A DFT study of the nitric oxide and tyrosyl radical interaction: A proposed radical mechanism

 
This item is provided by the institution :
University of Ioannina
Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share



2007 (EN)
A DFT study of the nitric oxide and tyrosyl radical interaction: A proposed radical mechanism (EN)

Papavasileiou, K. D. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Papavasileiou, K. D. (EN)

The present study employs a complete theoretical investigation, at the B3LYP/cc-pVTZ level of theory, of the interactions between the tyrosyl radical and nitric oxide, exploring in detail the nitrotyrosine formation radical mechanism. Tyrosyl radicals play an essential role in catalytic reactions of numerous enzymes and biological systems have regulated appropriate mechanisms for their formation. Nitric oxide reacts with the tyrosyl radical and affords a weak intermediate complex which, through a sequence of non-ionic water catalyzed and biologically feasible intermediate reactions, yields the iminoxyl radical. The iminoxyl radical further combines with hydroxyl radical, a species present in pathophysiological conditions, to yield nitrotyrosine. (EN)

density functional calculations (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Chemphyschem (EN)

2007

<Go to ISI>://000252503700005

Wiley-VCH Verlag (EN)



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)