Synthesis, Spectral, Computational and Molecular Docking Studies of 4,5-di(furan-2-yl)-2-phenyl-1-(2-(thiophen-2-yl)ethyl-1H Imidazole Derivatives

A Newly synthesized series of 4,5-di(furan-2-yl)-2-phenyl-1-(2-(thiophen-2-yl)ethyl-1H imidazole dentatives are characterized by FT-IR, ¹H NMR, ¹³C NMR and Mass spectral techniques and upgraded bond parameters were computed by Density Functional Theory (DFT) at B3LYP/6-311++G (d,p) level. The electron density and charge delocalization of the atoms were calculated by NBO, NLO, HOMO–LUMO, and MEP analysis. The HOMO–LUMO energy gap indicates the stability and reactivity of the molecule. The NLO properties of the molecule 1e exhibits 21 times higher hyper Polarizability value than the standard urea. The Molecular docking studies were also carried out using Schrödinger software. The obtained glide score value revealed the (−4.8) effective interaction between the series of compounds with 2VF5 antiviral protein.