Abstract

COMPUTATIONAL STUDY OF THE THERMODYNAMIC PROPERTIES OF NUCLEOSIDES AND NUCLEOTIDES IN RIBONUCLEIC ACID (RNA) USING THE AUSTIN MODEL-1 METHOD

*Dr. Bojja Rajeshwar Rao

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Abstract

Thermodynamic properties associated with the Phosphorylation of nucleosides and nucleotides are crucial for the enzymatic synthesis of RNA. They participate in energy transfer processes that regulate biological activity. Changes in the base sequence of nucleotides can sometimes be beneficial and at other times harmful. The Phosphorylation of nucleosides and nucleotides has been optimized and evaluated using the semi-empirical AM1 molecular orbital method. In this context, parameters such as heats of formation (ΔHf o), dipole moments (μ), the energies of frontier molecular orbitals (EHOMO and ELUMO), and other quantum chemical descriptors have been analyzed. The stability of nucleosides in RNA has been observed in the following order based on heats of formation (ΔHf o): uridine > cytidine > guanosine > adenosine. The dipole moment (μ) of nucleosides in RNA follows this order: guanosine > uridine > adenosine > cytidine. Additionally, it has been found that tri-phosphates are more stable than di-phosphates and mono-phosphates of their respective nucleosides. Furthermore, the role of dipole-dipole interactions during the sequencing of RNA has been discussed, highlighting their significance in the process.

Keywords: Phosphorylation, nucleosides, nucleotides, mono-phosphates, di-phosphates, tri-phosphates, RNA.