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Cation-binding to biomolecules

IV. An ab initio study on the interaction of Na+ with the purine and pyrimidine bases of the nucleic acids

Abstract

Ab initio SCF MO computations are performed on the binding of the Na+ ion to the purine and pyrimidine bases of the nucleic acids. The results are compared in particular with those of previous studies on proton affinities. The computations indicate two principal differences between these two types of interactions: 1) the increased significance in cation binding of the individual oxygen binding sites in bases containing both oxygen and nitrogen; 2) the appearance in cytosine and guanine of “bridged” positions between a nitrogen and a carbonyl oxygen as the preferred binding sites. The theoretical results are compared with the available experimental data. Their general significance for cation binding is discussed.

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Perahia, D., Pullman, A. & Pullman, B. Cation-binding to biomolecules. Theoret. Chim. Acta 43, 207–214 (1977). https://doi.org/10.1007/BF00551546

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Key words

  • Purines
  • Pyrimidines
  • Cation-binding to biomolecules