Ab Initio Study of Alkylation of Guanine-Cytosine Base Pair by Sulfur and Nitrogen Mustards

Dan Vasilescu 1 Martine Adrian-Scotto 2 Ahmed Fadiel 3 Adel Hamza 4, *
* Auteur correspondant
1 UNSA - Université de Nice Sophia-Antipolis
2 LCMBA - Laboratoire de Chimie des Molécules Bioactives et des Arômes
3 NYU - New York University School of Medicine
4 Institut Pasteur de Tunis
Abstract : Quantum modeling of the N7(G) alkylation of guanine-cytosine (G-C) base pair by sulfur (HD) and nitrogen mustard (HN2) was performed by using the Density Functional Theory (DFT) BPW91/6-31G++DP procedure. The vibrational IR and Raman spectra are discussed with regard to the N7 position of guanine when electrophilic HD+ episulfonium and HN2+ aziridinium attack the G-C base pair. Thermodynamic and polarizability considerations are also presented. The computed electronic chemical potential and the electrophilicity of the studied species indicate that an electronic transfer is produced from the nucleophile (G-C) base pair to the electrophile HD+ episulfonium or HN2+ aziridinium during the alkylation process.
Keywords : Alkylation of Guanine-Cytosine Base Pair IR and Raman Theoretical Spectra Quantum Modelling DFT and Hartree-Fock computations Sulfur Mustard Nitrogen mustard
Type de document :
Article dans une revue
Journal of Biomolecular Structure and Dynamics, Taylor & Francis: STM, Behavioural Science and Public Health Titles, 2010, 27 (4), pp.465 - 476. 〈10.1080/07391102.2010.10507331〉
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https://hal-riip.archives-ouvertes.fr/pasteur-01375298
Contributeur : Institut Pasteur Tunis <>
Soumis le : lundi 2 janvier 2017 - 14:26:51
Dernière modification le : lundi 8 octobre 2018 - 17:44:08

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Dan Vasilescu, Martine Adrian-Scotto, Ahmed Fadiel, Adel Hamza. Ab Initio Study of Alkylation of Guanine-Cytosine Base Pair by Sulfur and Nitrogen Mustards. Journal of Biomolecular Structure and Dynamics, Taylor & Francis: STM, Behavioural Science and Public Health Titles, 2010, 27 (4), pp.465 - 476. 〈10.1080/07391102.2010.10507331〉. 〈pasteur-01375298〉

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