Record link: 
http://hdl.handle.net/20.500.12708/225134
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Title: 
Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solution
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Citation: 
Cherneva, T., Todorova, M., Bakalska, R., Horkel, E., & Delchev, V. (2025). Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solution. Journal of Molecular Modeling, 31(5), Article 130. https://doi.org/10.1007/s00894-025-06351-6
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Publisher DOI: 
10.1007/s00894-025-06351-6
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Publication Type: 
Article - Original Research Article
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Language: 
English
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Authors: 
Cherneva, Tsvetina 
Todorova, Mina 
Bakalska, Rumyana 
Horkel, Ernst 
Delchev, Vassil 
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Organisational Unit: 
E163-03-2 - Forschungsgruppe Molekulare Chemie und Chemische Biologie 
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Journal: 
Journal of Molecular Modeling 
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ISSN: 
1610-2940
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Date (published): 
2025
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Number of Pages: 
9
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Publisher: 
SPRINGER
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Peer reviewed: 
Yes
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Keywords: 
Base pairs; Conical intersection S 0/S 1; Excited-state proton transfer; Isocytosine; Isoguanine; TD DFT calculations; UV irradiation
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Abstract: 
With 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.
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Research facilities: 
Vienna Scientific Cluster 
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Research Areas: 
Biological and Bioactive Materials: 20%
Modeling and Simulation: 80%
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Science Branch: 
1040 - Chemie: 100%
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