Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms
Abstract In this study it was theoretically shown that discovered by us recently (Brovarets’ et al., Frontiers in Chemistry, 2018, 6:8; doi: 10.3389/fchem.2018.00008) high-energetical, significantly non-planar (symmetry C1), short-lived wobbled conformers of the classical Watson-Crick А·Т(WC), rever...
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oai:doaj.org-article:1eb6c1e4ad384e4a94d24b676251423e2021-12-02T15:07:48ZNon-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms10.1038/s41598-018-28636-y2045-2322https://doaj.org/article/1eb6c1e4ad384e4a94d24b676251423e2018-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-28636-yhttps://doaj.org/toc/2045-2322Abstract In this study it was theoretically shown that discovered by us recently (Brovarets’ et al., Frontiers in Chemistry, 2018, 6:8; doi: 10.3389/fchem.2018.00008) high-energetical, significantly non-planar (symmetry C1), short-lived wobbled conformers of the classical Watson-Crick А·Т(WC), reverse Watson-Crick А·Т(rWC), Hoogsteen А·Т(Н) and reverse Hoogsteen А·Т(rН) DNA base pairs are the intermediates of their pairwise А∙Т(WC)/А∙Т(rWC) ↔ А∙Т(H)/А∙Т(rH) conformational transformations. These transitions do not require for their realization the energy-consumable anisotropic rotation of the amino group of A around the exocyclic C6-N6 bond. They are controlled by the non-planar transition states with quasi-orthogonal geometry (symmetry C1) joined by the single intermolecular (Т)N3H···N6(А) H-bond (~4 kcal∙mol−1). The Gibbs free energies of activation for these non-dissociative, dipole-active conformational transitions consist 7.33 and 7.81 kcal∙mol−1, accordingly. Quantum-mechanical (QM) calculations in combination with Bader’s quantum theory of “Atoms in Molecules” (QTAIM) have been performed at the MP2/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of QM theory in the continuum with ε = 4 under normal conditions.Ol’ha O. Brovarets’Kostiantyn S. TsiupaDmytro M. HovorunNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-9 (2018) |
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Medicine R Science Q Ol’ha O. Brovarets’ Kostiantyn S. Tsiupa Dmytro M. Hovorun Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms |
| description |
Abstract In this study it was theoretically shown that discovered by us recently (Brovarets’ et al., Frontiers in Chemistry, 2018, 6:8; doi: 10.3389/fchem.2018.00008) high-energetical, significantly non-planar (symmetry C1), short-lived wobbled conformers of the classical Watson-Crick А·Т(WC), reverse Watson-Crick А·Т(rWC), Hoogsteen А·Т(Н) and reverse Hoogsteen А·Т(rН) DNA base pairs are the intermediates of their pairwise А∙Т(WC)/А∙Т(rWC) ↔ А∙Т(H)/А∙Т(rH) conformational transformations. These transitions do not require for their realization the energy-consumable anisotropic rotation of the amino group of A around the exocyclic C6-N6 bond. They are controlled by the non-planar transition states with quasi-orthogonal geometry (symmetry C1) joined by the single intermolecular (Т)N3H···N6(А) H-bond (~4 kcal∙mol−1). The Gibbs free energies of activation for these non-dissociative, dipole-active conformational transitions consist 7.33 and 7.81 kcal∙mol−1, accordingly. Quantum-mechanical (QM) calculations in combination with Bader’s quantum theory of “Atoms in Molecules” (QTAIM) have been performed at the MP2/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of QM theory in the continuum with ε = 4 under normal conditions. |
| format |
article |
| author |
Ol’ha O. Brovarets’ Kostiantyn S. Tsiupa Dmytro M. Hovorun |
| author_facet |
Ol’ha O. Brovarets’ Kostiantyn S. Tsiupa Dmytro M. Hovorun |
| author_sort |
Ol’ha O. Brovarets’ |
| title |
Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms |
| title_short |
Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms |
| title_full |
Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms |
| title_fullStr |
Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms |
| title_full_unstemmed |
Non-dissociative structural transitions of the Watson-Crick and reverse Watson-Crick А·Т DNA base pairs into the Hoogsteen and reverse Hoogsteen forms |
| title_sort |
non-dissociative structural transitions of the watson-crick and reverse watson-crick а·т dna base pairs into the hoogsteen and reverse hoogsteen forms |
| publisher |
Nature Portfolio |
| publishDate |
2018 |
| url |
https://doaj.org/article/1eb6c1e4ad384e4a94d24b676251423e |
| work_keys_str_mv |
AT olhaobrovarets nondissociativestructuraltransitionsofthewatsoncrickandreversewatsoncrickatdnabasepairsintothehoogsteenandreversehoogsteenforms AT kostiantynstsiupa nondissociativestructuraltransitionsofthewatsoncrickandreversewatsoncrickatdnabasepairsintothehoogsteenandreversehoogsteenforms AT dmytromhovorun nondissociativestructuraltransitionsofthewatsoncrickandreversewatsoncrickatdnabasepairsintothehoogsteenandreversehoogsteenforms |
| _version_ |
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