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

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Title Statement <p><strong>Structural, spectral, bioactivity, antioxidant and molecular docking (with SARS-CoV-2) analyses on a new synthesized thiosemicarbazide derivative</strong></p>
 
Added Entry - Uncontrolled Name Öztürk, Nuri ; Giresun University, Dereli Vocational School, 28900, Giresun, Turkey
Alaşalvar, Can ; Giresun University, Technical Science Vocational High School, 28100, Giresun, Turkey
Gökce, Halil ; Giresun University, Vocational School of Health Services, 28100, Giresun, Turkey
Güder, Aytaç ; Giresun University, Vocational School of Health Services, 28100, Giresun, Turkey
Menteşe, Emre ; Recep Tayyip Erdogan University, Art and Science Faculty, 53100, Rize, Turkey
Bektaş, Hakan ; Giresun University, Faculty of Art and Science, 28100, Giresun, Turkey
Albay, Canan ; Giresun University, Faculty of Art and Science, 28100, Giresun, Turkey
 
Uncontrolled Index Term Bioactivity, Antioxidant, Molecular Docking, SARS-CoV-2, Thiosemicarbazide
 
Summary, etc. <p style="text-align: justify;">Spectroscopic characterization of theN'-(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 wavenumbers, 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 was 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 (M<sup>pro</sup>) of the title compound has been investigated via the help of a molecular docking study.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2022-08-16 12:31:01
 
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http://op.niscair.res.in/index.php/IJC/article/view/65054
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 61, ##issue.no## 8 (2022): Indian Journal of Chemistry - (IJC)
 
Language Note en