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., ...Daha Fazla

INDIAN JOURNAL OF CHEMISTRY, cilt.61, sa.8, ss.878-894, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 61 Sayı: 8
  • Basım Tarihi: 2022
  • Doi Numarası: 10.56042/ijc.v61i8.65054
  • Dergi Adı: INDIAN JOURNAL OF CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core
  • Sayfa Sayıları: ss.878-894
  • Anahtar Kelimeler: 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
  • Recep Tayyip Erdoğan Üniversitesi Adresli: Evet

Özet

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.