Abstract
The computational importance of guanosine monophosphate (GMP) comes from its importance in the synthesis of nucleic acids. Deamination reaction mechanisms, kinetics, and thermodynamics of GMP with 3H2O and 2H2O/OH− to produce xanthosine monophosphate (XMP) have been investigated. The proposed reactions were optimized in the gas-phase and in an aqueous medium. Two key steps were found for the proposed pathways: a tetrahedral intermediate formation and a single water-mediated six-membered ring transition state, yielding the desired product. The deamination of GMP with 2H2O/OH− yield deprotonated XMP− with only one pathway, which is highly exothermic, and the activation energy is significantly lower (33 kJ mol−1 at M11/6-31G(d)) compared to the other pathways. Our results suggest that pathway C is the most kinetically and thermodynamically favorable mechanism for the deamination of GMP with 3H2O with the lowest energy barrier of 123 kJ mol−1, due to multiple functions of water that enhance the reaction profile.
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