Reactivity descriptors for DNA bases and the methylation of cytosine
| Autor: | Jihène Jerbi, Michael Springborg |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010405 organic chemistry
Base pair Guanine Stereochemistry Methylation 010402 general chemistry Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Nucleobase chemistry.chemical_compound chemistry Molecular descriptor DNA methylation Physical and Theoretical Chemistry Cytosine Fukui function |
| Zdroj: | International Journal of Quantum Chemistry. 118:e25538 |
| ISSN: | 0020-7608 |
| Popis: | This work is devoted to the reactivity of DNA bases and base pairs. Various global molecular descriptors for reactivity were studied in addition to local descriptors for Cytosine and Cytosine-Guanine base pairs using three different ways of analysing the charge distribution. The process of methylation was selected since it is very important during the cell formation at the embryonic state and since much is already known about this system making an assessment of the quality of the theoretical approaches possible. The results reveal that Cytosine is the least reactive molecule among the bases although it can be attacked by the DNMT enzyme while paired with Guanine. Amain finding of the present work is, however, that by analysing the Fukui function and a dual descriptor we can rationalise that carbon at position 5 of Cytosine is the most favorable site for the methyl attack. |
| Databáze: | OpenAIRE |
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