the model _DTT_D (thymine-thymine with DNA backbone) mispair is more energetically favored than the canonical base pairs. The _DTTTT_D mispair dimer is more energetically stable by ∼36.0 kcal mol^-1 than the corresponding canonical _DATGC_D base pairs. The Hg⋯Hg metallophilic interaction was observed with the _DTTTT_D mispair and not the canonical base pairs. The _DATGC_D (adenine: thymine, guanine: cytosine) base pairs were

SUBMITTER: Bhai S 

PROVIDER: S-EPMC9057718 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature