On the prebiotic selection of nucleotide anomers: A computational study

Lázaro A M Castanedo; Chérif F Matta

doi:10.1016/j.heliyon.2022.e09657

On the prebiotic selection of nucleotide anomers: A computational study

Heliyon. 2022 Jun 9;8(6):e09657. doi: 10.1016/j.heliyon.2022.e09657. eCollection 2022 Jun.

Authors

Lázaro A M Castanedo^{1

2}, Chérif F Matta^{1

2

3

4}

Affiliations

¹ Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3, Canada.
² Department of Chemistry and Physics, Mount Saint Vincent University, Halifax, Nova Scotia, B3M 2J6, Canada.
³ Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, B3H 4J3, Canada.
⁴ Dép. de chimie, Université Laval, Québec, Québec, G1V 0A6, Canada.

Abstract

Present-day known predominance of the β- over the α-anomers in nucleosides and nucleotides emerges from a thermodynamic analysis of their assembly from their components, i.e. bases, sugars, and a phosphate group. Furthermore, the incorporation of uracil into RNA and thymine into DNA rather than the other way around is also predicted from the calculations. An interplay of kinetics and thermodynamics must have driven evolutionary selection of life's building blocks. In this work, based on quantum chemical calculations, we focus on the latter control as a tool for "natural selection".

Keywords: Anomers of nucleosides and nucleotides; Density functional theory (DFT) calculations; Nucleosides; Nucleotides; Prebiotic chemistry; Uracil and thymine.