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A QM/QTAIM research under the magnifying glass of the DPT tautomerisation of the wobble mispairs involving 2-aminopurine

Abstract

In this paper we have followed in details the changes of the energetic, electron-topological, geometric, polar and charge parameters for the biologically important T·2AP*(w)↔T*·2AP(w) and G·2AP*(w)↔G*·2AP(w) tautomerization reactions via the double proton transfer (DPT) at each point of the intrinsic reaction coordinate (IRC) (mutagenic tautomers are marked by the asterisks). These tautomerisations of the wobble (w) T·2AP*(w) and G·2AP*(w) mispairs could produce the T* and G* enol tautomers, respectively, in view of the lifetimes of the terminal T*·2AP(w) and G*·2AP(w) base mismatches. These DPT reactions could be also considered as a preparatory stage before the wobble↔Watson-Crick tautomerisations involved in the origin of the point mutations induced by 2-aminopurine (2AP) (RSC Adv., 2016, 6, 108255-108264). Investigated reactions have been established to proceed via the asynchronous concerted mechanism of the DPT along the neighboring intermolecular H-bonds and could be characterized by the 9 key points, 2 of which (3rd and 4th) are accidentally degenerated. It was shown that the extrema of the reaction force function coincide with the key points 2 and 8.

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Publication details

The article was received on 03 Mar 2017, accepted on 08 May 2017 and first published on 08 May 2017


Article type: Paper
DOI: 10.1039/C7NJ00717E
Citation: New J. Chem., 2017, Accepted Manuscript
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    A QM/QTAIM research under the magnifying glass of the DPT tautomerisation of the wobble mispairs involving 2-aminopurine

    O. Brovarets', I. Voiteshenko , H. Pérez Sánchez and D. M. Hovorun, New J. Chem., 2017, Accepted Manuscript , DOI: 10.1039/C7NJ00717E

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