Structural, spectral, bioactivity, antioxidant and molecular docking (with SARS-CoV-2) analyses on a new synthesized thiosemicarbazide derivative


Guder A., ÖZTÜRK N., ALAŞALVAR C., GÖKCE H., MENTEŞE E., BEKTAŞ H., ...More

INDIAN JOURNAL OF CHEMISTRY, vol.61, no.8, pp.878-894, 2022 (Peer-Reviewed Journal) identifier

  • Publication Type: Article / Article
  • Volume: 61 Issue: 8
  • Publication Date: 2022
  • Doi Number: 10.56042/ijc.v61i8.65054
  • Journal Name: INDIAN JOURNAL OF CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded, Scopus, Academic Search Premier, Chemical Abstracts Core
  • Page Numbers: pp.878-894
  • Keywords: Bioactivity, antioxidant, molecular docking, SARS-CoV-2, thiosemicarbazide, HIRSHFELD SURFACE-ANALYSIS, SPECTROSCOPIC FT-IR, SPECTROPHOTOMETRIC DETERMINATION, LASER-RAMAN, HOMO-LUMO, DFT, NMR, COMPLEXES, REAGENT, SEMICARBAZIDES

Abstract

Spectroscopic characterization of the N'-(4-nitrophenylcarbonothioyl) nicotinohydrazide molecule has been studied using both experimental (X-ray diffraction and IR spectroscopy) and quantum mechanical methods. The tautomeric energetic analysis, structural optimization parameters (bond lengths and angles), vibrational wave numbers, UV-Vis. parameters, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) analyses and Molecular Electrostatic Potential (MEP) surface have been calculated by using DFT/B3LYP method with 6-311++G(2d,2p) level of theory to compare with the experimental results. The radical scavenging activity of the synthesized new compound has been evaluated using three different test methods. For this purpose, 2,2'-azino-bis-(3- ethylbenzothiazoline-6-sulfonate) (ABTS), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity tests has been done. The pharmacokinetic, physicochemical, and toxicity properties have been defined by using drug-likeness and in silico ADMET studies. The interaction characterization with SARS-CoV-2 main protease (Mpro) of the title compound has been investigated via the help of a molecular docking study.