Molecular structure, vibrational spectra, RDG, biological activities and experimental and theoretical investigation: N-(4-(−4-(2-(4- Hydroxyphenyl)-4, 5-diphenyl-1H-imidazol-1-yl) phenylsulphonyl) phenyl) acetamide

A novel imidazole derivative, N-(4-(−4-(2-(4-Hydroxyphenyl)-4,5-diphenyl-1H-imidazol-1-yl) phenylsulphonyl) phenyl) acetamide acronyms as a NHIA, has been reckoned using quantum chemical calculations with B3LYP/6-31G (d, p) and 6–311++G (d, p) basis sets. Gaussian 09 W software was used to optimize the molecular shape and vibrational spectra theoretically. The IR and Raman spectra of the NHIA compound were recorded in order to conduct the experimental investigations. The functional groups assignment and fundamental vibrations were done by based on the potential energy distribution (PED). The molecular properties, including bond length, bond angle, and dihedral angle, were computed using an identical level of theoretical analysis. In addition, HOMO – LUMO gap, molecular electrostatic potential (MEP) and Mulliken charge calculations conducted to assess the charge transfer occurring inside the molecules and identify the reactive regions of the molecules. Topological analysis was done for the header molecule to know the weak interaction. Molecular docking is used to analyze the biological activity of the NHIA molecule. The distribution of torsional angles in a protein structure is viewed by the Ramachandran plots of the molecules. The biological impact has been determined based on the predicted outcomes of molecular docking.