2002•ARKIVOCOpen access
Quantum-chemical modeling of the tautomeric equilibria of modified anionic nucleic acid bases
Mati Karelson, Andre Lomaka
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Abstract
The results of semiempirical quantum chemical calculations performed on the tautomeric forms of four modified anionic nucleic acid bases, i.e. the anions of the 1-methyl-5-hydroxyuracil, 1methyl-5-hydroxycytosine, 9-methyl-8-hydroxyadenine, and 9-methyl-8-hydroxyguanine, allow prediction of the mutagenically most active forms of these compounds.Preliminary calculations on base pairs between modified and normal bases indicate strong bonding to the most stable anionic tautomers of modified bases.
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