Abstract
The present theoretical work interprets the optimized structure, Vibrational assignments of 4-AMINO-1-β-d-ribofuranosyl-1,3,5 triazin-2(1H)-One (4AβRT) also known by the chemical name azacitidine which has 29 atoms, examined theoretically Via DFT/6–311++G (d, p) simple position level. The spectroscopic data of 4AβRT are verified. Bond parameters are analysed by optimizing the structure in gaussian 09. The charge circulation area of the molecule in a three-dimensional manner and to distinguish the electrophilic and nucleophilic sites of the molecule is done by MESP. The HOMO-LUMO (electron donor and acceptor) is important for the stability and chemical reactivity of the compound. NBO evaluation is used to understand the bonding interlinkage of the fragments. NLO analysis has been carried out. Topological analysis (ELF, LOL, RDG) has been analysed using Multiwave function. The electronic transition of the compounds with different solvents have been investigated by the TD-DFT method. Protein-Ligand docking is performed with different cancer cell-matured proteins by using the AUTODOCK program.
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