SYNTHESIS, SPECTRAL, QUANTUM CHEMICAL METHOD, In-silico MOLECULAR DOCKING, AND ADMET ANALYSIS OF (E)-ISOBUTYL 2-(2-(4-CHLOROPHENYL) HYDRAZONO)-3-OXOBUTANOATE DERIVATIVES.

The synthesis of (E)-isobutyl2-(2-(4-chlorophenyl)hydrazono)-3-oxobutanoate derivatives has been achieved by condensation of 4-chloroaniline and isobutyl 3-oxobutanoate using benzene diazonium chloride. Physicochemical and spectroscopic methods such as IR, 1H-NMR, 13C-NMR, and melting point measurements were used for the examination of the synthesized compound. Density functional theory was used along with the basic set of B3LYP/6-311 G (d, p) for optimizing the geometrical structure. The stability of the molecule as well as charge delocalization was examined using natural bond orbital analysis. The frontier molecular orbital energies give a description of the transfer of charge that occurs within the molecule. Analysis has been done on molecular electrostatic potential. Since the reported molecule has a high hyperpolarizability value, it is considered a potential nonlinear optical material. To conduct studies on drug similarity and oral activity, Lipinski's rule of five was used. The binding energy of the drug to several Covid receptors is examined using molecular docking experiments and it is determined that this compound is a superior antiviral agent. [ABSTRACT FROM AUTHOR]