SYNTHESIS, ANTIMICROBIAL ACTIVITY, DFT AND MOLECULAR DOCKING STUDIES OF 4'-(2-(4-CHLOROPHENYL)-1H-PHENANTHRO[9,10-D]IMIDAZOL-1-YL)-[1,1'-BIPHENYL]-4-AMINE

In this study, 4'-(2-(4-chlorophenyl)-1H-phenanthro[9,10-d]imidazol-1-yl)[1,1'-biphenyl]-4-amine was synthesized and characterized using various spectroscopic techniques, including FT-IR and NMR. The antimicrobial activity of the synthesized compound was evaluated against a range of bacterial and fungal strains. The results demonstrated significant inhibitory effects, suggesting potential pharmaceutical applications. To gain deeper insight into the molecular properties, Density Functional Theory calculations were performed at the B3LYP/6-311G(d,p) level to investigate the electronic structure, frontier molecular orbitals, global reactivity descriptors, and molecular electrostatic potential maps. The optimized structure and electronic parameters provided valuable information regarding the compound's stability and reactivity. Furthermore, molecular docking studies were conducted to evaluate the binding interactions of the synthesized compound with key biological target of 5IIP protein structure from Staphylococcus aureus. The docking results demonstrated strong binding affinity, supporting the compound's potential as an antimicrobial agent. The combination of experimental and computational approaches confirms the biological significance of the synthesized compound and highlights its potential for further development as a promising drug candidate in antimicrobial therapy