Quantum chemical investigation of nitrotyrosine (3-nitro-L-tyrosine) and 8-nitroguanine

ERKOÇ Ş., ERKOÇ F., SEPİCİ DİNÇEL A.

AMINO ACIDS, vol.38, no.1, pp.319-327, 2010 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 38 Issue: 1
  • Publication Date: 2010
  • Doi Number: 10.1007/s00726-009-0253-8
  • Journal Name: AMINO ACIDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.319-327
  • Keywords: Nitrotyrosine, 8-Nitroguanine, Semiempirical calculations, Ab initio calculations, Density functional calculations, PROTEIN-TYROSINE NITRATION, PEROXYNITRITE IN-VITRO, NITRIC-OXIDE, DNA-DAMAGE, GUANINE, BIOCHEMISTRY, MECHANISMS, 3-NITROTYROSINE, CARCINOGENESIS, INFLAMMATION
  • Middle East Technical University Affiliated: No

Abstract

The structural, vibrational and electronic properties of nitrotyrosine and 8-nitroguanine have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (PM3), and density functional theory calculations. The geometry of the nitrotyrosine and 8-nitroguanine molecules have been optimized, the vibrational dynamics and the electronic properties calculated in their ground states in the gas phase.