Abstract

A novel compound, 2-(1-methyl-3-(o-tolyl)ureido)-N-(o-tolyl)acetamide (compound 4), was successfully synthesized and comprehensively characterized using FT-IR, H-1-NMR, C-13-NMR, 2D-NMR, HRMS, and UV-Vis spectroscopy, confirming its structural integrity. DFT calculations performed at the B3LYP level of theory further elucidated its electronic configuration, revealing a HOMO-LUMO energy gap of 4.47 eV, indicative of high kinetic stability and low chemical reactivity. Molecular electrostatic potential (MESP) mapping identified the C = O group as the primary electrophilic site, while C-H regions exhibited nucleophilic tendencies, highlighting potential interaction hotspots. Fukui function analysis pinpointed the most reactive atomic centers, with N26 (0.096) as the preferred nucleophilic site, C8 (1.611) as the primary electrophilic center, and C8 (0.801) as the most susceptible position for radical attack. Additionally, protein-ligand interaction studies with bovine gamma globulin (BGG) demonstrated a favorable and spontaneous binding event, supported by a calculated Gibbs free energy (Delta G) of -32.69 kJ mol(-1). These findings collectively provide critical insights into the compound's structural stability, reactive potential, and biomolecular affinity.