Ab initio study of alkylation of guanine-cytosine base pair by sulfur and nitrogen mustards

Journal of Biomolecular Structure & Dynamics
D VasilescuA Hamza

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.

References

Dec 1, 1994·Mutation Research·L F Povirk, D E Shuker
Mar 1, 1995·Chemical Research in Toxicology·M R OsborneP D Lawley
Aug 1, 1996·Urology·C L Parsons, C J Walker
Jun 1, 1996·Journal of Biomolecular Structure & Dynamics·H BrochD Vasilescu
Jun 1, 1996·Journal of Biomolecular Structure & Dynamics·A HamzaD Vasilescu
Sep 30, 1998·Proceedings of the National Academy of Sciences of the United States of America·A T MaynardD G Covell
Jul 11, 2002·Chemical Reviews·Scott E Wolkenberg, Dale L Boger
Aug 22, 2002·Journal of the American Chemical Society·Nancy A RichardsonHenry F Schaefer
Aug 12, 2004·Journal of the American Chemical Society·Leonid GorbJerzy Leszczynski
Dec 25, 2004·Proceedings of the National Academy of Sciences of the United States of America·Ali Abo-RiziqMattanjah S de Vries
Oct 7, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·A StrioloK L More
Dec 3, 2008·The Journal of Chemical Physics·Daniel Roca-SanjuánMercedes Rubio

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Citations

Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Tung-Ti ChangCalvin Yu-Chian Chen
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Marianne RoomanRené Wintjens
Feb 11, 2020·ACS Omega·Shëyhaane A EmambocusPonnadurai Ramasami

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