Mechanism of cysteine oxidation by peroxynitrite: An integrated experimental and theoretical study

•We explore Cys oxidation by peroxynitrite using fast kinetics and QM/MM simulations.•pH-independent activation thermodynamics parameters were determined.•A detailed atomistic description of the reaction mechanism was achieved. Since peroxynitrite was identified as a pathophysiological agent it has...

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Veröffentlicht in:	Archives of biochemistry and biophysics 2013-11, Vol.539 (1), p.81-86
Hauptverfasser:	Zeida, Ari, González Lebrero, Mariano C., Radi, Rafael, Trujillo, Madia, Estrin, Darío A.
Format:	Artikel
Sprache:	eng
Schlagworte:	activation energy Cysteine Cysteine - chemistry Cysteine - metabolism Fluorides Kinetics Molecular Conformation molecular dynamics Molecular Dynamics Simulation nitrites Oxidation Oxidation-Reduction oxygen Peroxynitrite Peroxynitrous Acid - metabolism Polyethylenes Quantum Theory Redox homeostasis Resins, Synthetic SN2 sulfur Thiols
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