INQUIMAE 12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Thiol redox biochemistry: insights from computer simulations
Autor/es:
ARI ZEIDA; CARLOS M. A. GUARDIA; PABLO LICHTIG; LAURA PERISSINOTTI; LUCAS DEFELIPE; ADRIÁN TURJANSKI; RAFAEL RADI; MADIA TRUJILLO; DARÍO A. ESTRIN
Revista:
Biophysical Reviews
Editorial:
Springer
Referencias:
Año: 2014 vol. 6 p. 27 - 46
ISSN:
1867-2450
Resumen:
Thiol redox chemical reactions play a key role in a
variety of physiological processes, mainly due to the presence
of low-molecular-weight thiols and cysteine residues in proteins
involved in catalysis and regulation. Specifically, the
subtle sensitivity of thiol reactivity to the environment makes
the use of simulation techniques extremely valuable for
obtaining microscopic insights. In this work we review the
application of classical and quantum?mechanical atomistic
simulation tools to the investigation of selected relevant issues
in thiol redox biochemistry, such as investigations on (1) the
protonation state of cysteine in protein, (2) two-electron oxidation
of thiols by hydroperoxides, chloramines, and
hypochlorous acid, (3) mechanistic and kinetics aspects of
the de novo formation of disulfide bonds and thiol−disulfide
exchange, (4) formation of sulfenamides, (5) formation of
nitrosothiols and transnitrosation reactions, and (6) oneelectron
oxidation pathways.
