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10.1080/07391102.2021.1887764 http://scihub22266oqcxt.onion/10.1080/07391102.2021.1887764 33594957!ä!33594957 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 245.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (14): 6642-6655 Nephropedia Template TP {{tp|p=33594957|t=2022. Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative |pdf=|usr=}}{{33594957}} gab.com Text Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33594957 #FOAvip The structural, spectroscopic and electronic properties of 4-(4-nitrophenyl)-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione have been analyzed by using single crystal X-ray diffraction (SCXRD), (1)H and (13)C NMR chemical shifts and FT-IR spectroscopic methods both theoretically and experimentally. The tautomeric (thiol and thione) energetic analysis results, structural optimization parameters (bond lengths and angles), vibrational wavenumbers, proton and carbon NMR chemical shifts, 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 quantum chemical method with 6-311++G(2d,2p) basis set to compare with the experimental results. The computed geometry parameters, vibrational wavenumbers, and NMR chemical shifts have been in good agreement with the experimental results. It should be noted that the radical scavenging activities of the title compound have been evaluated by using different test methods i.e. 2,2-Diphenyl-1-picrylhydrazyl (DPPH), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) (ABTS). According to obtained results, the title compound displayed DPPH (SC(50) 19.42 +/- 0.11 mug/mL), DMPD (SC(50) 21.13 +/- 0.08 mug/mL) and ABTS (SC(50) 38.17 +/- 0.25 mug/mL) scavenging activities. Also, these results have been compared with Butylated hydroxyanisole (BHA), Rutin (RUT) and Trolox (TRO) used as standard compounds. The physicochemical, pharmacokinetic, and toxicity features of the compound have been determined by using drug-likeness and in silico ADMET investigations. The interaction results with SARS-CoV-2 main protease (M(pro)) of the title ligand compound have been analyzed via the help of molecular docking study. Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33594957 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33594957 #FOAvip English Wikipedia <ref>{{Cite pmid|33594957}}</ref> Synthesis, structural, spectral, antioxidant, bioactivity and molecular docking investigations of a novel triazole derivative #MMPMID33594957 Alasalvar C; Ozturk N; Gokce H; Guder A; Mentese E; Bektas H J Biomol Struct Dyn 2022[Sep]; 40 (14): 6642-6655 PMID33594957show ga The structural, spectroscopic and electronic properties of 4-(4-nitrophenyl)-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione have been analyzed by using single crystal X-ray diffraction (SCXRD), (1)H and (13)C NMR chemical shifts and FT-IR spectroscopic methods both theoretically and experimentally. The tautomeric (thiol and thione) energetic analysis results, structural optimization parameters (bond lengths and angles), vibrational wavenumbers, proton and carbon NMR chemical shifts, 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 quantum chemical method with 6-311++G(2d,2p) basis set to compare with the experimental results. The computed geometry parameters, vibrational wavenumbers, and NMR chemical shifts have been in good agreement with the experimental results. It should be noted that the radical scavenging activities of the title compound have been evaluated by using different test methods i.e. 2,2-Diphenyl-1-picrylhydrazyl (DPPH), N,N-dimethyl-p-phenylenediamine (DMPD) and 2,2'-azino-bis-(3-ethylbenzothiazoline-6-sulfonate) (ABTS). According to obtained results, the title compound displayed DPPH (SC(50) 19.42 +/- 0.11 mug/mL), DMPD (SC(50) 21.13 +/- 0.08 mug/mL) and ABTS (SC(50) 38.17 +/- 0.25 mug/mL) scavenging activities. Also, these results have been compared with Butylated hydroxyanisole (BHA), Rutin (RUT) and Trolox (TRO) used as standard compounds. The physicochemical, pharmacokinetic, and toxicity features of the compound have been determined by using drug-likeness and in silico ADMET investigations. The interaction results with SARS-CoV-2 main protease (M(pro)) of the title ligand compound have been analyzed via the help of molecular docking study. Communicated by Ramaswamy H. Sarma. |*Antioxidants/pharmacology[MESH] |*COVID-19[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Quantum Theory[MESH] |SARS-CoV-2[MESH] |Spectrophotometry, Ultraviolet[MESH] |Spectroscopy, Fourier Transform Infrared[MESH] |Spectrum Analysis, Raman[MESH] |Thiones[MESH]Synthesis, structural, spectral, antioxidant, bioactivity and molecula(epmc).pdf DeepDyve Pubget Overpricing