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DFT modeling of the prevention of Fe(II)-mediated redox damage by imidazole-based thiones and selones.
Journal of Inorganic Biochemistry 2019 January 4
Peroxide reduction involving Fe(II) (i.e., Fenton chemistry) forms hydroxyl radicals which cause oxidative damage to DNA in vivo. Sulfur and selenium compounds have been investigated for their antioxidant properties in preventing this metal-mediated oxidative damage. The effect of the coordination of sulfur/selenium derivatives of imidazolidinone (thiones/selones) on the electronic structure and reduction potential of Fe(II) ions solvated or coordinated to guanine are examined using density functional theory (DFT). The zwitterionic character of the thione/selone ligands increases with substitution of electron donating methyl groups and results in more stable complexes with Fe(II). The highest occupied molecular orbital (HOMO) for the Fe(II)-aqua complex is metal centered, but the HOMO of the Fe(II)-guanine complex is localized on the nucleobase. Complexation of the thione/selone shifts the HOMO to the sulfur/selenium center suggesting a mechanism for protection of DNA by sacrificial oxidation of the sulfur/selenium ligand in preference to Fe(II) or DNA.
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