2023, Vol. 4, Issue 1, Part A

Both experimental and theoretical chemistry is the preeminent discipline of the chemical sciences. In the striking fascination of this work, we have presented the synthesis and characterization of 4-formyl-3-methyl-1-phenyl-2-pyrazolon-5-one with the isonicotinic acid hydrazide-derived Schiff base H2L and its cis-dioxidomolybdenum(II) complexes [MoO2(L)(CH3OH)] 1 and [MoO2(L)(Hbimd)] 2 (Hbimd: benzimidazole). Characterization was based on spectral methods, which showed that the complexes exhibit neutral monomeric distorted octahedral geometry. The DFT approach was used for the theoretical study of the compounds. Finally, the compounds were evaluated using the Insilco Bioactivity Score and Drug-Likeness using the online server and ADME properties that led to the pharmaceutical chemistry of the compounds. The biological results, both experimental and insilco, are promising for their future use as medicinally relevant compounds.