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10.1016/j.saa.2020.119388 http://scihub22266oqcxt.onion/10.1016/j.saa.2020.119388 33503560!7834302!33503560     free     free     free Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 276.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 276.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 276.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 276.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 276.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 310.4 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 377.59999999999997 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Spectrochim+Acta+A+Mol+Biomol+Spectrosc 2021 ; 251 (ä): 119388 Nephropedia Template TP {{tp|p=33503560|t=2021. Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2- (4-oxo-4H-chromen-3-yl)methylidene -hydrazinecarbothioamide (Dimer) - quantum chemical approach |pdf=|usr=}}{{33503560}} gab.com Text Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2- (4-oxo-4H-chromen-3-yl)methylidene -hydrazinecarbothioamide (Dimer) - quantum chemical approach JO: Spectrochim Acta A Mol Biomol Spectrosc http://www.kidney.de/pget.php?&tw=1&pmid=33503560 #FOAvip Prospective antiviral molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide has been probed using Fourier transform infrared (FTIR), FT-Raman and quantum chemical computations. The geometry equilibrium and natural bond orbital analysis have been carried out with density functional theory employing Becke, 3-parameter, Lee-Yang-Parr method with the 6-311G++(d,p) basis set. The vibrational assignments pertaining to different modes of vibrations have been augmented by normal coordinate analysis, force constant and potential energy distributions. Drug likeness and oral activity have been carried out based on Lipinski's rule of five. The inhibiting potency of 2(2E)-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide has been investigated by docking simulation against SARS-CoV-2 protein. The optimized geometry shows a planar structure between the chromone and the side chain. Differences in the geometries due to the substitution of the electronegative atom and intermolecular contacts due to the chromone and hydrazinecarbothioamide were analyzed. NBO analysis confirms the presence of two strong stable hydrogen bonded NHcdots, three dots, centeredO intermolecular interactions and two weak hydrogen bonded CHcdots, three dots, centeredO interactions. The red shift in NH stretching frequency exposed from IR substantiates the formation of NHcdots, three dots, centeredO intermolecular hydrogen bond and the blue shift in CH stretching frequency substantiates the formation of CHcdots, three dots, centeredO intermolecular hydrogen bond. Drug likeness, absorption, distribution, metabolism, excretion and toxicity property gives an idea about the pharmacokinetic properties of the title molecule. The binding energy of the nonbonding interaction with Histidine 41 and Cysteine 145, present a clear view that 2(2E)-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide can irreversibly interact with SARS-CoV-2 protease. Twit Text FOAVip Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2- (4-oxo-4H-chromen-3-yl)methylidene -hydrazinecarbothioamide (Dimer) - quantum chemical approach ????Spectrochim Acta A Mol Biomol Spectrosc http://www.kidney.de/pget.php?&tw=1&pmid=33503560 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33503560 #FOAvip English Wikipedia <ref>{{Cite pmid|33503560}}</ref> Molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-2 molecule (2E)-N-methyl-2- (4-oxo-4H-chromen-3-yl)methylidene -hydrazinecarbothioamide (Dimer) - quantum chemical approach #MMPMID33503560 Jenepha Mary SJ; Pradhan S; James C Spectrochim Acta A Mol Biomol Spectrosc 2021[Apr]; 251 (ä): 119388 PMID33503560show ga Prospective antiviral molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide has been probed using Fourier transform infrared (FTIR), FT-Raman and quantum chemical computations. The geometry equilibrium and natural bond orbital analysis have been carried out with density functional theory employing Becke, 3-parameter, Lee-Yang-Parr method with the 6-311G++(d,p) basis set. The vibrational assignments pertaining to different modes of vibrations have been augmented by normal coordinate analysis, force constant and potential energy distributions. Drug likeness and oral activity have been carried out based on Lipinski's rule of five. The inhibiting potency of 2(2E)-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide has been investigated by docking simulation against SARS-CoV-2 protein. The optimized geometry shows a planar structure between the chromone and the side chain. Differences in the geometries due to the substitution of the electronegative atom and intermolecular contacts due to the chromone and hydrazinecarbothioamide were analyzed. NBO analysis confirms the presence of two strong stable hydrogen bonded NHcdots, three dots, centeredO intermolecular interactions and two weak hydrogen bonded CHcdots, three dots, centeredO interactions. The red shift in NH stretching frequency exposed from IR substantiates the formation of NHcdots, three dots, centeredO intermolecular hydrogen bond and the blue shift in CH stretching frequency substantiates the formation of CHcdots, three dots, centeredO intermolecular hydrogen bond. Drug likeness, absorption, distribution, metabolism, excretion and toxicity property gives an idea about the pharmacokinetic properties of the title molecule. The binding energy of the nonbonding interaction with Histidine 41 and Cysteine 145, present a clear view that 2(2E)-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarbothioamide can irreversibly interact with SARS-CoV-2 protease. |*Antiviral Agents/analysis/chemical synthesis/chemistry/pharmacokinetics[MESH] |*COVID-19 Drug Treatment[MESH] |*Chromones/analysis/chemical synthesis/chemistry/pharmacokinetics[MESH] |*Drugs, Investigational/analysis/chemical synthesis/chemistry/pharmacokinetics[MESH] |*Thiourea/analysis/chemical synthesis/chemistry/pharmacokinetics[MESH] |Computational Chemistry[MESH] |Coronavirus 3C Proteases/*antagonists & inhibitors/metabolism[MESH] |Crystallography, X-Ray[MESH] |Humans[MESH] |Hydrazines/chemistry[MESH] |Hydrogen Bonding[MESH] |Hydrogen/chemistry[MESH] |Models, Molecular[MESH] |Molecular Docking Simulation[MESH] |Molecular Structure[MESH] |Protein Binding[MESH] |Quantum Theory[MESH] |SARS-CoV-2/*drug effects[MESH] |Spectroscopy, Fourier Transform Infrared[MESH] |Spectrum Analysis, Raman[MESH] |Thioamides/analysis/chemical synthesis/chemistry/pharmacokinetics[MESH]Molecular structure, NBO analysis of the hydrogen-bonded interactions,(epmc).pdf DeepDyve Pubget Overpricing