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- W1987041896 abstract "Glutathione episulfonium (GS-episulfonium) is an aggressive alkylating form of glutathione (GSH). The intervention of GS-episulfonium was involved in the pathway of the alkylation of DNA by the mutagenic ethylene dibromide or other vic-dihaloalkanes. Dihaloalkanes are transferred to GSH by GSH S-transferase to give S-(2-haloethyl)GSH conjugates which attack DNA through an GS-episulfonium intermediate and produce predominantly N7-guanyl adducts. In this paper, we present conformations, frontier orbitals and electrostatic properties of GS-episulfonium, obtained by quantum molecular computations. Positive molecular electrostatic potential and LUMO surrounding the sulfonium triangle shows evidently the possibilities of attack of N7 of guanine which contains the HOMO in (G–C) base pair and a highly negative potential around N7." @default.
- W1987041896 created "2016-06-24" @default.
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- W1987041896 date "2000-04-01" @default.
- W1987041896 modified "2023-09-26" @default.
- W1987041896 title "Quantum molecular modeling of glutathione episulfonium" @default.
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- W1987041896 doi "https://doi.org/10.1016/s0166-1280(99)00459-5" @default.
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