期刊
MATERIALS TODAY-PROCEEDINGS
卷 50, 期 -, 页码 2847-2852出版社
ELSEVIER
DOI: 10.1016/j.matpr.2020.09.569
关键词
DFT; FT-IR; HOMO-LUMO; UV-Vis; Docking
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.
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.
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