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

被引：6
作者：
Papavasileiou, Konstantinos D. [2 ]
Tzima, Theodora D. [2 ]
Sanakis, Yiannis [1 ]
Melissas, Vasilios S. [2 ]
机构：
[1] NCSR Demokritos, Inst Mat Sci, Aghia Paraskevi 15310, Greece
[2] Univ Ioannina, Dept Chem, GR-45110 Ioannina, Greece
来源：
CHEMPHYSCHEM | 2007年 / 8卷 / 18期
关键词：
density functional calculations; nitrogen oxides; nitrotyrosine; reaction mechanisms; tyrosyl radical;
D O I：
10.1002/cphc.200700434
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页码：2595 / 2602
页数：8
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