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- W2330334332 abstract "The reactivity of arsenite and selenite with biological thiols plays an important role in the toxicity of these elements. However, toxic effects are eliminated when the species are coadministered, due to the antagonistic relationship between selenium and arsenic. The reduction of arsenous acid and selenious acid by thiol and the formation of an As-Se species have been modeled using density functional theory (DFT) and solvent-assisted proton exchange (SAPE), a microsolvation technique that uses a network of water molecules to mimic the participation of bulk solvent in proton transfer processes. Activation barriers and relative energies were calculated for the stepwise thiol reduction of arsenite to form As(SR)3 and selenious acid to first form a selenotrisulfide (Se(SR)2) and then H2Se. Several pathways were explored for the formation of an As-Se bond: the nucleophilic attack of selenide or selenopersulfide on As(OH)3, (RS)As(OH)2, and (RS)2AsOH to form (RS)2AsSeH. On the basis of the lower activation barrier and bioavailability of (RS)2AsOH, the reaction of H2Se with (RS)2AsOH is deemed the most favorable, consistent with previous experimental studies." @default.
- W2330334332 created "2016-06-24" @default.
- W2330334332 creator A5022873993 @default.
- W2330334332 creator A5043833849 @default.
- W2330334332 creator A5006857456 @default.
- W2330334332 date "2014-12-02" @default.
- W2330334332 modified "2023-09-26" @default.
- W2330334332 title "Thiol Reduction of Arsenite and Selenite: DFT Modeling of the Pathways to an As–Se Bond" @default.
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- W2330334332 doi "https://doi.org/10.1021/tx500384h" @default.
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