Modelling the chemical repair of protein carbon-centered radicals formed via oxidative damage with dihydrolipoic acid

The chemical repair of radical-damaged leucine residues by dihydrolipoic acid (DHLA) in solution has been studied using density functional theory. Because of the low electron affinity of carbon-centered radicals, hydrogen-atom transfer (HAT) reactions were the only ones studied. DHLA was found to re...

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Bibliographic Details
Published in:RSC advances 2015-01, Vol.5 (117), p.96714-96719
Main Authors: Castañeda-Arriaga, Romina, Mora-Diez, Nelaine, Alvarez-Idaboy, J. Raul
Format: Article
Language:English
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Summary:The chemical repair of radical-damaged leucine residues by dihydrolipoic acid (DHLA) in solution has been studied using density functional theory. Because of the low electron affinity of carbon-centered radicals, hydrogen-atom transfer (HAT) reactions were the only ones studied. DHLA was found to repair the radical-damaged leucine residue by HAT from the thiol groups. The calculated rate constants are in the diffusion-controlled regime, which indicates that these reactions are fast enough to be considered a possible repair process for an initially damaged protein with a leucine lateral chain.
ISSN:2046-2069
2046-2069
DOI:10.1039/C5RA20618A