Computational study on Phosphorylation of Nucleosides and Nucleotides by Austin Model-1 method

Phosphorylation of Nucleosides and Nucleotides play essential function for the enzymatic synthesis of DNA and RNA to participate in energy transfer processes, intracellular signalling, and the regulation of proteins’ biological activity. The changing of the base sequence is to cause chromosomal mutations which are sometimes useful and occasionally harmful. Phosphorylation of Nucleosides and Nucleotides have been optimized and evaluated by semi-empirical molecular orbital AM1 method. In this connection, the heats of formation (∆H f o ), dipole moment (µ), energies of frontier molecular orbitals (E HOMO and E LUMO ) and quantum chemical descriptors have been performed. It is observed that stability of nucleosides in DNA (deoxythymidin > deoxycytidine > deoxyguanosine > deoxyadenosine) as per heats of formation (∆H f o ) data. The dipole moment (µ) of nucleosides are investigated in DNA (deoxythymidin > deoxycytidine > deoxyadenosine > deoxyguanosine). Furthermore, the dipole-dipole interactions take part a critical role during the sequencing and replication of DNA has been discussed.