Theoretical studies of interactions between imidazopyridopyrimidines and guanine

0309608 - ÚMCH 2010 RIV RO eng C - Conference Paper (international conference)
Czernek, Jiří
Theoretical studies of interactions between imidazopyridopyrimidines and guanine.
[Teoretický popis interakcí mezi imidazopyridopyrimidiny a guaninem.]
Mathematics and Computers in Biology and Chemistry. Book Series: Recent Advances in Biology and Biomedicine. Bucharest: Academia Romana, 2008 - (Vladareanu, L.; Chiroiu, V.; Bratu, P.; Magheti, I.), s. 144-147. ISBN 978-960-6766-75-6.
[WSEAS International Conference on Mathematics and Computers in Biology and Chemistry. Bucharest (RO), 24.06.2008-26.06.2008]
R&D Projects: GA AV ČR KJB400500602
Institutional research plan: CEZ:AV0Z40500505
Keywords : DNA * nucleobase * hydrogen-bonding
Subject RIV: CD - Macromolecular Chemistry

The intrinsic contributions to the stabilization of imidazopyridopyrimidine-containing DNA duplexes, which are new, promising unnatural DNA motifs, were discussed. The MP2/6-31G*(0.25) interaction energies for the optimal HF/6-31G** hydrogen-bonding arrangements of the complexes between the respective imidazopyridopyrimidine derivatives and guanine covered the range from –60.0 to –101.7 kJ/mol. The MP2/6-31G*(0.25) stacking energies were investigated for a variety of vertical and angular orientations. For some of them, the stacking interaction was found to be competitive to the hydrogen-bonding.

Byly diskutovány vlivy na stabilitu duplexů DNA obsahujících imidazopyridopyrimidiny, což jsou nové důležité motivy modifikované DNA. Na úrovni MP2/6-31G*(0.25) byly určeny interakční energie pro tvorbu vodíkových vazeb a pro případ stackingu mezi imidazopyridopyrimidiny a guaninem. Pro některé orientace byla velikost stackingové interakce srovnatelná se sílou vodíkových vazeb.
Permanent Link: http://hdl.handle.net/11104/0161691