Biopolym. Cell. 2007; 23(4):363-367.
Molecular Biophysics
Which intramolecular hygrogen bonds stabilize conformers of deoxyadenosine? The results of quantum-chemical analysis of electron density topology
1Zhurakivsky R. O., 2Hovorun D. M.
  1. Taras Shevchenko National University of Kyiv
    64, Volodymyrska Str., Kyiv, Ukraine, 01033
  2. Institute of Molecular Biology and Genetics, NAS of Ukraine
    150, Akademika Zabolotnoho Str., Kyiv, Ukraine, 03680


As many as 18 types of intramolecular hydrogen bonds are determined over 88 conformers of 2'-deoxyadenosine nucleoside by means of quantum-chemical analysis (at DFT B3LYP/6-31G(d, p) theory level) of electron density topology with Bader’s Atoms-in-Molecules theory. The total number of H-bonds is 129 and their types are C2'H2...O5' (11 H-bonds), C2'H2…N3 (32), C2'H1…N3 (1), C3'H…N3 (16), C5'H1…N3 (12), C5'H1…C8 (1), C5'H2…C8 (1), C5'H2…N3 (11), C8H…O5' (19), C3'H...HC8 (3), C8H…HC3' (2), C8H…H1C5' (2), C8H…H2C5' (1), O5'H...HC8 (2), O3'H...O5' (4), O5'H...O3' (4), O5'H…N3 (6), and O5'H…N9 (1). Conformational, geometric, and electron-topological properties of H-bonds are presented.
Keywords: deoxyadenosine, stable conformers, intramolecular hydrogen bonds, electron density topology analysis


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