Synthesis, spectroscopic elucidation (FT-IR, FT-Raman, UV–Vis), electronic properties and biological activities (antimicrobial, docking) of semicarbazide derivative

Abstract The molecule ((E)-1-(2-hydroxy-5-nitrobenzylidene)semicarbazide was synthesized and vibrational spectroscopic investigations have been performed by DFT which is very efficient tool for structural elucidation of bioactive molecules. The experimental and theoretical FT-IR and FT-Raman spectra have been reported together with the assignments of the vibrational modes that supported by PED. HOMO-LUMO analysis has been performed to elucidate charge transfer occurring in the molecule and compared with UV–Vis data. In addition, 2H5NS has been screened for antibacterial process for Gram positive bacteria, Gram negative bacteria and antifungal at two different concentrations of 100 and 200 μg/ml. Docking analysis has been performed to find out the binding affinity and drug activity of the molecule.