Synthesis, Spectral techniques, X-ray Crystal structure, DFT method, Hirshfeld surface analysis and Molecular docking studies of 1-(furan-2-yl)methyl)-4,5-diphenyl-2-(p-tolyl)-1H-imidazole

•Novel synthesis of 1-(furan-2-yl)methyl)-4,5-diphenyl-2-(p-tolyl)-1H-imidazole.•New compound are effectively characterized by spectral techniques.•Single crystal X-ray crystallographic and Hirshfeld surface analysis have been discussed.•MEP, NLO, NBO and Thermodynamic properties have been discussed.•Molecular docking studies were carried out with antibacterial and anticancer proteins. We have synthesized a novel 1-(furan-2-yl)methyl)-4,5-diphenyl-2-p-tolyl-1H-imidazole (FMDI) molecule. The structure of these compound were confirmed by IR, 1H and 13C NMR spectral techniques. The compound was also confirmed by single crystal XRD. The geometry of the synthesized compound were examined by density functional theory (DFT) method at B3LYP/6-31G (d, p) level of theory. The optimized geometrical parameters obtained by DFT calculation are in good agreement with single crystal XRD data. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO–LUMO energies describe the charge transfer takes place within the molecule. Molecular Electrostatic Potential map (MEP) was studied for predicting the reactive sites. The reported FMDI molecule used as a potential NLO material since it has high µβ0 value. Thermodynamic parameter like entropy, enthalpy and heat capacity are calculated and these values are increased with increasing the temperature due to the enhancement of vibrational intensities. The anti-bacterial and anti-cancer activities of these compound were studied using molecular docking studies. The molecular docking results revealed that the FMDI compound exhibit more binding energies -11.69kcal/mol and 15.40kcal/mol when compared to the standard drug Ciprofloxacin and Mitomycin. [Display omitted]