Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solution.

Tsvetina D Cherneva, Mina M Todorova, Rumyana I Bakalska, Ernst Horkel, Vassil B Delchev

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Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Tsvetina D ChernevaFaculty of Chemistry, University of Plovdiv, Tzar Assen 24 Str, 4000, Plovdiv, Bulgaria.

Mina M TodorovaFaculty of Chemistry, University of Plovdiv, Tzar Assen 24 Str, 4000, Plovdiv, Bulgaria.

Rumyana I BakalskaFaculty of Chemistry, University of Plovdiv, Tzar Assen 24 Str, 4000, Plovdiv, Bulgaria.

Ernst HorkelInst. Applied Synthetic Chemistry, TU Wien, Getreidemarkt 9, 1060, Vienna, Austria.

Vassil B DelchevFaculty of Chemistry, University of Plovdiv, Tzar Assen 24 Str, 4000, Plovdiv, Bulgaria. vdelchev@uni-plovdiv.net.

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6 · The paper itself

Abstract

contextWith the current research, we aim to study the mechanism of the excites state proton transfer (ESPT) between the nucleobases isoguanine (iG) and isocytosine (iC) in their Watson-Crick model. Such research is proposed for the first time and it can partially reveal the question why the nature "has chosen" guanine and cytosine for pairing in the DNA duplex and not their analogs (isoforms). The UV irradiation of the water solution of equimolar mixture of iG and iC implies a tautomeric conversion between the nucleobases. In the research, the mechanism of the ESPT was followed and clarified for the first time. All this reflects to the photostability of the iG-iC base pair in water solution.

methodsFor the purposes of the current research, we chose to use the TD DFT with the hybrid functional B3LYP in combination with the aug-cc-pVDZ basis set. The water surroundings are modeled according to the polarizable continuum model (PCM) modeling the solvation effects on the studying systems. Linear interpolation and intrinsic reaction coordinate approach were applied for the reaction path follow of the ESPT.

Indexed as

Base pairsConical intersection S 0/S 1Excited-state proton transferIsocytosineIsoguanineTD DFT calculationsUV irradiation

Identifiers

PMID40172713

DOI10.1007/s00894-025-06351-6

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