Abstract

COMPUTATIONAL STUDY ON NUCLEOSIDES OF RIBONUCLEIC ACID (RNA) BY THE AUSTIN MODEL-1 METHOD

Dr. Bojja Rajeshwar Rao*

Abstract

Quantum chemistry is used to study the mechanism of gene editing techniques to design new proteins with improved binding affinity and specificity. It helps in understanding the role of RNA in various biological processes for gene regulation and protein synthesis. Nucleosides have been optimized and evaluated by the semi-empirical molecular orbital AM1 method. In this connection, the heats of formation (ΔHf o), dipole moment (μ), energies of frontier molecular orbitals (EHOMO and ELUMO), and quantum chemical descriptors have been performed. It is observed that the stability of nucleosides in RNA (uridine > cytidine > guanosine > adenosine) as per heat of formation (ΔHf o) data. The dipole moment (μ) of nucleosides is investigated in RNA (guanosine > uridine > adenosine > cytidine). Furthermore, the dipole-dipole interactions play a critical role during the sequencing of RNA, as has been discussed.

Keywords: Nucleoside, AM1 method, dipole moment, heats of formation, quantum chemical descriptors, EHOMO and ELUMO.