dc.contributor.author | Güder, Aytaç | |
dc.contributor.author | Öztürk, Nuri | |
dc.contributor.author | Alaşalvar, Can | |
dc.contributor.author | Gökçe, Halil | |
dc.contributor.author | Menteşe, Emre | |
dc.contributor.author | Bektaş, Hakan | |
dc.contributor.author | Albay, Canan | |
dc.date.accessioned | 2022-11-22T09:25:34Z | |
dc.date.available | 2022-11-22T09:25:34Z | |
dc.date.issued | 2022 | en_US |
dc.identifier.citation | Guder, A., Ozturk, N., Alasalvar, C., Gokce, H., Mentese, E., Bektas, H. & Albay, C. (2022). Structural, spectral, bioactivity, antioxidant and molecular docking (with SARS-CoV-2) analyses on a new synthesized thiosemicarbazide derivative. Indian Journal of Chemistry, 61(8), 878-894. http://doi.org/10.56042/ijc.v61i8.65054 | en_US |
dc.identifier.citation | 10.56042/ijc.v61i8.65054 | en_US |
dc.identifier.issn | 0019-5103 | |
dc.identifier.uri | http://doi.org/10.56042/ijc.v61i8.65054 | |
dc.identifier.uri | https://hdl.handle.net/11436/7105 | |
dc.description.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. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Natl Inst Science Communication & Information Resources-Niscair | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Bioactivity | en_US |
dc.subject | Antioxidant | en_US |
dc.subject | Molecular docking | en_US |
dc.subject | SARS-CoV-2 | en_US |
dc.subject | Thiosemicarbazide | en_US |
dc.title | Structural, spectral, bioactivity, antioxidant and molecular docking (with SARS-CoV-2) analyses on a new synthesized thiosemicarbazide derivative | en_US |
dc.type | article | en_US |
dc.contributor.department | RTEÜ, Fen - Edebiyat Fakültesi, Kimya Bölümü | en_US |
dc.contributor.institutionauthor | Menteşe, Emre | |
dc.identifier.volume | 61 | en_US |
dc.identifier.issue | 8 | en_US |
dc.identifier.startpage | 878 | en_US |
dc.identifier.endpage | 894 | en_US |
dc.relation.journal | Indian Journal of Chemistry | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |