Chemical Physics Letters, Vol.710, 16-25, 2018
Catalytic abiotic synthesis of uracil from cysteine and urea: Theoretical studies
An abiotic synthesis of nucleobases from amino acids is of critical importance as it sheds a light on potential pre-life chemical reactions. However, information about reaction pathway is often not available directly from laboratory experiments. In contrary, computational simulations allow to learn chemical transformations directly. In the present study, we investigated one of promising routes of uracil synthesis from cysteine, using density functional theory at the M06-2X/6-311G(d,p) level. We suggested that the solvent (urea) facilitates the reaction acting as self-catalyst. Proposed reaction pathway involves seven reactions with the highest activation energy barrier equal to 42.8 kcal/mol.