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Étude de l’ionisation et de la fragmentation de bases de l’ADN-ARN par la théorie de la fonctionnelle de la densité

Abstract : Ionizing radiation (IR) cross human tissue, deposit energy and dissipate fragmenting molecules. The resulting fragments may be highlighted by mass spectrometry. Despite the amount of information obtained experimentally by the interpretation of the mass spectrum, experience alone cannot answer all the questions of the mechanism of fragmentation of DNA/RNA bases and a theoretical study is a complement to this information. A theoretical study allows us to know the weakest bonds in the molecule during ionization and thus may help to provide mechanisms of dissociation and produced fragments. The purpose of this work, using the DFT with the PBE functional, is to study the ionization and fragmentation mechanisms of DNA/RNA bases (Uracil, Cytosine, Adenine and Guanine) and to identify the cations corresponding to each peak in mass spectra. For all RNA bases, the retro Diels-Alder reaction (elimination of HNCO or NCO•) is a major route for dissociating, with the exception of adenine for which there is no atom oxygen in its structure. Loss of NH3 (NH2•) molecule is another common way to all bases that contain amine group. The possibility of the loss of hydrogen from the cations is also investigated, as well as the dissociation of dehydrogenated cations and protonated uracil. This work shows the interest of providing DFT calculation in the interpretation of mass spectra of DNA bases
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Leila Sadr-Arani. Étude de l’ionisation et de la fragmentation de bases de l’ADN-ARN par la théorie de la fonctionnelle de la densité. Chimie analytique. Université Claude Bernard - Lyon I, 2014. Français. ⟨NNT : 2014LYO10071⟩. ⟨tel-01015739⟩

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