Structural Characterization, Computational Analysis, NCI, and Molecular Docking Studies of Bi-Imidazole-Based Heterocycles Synthesized via ZnO Nanocatalysis

This article presents a comparative analysis of two novel imidazole-based heterocyclic compounds: 4-(2-(4-fluorophenyl)- 4,5-diphenyl- 1 H-imidazol-1-yl)-2,3- dimethyl-1-phenyl-1,2-dihydropyrazol-5-one (4C) and 4-(2-(4-chlorophenyl)-4,5-diphenyl-1 H-imidazol-1-yl)-2,3-dimethyl-1-phenyl-1,2-dihydropyrazol-5-one (4D). Structural elucidation was carried out using a combination of experimental techniques, including NMR, FT-IR, FT-Raman, mass spectrometry, and UV–visible spectroscopy. DFT calculations supported the structural features, which were validated by combined spectroscopic analyses. Their electronic structure, reactive sites, and non-covalent interactions were all revealed by computational investigations. With docking studies showing strong binding affinities towards target proteins (2PD3, 1P9G, and 4IK7), both compounds demonstrated noteworthy antimicrobial activity. These findings show that the synthesised compounds have the potential to be excellent candidates for additional biological analysis.