Synthesis, Crystal Structure, and Computational Investigations of 2-(2-(4-Fluorophenyl)-2-oxoethyl)-6-methyl-5-(4-methylbenzyl)pyridazin-3(2H)-one as Antiviral Agent

The aim of this work was to scrutinize the physiochemical properties a new pyridazin-3(2H)-one derivative with potential pharmaceutical effectiveness via density functional theory (DFT) and molecular docking analysis. compound 2-(2-(4-fluorophenyl)-2-oxoethyl)-6-methyl-5-(4-methylbenzyl)pyridazin-3(2H)-one (FOMMP) synthesized characterized by FT-IR, UV-Vis, 1H-NMR, 13C-NMR, ESI-MS, single-crystal XRD In addition, geometrical structure molecule analyzed. Frontier orbital (FMO) analysis showed low energy gap that suggests chemical reactivity title compound. electrophilicity index (ω) points towards probable biological activity FOMMP. electrostatic (MEP) used assess local nitrogen atom sites are electronegative. Computational experimental UV-spectral analyses were performed attain bandgap associated electronic transitions while charge transfer length helped us determine excitation mode is long-ranged. Natural hybrid (NHO) natural bond (NBO) depicted prominent acceptor-donor interactions in terms stabilization energies. Hirshfeld surface analyze intermolecular crystal structure. study executed evaluate protease inhibitors (PIs) against SARS-CoV-2.