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

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 lg/ml. Docking analysis has been performed to find out the binding affinity and drug activity of the molecule. (c) 2020 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the National Conference on Material Science.

Automated summary

Vibrational spectroscopy of a synthesized molecule was investigated using DFT, providing insight into its structural elucidation. The molecule's antibacterial and drug activities were evaluated through screening and docking analysis.