Record Details

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

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Structural, spectral, bioactivity, antioxidant and molecular docking (with SARS-CoV-2) analyses on a new synthesized thiosemicarbazide derivative
 
Creator Güder, Aytaç
Öztürk, Nuri
Alaşalvar, Can
Gökce, Halil
Menteşe, Emre
Bektaş, Hakan
Albay, Canan
 
Subject Bioactivity
antioxidant
molecular docking
SARS-CoV-2
thiosemicarbazide
 
Description 878-894
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.
 
Date 2022-08-16T08:36:40Z
2022-08-16T08:36:40Z
2022-08
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/60295
https://doi.org/10.56042/ijc.v61i8.65054
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.61(08) [AUG 2022]