A C-nucleoside having 2,6-dimercuriphenol as the base moiety has been synthesized and incorporated into an oligonucleotide. NMR and UV melting experiments revealed the ability of this bifacial organometallic nucleobase surrogate to form stable dinuclear Hg -mediated base triples with adenine, cytosine, and thymine (or uracil) in solution as well as within a triple-helical oligonucleotide. A single Hg -mediated base triple between 2,6-dimercuriphenol and two thymines increased both Hoogsteen and Watson-Crick melting temperatures of a 15-mer pyrimidine⋅purine*pyrimidine triple helix by more than 10 °C relative to an unmodified triple helix of the same length. This novel binding mode could be exploited in targeting certain pathogenic nucleic acids as well as in DNA nanotechnology.
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Article Synopsis
- The paper discusses a new method for calculating nuclear magnetic resonance shielding constants using hybrid multiconfigurational short-range density functional theory (srDFT), which includes a special case of Hartree-Fock srDFT (HF-srDFT).
- It compares the performance of this new method, called CAS-srDFT, against traditional approaches like DFT and CASSCF using adenine and thymine as test cases, showing that CAS-srDFT generally provides the most accurate results.
- The findings suggest that incorporating exact exchange is crucial for accurately predicting shielding constants, especially in systems with significant static correlation like transition metal complexes, where CAS-srDFT outperforms previous methods.
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