jenepha mary - Academia.edu (original) (raw)
Papers by jenepha mary
Chemical physics impact, Jun 1, 2024
Egyptian Academic Journal of Biological Sciences. B, Zoology, Nov 24, 2022
Agglutinins/lectins are conventionally defined as proteins/ glycoproteins of non-immune origin wi... more Agglutinins/lectins are conventionally defined as proteins/ glycoproteins of non-immune origin with a remarkable ability to specifically and reversibly interact with carbohydrate ligands. Lectins from different sources may essentially exhibit common biological activities. This study was therefore undertaken to survey naturally occurring agglutinins in two species of marine crabs by hemagglutination assay using mammalian erythrocytes. Hemagglutination assay results showed that the hemolymph of the marine crab Grapsus albolineatus showed the highest HA titer with rat erythrocytes. HA titer of the crab Leptodius sanguineus varied from 0 to 32 with all the tested erythrocytes. Among the various tissues of Grapsus albolineatus analyzed for the presence of agglutinins, hemagglutination activity was observed in the hemolymph and hepatopancreas with rat erythrocytes. HA was determined by both male and female crabs of Grapsus albolineatus. HA activity increased with an increase in animal size. Biochemical factors like water, protein and calcium content of the hemolymph did not have any influence on the HA titer.
Polycyclic Aromatic Compounds, Nov 3, 2022
Structure and stability of an inclusion complex formed by Benzocaine (BZC) and β-cyclodextrin (β-... more Structure and stability of an inclusion complex formed by Benzocaine (BZC) and β-cyclodextrin (β-CD) were investigated computationally using different levels of theory. The conformational research based on PM6 method allowed reach two minimum-energy structures: model A and model B. The lowest conformers have been exposed to fully geometry optimization employing four DFT functionals: B3LYP, CAM-B3LYP, M05-2X and M06-2X. The performed DFT calculations have identified the model B, in which the amino group is located at the primary face of β-CD, as the most stable complex by an amount up to −40 kcal/mol. Further, the greater stabilization of model B in respect to model A, has been ascertained through AIM and NBO analyses which clarified the main hydrogen bonds HBs interactions governing the reactivity of BZC inside the hydrophobic cavity of β-CD. Finally, the estimated isotropic 1 H nuclear magnetic shielding constants generated from the gauge-including-atomic-orbital calculation have been analyzed and then compared with the available experimental data.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Apr 1, 2021
Prospective antiviral molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarb... more 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 NH⋯O intermolecular interactions and two weak hydrogen bonded CH⋯O interactions. The red shift in NH stretching frequency exposed from IR substantiates the formation of NH⋯O intermolecular hydrogen bond and the blue shift in CH stretching frequency substantiates the formation of CH⋯O 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.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
Abstract Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- ph... more Abstract Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl)acetamide has been synthesised and characterized by FT-IR and FT-Raman spectra. The equilibrium geometry, natural bond orbital calculations and vibrational assignments have been carried out using density functional B3LYP method with the 6-311G++(d,p) basis set. The complete vibrational assignments for all the vibrational modes have been supported by normal coordinate analysis, force constants and potential energy distributions. A detailed analysis of the intermolecular interactions has been performed based on the Hirshfeld surfaces. Drug likeness has been carried out based on Lipinski's rule and the absorption, distribution, metabolism, excretion and toxicity of the title molecule has been calculated. Antiviral potency of 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro-phenyl) acetamide has been investigated by docking against SARS-CoV-2 protein. The optimized geometry shows near-planarity between the phenyl ring and the pyrimidine ring. Differences in the geometries due to the substitution of the most electronegative fluorine atom and intermolecular contacts due to amino pyrimidine were analyzed. NBO analysis reveals the formation of two strong stable hydrogen bonded N ̶ H···N intermolecular interactions and weak intramolecular interactions C ̶ H···O and N ̶ H···O. The Hirshfeld surfaces and consequently the 2D-fingerprint confirm the nature of intermolecular interactions and their quantitative contributions towards the crystal packing. The red shift in N ̶ H stretching frequency exposed from IR substantiate the formation of N ̶ H···N intermolecular hydrogen bond. Drug likeness and absorption, distribution, metabolism, excretion and toxicity properties analysis gives an idea about the pharmacokinetic properties of the title molecule. The binding energy -8.7 kcal/mol of the nonbonding interaction present a clear view that 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl) acetamide can irreversibly interact with SARS-CoV-2 protease.
Spectroscopy Letters, Sep 11, 2020
Abstract The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazin... more Abstract The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate has been synthesized and subjected to Raman and Fourier transform infrared spectral studies. Optimized parameters of (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate monomer and dimer have been compared with X-ray diffraction data. The existence of hydrogen bonded intramolecular interactions, intermolecular interactions and the hyperconjugative energy leading to the stabilization of the system have been revealed by natural bond orbital analysis. Charge transfer interactions from highest occupied molecular orbital to lowest unoccupied molecular orbital and the observed low energy gap predict the molecule to be more reactive. Molecular electrostatic potential image shows the potential binding site is around the sulfur atom. The spectra have been analyzed and the assignments of the normal modes of vibrations have been carried out with the help of normal coordinate analysis following the scaled quantum chemical force field methodology. The observed spectral shift substantiates the spectral evidence of the intermolecular hydrogen bonding. Molecular docking scores reveal good binding affinity and the inhibition activity of the molecule against dengue viral protein 4c11.
Journal of Biomolecular Structure and Dynamics
Journal of Biomolecular Structure and Dynamics
Theoretical analyses of two phenothiazine derivatives, 10-[3-(dimethylamino)-2-methylpropyl]pheno... more Theoretical analyses of two phenothiazine derivatives, 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile (CYM) and 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol (PAZ) are reported using density functional theory (DFT) and molecular dynamics (MD) simulations. Spectroscopic studies, different electronic and chemical parameters are predicted. Red and yellow in electrostatic potential plot is in rings and oxygen atom in PAZ and C≡N and rings in CYM are sensitive to nucleophilic attacks. The blue in hydrogen atoms refer to electrophilic attack in both PAZ and CYM. Stability of the protein-ligand complex formed with these derivatives and angiotensin-converting enzyme 2 (ACE2) was investigated using MD simulation. Radius of gyration of C-alpha atom of 6VW1 displayed the conformational convergence toward a compact structure leading to stable 6VW1-ligand complex which are also in agreement with root mean square fluctuation (RMSF) values. Localized area predicts reactive sites for Au and H2O molecules interaction with these compounds for further practical applications. Charge density is localized on both molecules and also tries to move toward Au-Au dimer and water molecule and such they are expected to contribute to the sensing performance. Communicated by Ramaswamy H. Sarma.
![Research paper thumbnail of Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide - dimer](https://attachments.academia-assets.com/93886222/thumbnails/1.jpg)
](Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Jan 5, 2021
Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactio... more Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide-dimer
The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazinylidene) ... more The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate has been synthesized and subjected to Raman and Fourier transform infrared spectral studies. Optimized parameters of (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate monomer and dimer have been compared with X-ray diffraction data. The existence of hydrogen bonded intramolecular interactions, intermolecular interactions and the hyperconjugative energy leading to the stabilization of the system have been revealed by natural bond orbital analysis. Charge transfer interactions from highest occupied molecular orbital to lowest unoccupied molecular orbital and the observed low energy gap predict the molecule to be more reactive. Molecular electrostatic potential image shows the potential binding site is around the sulfur atom. The spectra have been analyzed and the assignments of the normal modes of vibrations have been carried out with the help of n...
Journal of Theoretical and Computational Chemistry, 2018
A sensitive colorimetric L-chemosensor 1,3-dimethyl-5-(thien-2-ylmethylene)-pyrimidine-2,4,6-(1[F... more A sensitive colorimetric L-chemosensor 1,3-dimethyl-5-(thien-2-ylmethylene)-pyrimidine-2,4,6-(1[Formula: see text]-trione was developed by Knoevenagel combination of barbituric acid with thiophene aldehyde chelating moiety. The sensor displayed a high colorimetric Cu(II)X2 response; a dramatic methanol color change was recorded depending on anion type ([Formula: see text], Cl[Formula: see text], ClO[Formula: see text], NO[Formula: see text], OAc[Formula: see text], and SO[Formula: see text]. Off-on-off decolorized halochromism of the L-chemosensor/CuBr2 was recorded in an acidic medium. The structure of the L-chemosensor was confirmed by single-crystal X-ray diffraction, elemental analysis, and molecular spectroscopic tools such as UV–Vis, Fourier transform infra-red, 1H, and [Formula: see text]C nuclear magnetic resonance (NMR) spectroscopy. The thermal stability of the L-chemosensor was experimentally evaluated by thermogravimetric analysis. The structural optimized parameters of ...
Journal of Molecular Structure, 2021
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 2020
Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl)acet... more Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl)acetamide has been synthesised and characterized by FT-IR and FT-Raman spectra. The equilibrium geometry, natural bond orbital calculations and vibrational assignments have been carried out using density functional B3LYP method with the 6-311G++(d,p) basis set. The complete vibrational assignments for all the vibrational modes have been supported by normal coordinate analysis, force constants and potential energy distributions. A detailed analysis of the intermolecular interactions has been performed based on the Hirshfeld surfaces. Drug likeness has been carried out based on Lipinski's rule and the absorption, distribution, metabolism, excretion and toxicity of the title molecule has been calculated. Antiviral potency of 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro-phenyl) acetamide has been investigated by docking against SARS-CoV-2 protein. The optimized geometry shows near-pl...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Chemical physics impact, Jun 1, 2024
Egyptian Academic Journal of Biological Sciences. B, Zoology, Nov 24, 2022
Agglutinins/lectins are conventionally defined as proteins/ glycoproteins of non-immune origin wi... more Agglutinins/lectins are conventionally defined as proteins/ glycoproteins of non-immune origin with a remarkable ability to specifically and reversibly interact with carbohydrate ligands. Lectins from different sources may essentially exhibit common biological activities. This study was therefore undertaken to survey naturally occurring agglutinins in two species of marine crabs by hemagglutination assay using mammalian erythrocytes. Hemagglutination assay results showed that the hemolymph of the marine crab Grapsus albolineatus showed the highest HA titer with rat erythrocytes. HA titer of the crab Leptodius sanguineus varied from 0 to 32 with all the tested erythrocytes. Among the various tissues of Grapsus albolineatus analyzed for the presence of agglutinins, hemagglutination activity was observed in the hemolymph and hepatopancreas with rat erythrocytes. HA was determined by both male and female crabs of Grapsus albolineatus. HA activity increased with an increase in animal size. Biochemical factors like water, protein and calcium content of the hemolymph did not have any influence on the HA titer.
Polycyclic Aromatic Compounds, Nov 3, 2022
Structure and stability of an inclusion complex formed by Benzocaine (BZC) and β-cyclodextrin (β-... more Structure and stability of an inclusion complex formed by Benzocaine (BZC) and β-cyclodextrin (β-CD) were investigated computationally using different levels of theory. The conformational research based on PM6 method allowed reach two minimum-energy structures: model A and model B. The lowest conformers have been exposed to fully geometry optimization employing four DFT functionals: B3LYP, CAM-B3LYP, M05-2X and M06-2X. The performed DFT calculations have identified the model B, in which the amino group is located at the primary face of β-CD, as the most stable complex by an amount up to −40 kcal/mol. Further, the greater stabilization of model B in respect to model A, has been ascertained through AIM and NBO analyses which clarified the main hydrogen bonds HBs interactions governing the reactivity of BZC inside the hydrophobic cavity of β-CD. Finally, the estimated isotropic 1 H nuclear magnetic shielding constants generated from the gauge-including-atomic-orbital calculation have been analyzed and then compared with the available experimental data.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Apr 1, 2021
Prospective antiviral molecule (2E)-N-methyl-2-[(4-oxo-4H-chromen-3-yl)methylidene]-hydrazinecarb... more 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 NH⋯O intermolecular interactions and two weak hydrogen bonded CH⋯O interactions. The red shift in NH stretching frequency exposed from IR substantiates the formation of NH⋯O intermolecular hydrogen bond and the blue shift in CH stretching frequency substantiates the formation of CH⋯O 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.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
Abstract Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- ph... more Abstract Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl)acetamide has been synthesised and characterized by FT-IR and FT-Raman spectra. The equilibrium geometry, natural bond orbital calculations and vibrational assignments have been carried out using density functional B3LYP method with the 6-311G++(d,p) basis set. The complete vibrational assignments for all the vibrational modes have been supported by normal coordinate analysis, force constants and potential energy distributions. A detailed analysis of the intermolecular interactions has been performed based on the Hirshfeld surfaces. Drug likeness has been carried out based on Lipinski's rule and the absorption, distribution, metabolism, excretion and toxicity of the title molecule has been calculated. Antiviral potency of 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro-phenyl) acetamide has been investigated by docking against SARS-CoV-2 protein. The optimized geometry shows near-planarity between the phenyl ring and the pyrimidine ring. Differences in the geometries due to the substitution of the most electronegative fluorine atom and intermolecular contacts due to amino pyrimidine were analyzed. NBO analysis reveals the formation of two strong stable hydrogen bonded N ̶ H···N intermolecular interactions and weak intramolecular interactions C ̶ H···O and N ̶ H···O. The Hirshfeld surfaces and consequently the 2D-fingerprint confirm the nature of intermolecular interactions and their quantitative contributions towards the crystal packing. The red shift in N ̶ H stretching frequency exposed from IR substantiate the formation of N ̶ H···N intermolecular hydrogen bond. Drug likeness and absorption, distribution, metabolism, excretion and toxicity properties analysis gives an idea about the pharmacokinetic properties of the title molecule. The binding energy -8.7 kcal/mol of the nonbonding interaction present a clear view that 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl) acetamide can irreversibly interact with SARS-CoV-2 protease.
Spectroscopy Letters, Sep 11, 2020
Abstract The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazin... more Abstract The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate has been synthesized and subjected to Raman and Fourier transform infrared spectral studies. Optimized parameters of (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate monomer and dimer have been compared with X-ray diffraction data. The existence of hydrogen bonded intramolecular interactions, intermolecular interactions and the hyperconjugative energy leading to the stabilization of the system have been revealed by natural bond orbital analysis. Charge transfer interactions from highest occupied molecular orbital to lowest unoccupied molecular orbital and the observed low energy gap predict the molecule to be more reactive. Molecular electrostatic potential image shows the potential binding site is around the sulfur atom. The spectra have been analyzed and the assignments of the normal modes of vibrations have been carried out with the help of normal coordinate analysis following the scaled quantum chemical force field methodology. The observed spectral shift substantiates the spectral evidence of the intermolecular hydrogen bonding. Molecular docking scores reveal good binding affinity and the inhibition activity of the molecule against dengue viral protein 4c11.
Journal of Biomolecular Structure and Dynamics
Journal of Biomolecular Structure and Dynamics
Theoretical analyses of two phenothiazine derivatives, 10-[3-(dimethylamino)-2-methylpropyl]pheno... more Theoretical analyses of two phenothiazine derivatives, 10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile (CYM) and 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol (PAZ) are reported using density functional theory (DFT) and molecular dynamics (MD) simulations. Spectroscopic studies, different electronic and chemical parameters are predicted. Red and yellow in electrostatic potential plot is in rings and oxygen atom in PAZ and C≡N and rings in CYM are sensitive to nucleophilic attacks. The blue in hydrogen atoms refer to electrophilic attack in both PAZ and CYM. Stability of the protein-ligand complex formed with these derivatives and angiotensin-converting enzyme 2 (ACE2) was investigated using MD simulation. Radius of gyration of C-alpha atom of 6VW1 displayed the conformational convergence toward a compact structure leading to stable 6VW1-ligand complex which are also in agreement with root mean square fluctuation (RMSF) values. Localized area predicts reactive sites for Au and H2O molecules interaction with these compounds for further practical applications. Charge density is localized on both molecules and also tries to move toward Au-Au dimer and water molecule and such they are expected to contribute to the sensing performance. Communicated by Ramaswamy H. Sarma.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Jan 5, 2021
Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactio... more Quantum chemical insight into molecular structure, NBO analysis of the hydrogen-bonded interactions, spectroscopic (FT-IR, FT-Raman), drug likeness and molecular docking of the novel anti COVID-19 molecule 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide-dimer
The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazinylidene) ... more The molecular structure of the novel thiosemicarbazide (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate has been synthesized and subjected to Raman and Fourier transform infrared spectral studies. Optimized parameters of (E)-4-[1-(2-carbamothioylhydrazinylidene) ethyl] - phenyl benzoate monomer and dimer have been compared with X-ray diffraction data. The existence of hydrogen bonded intramolecular interactions, intermolecular interactions and the hyperconjugative energy leading to the stabilization of the system have been revealed by natural bond orbital analysis. Charge transfer interactions from highest occupied molecular orbital to lowest unoccupied molecular orbital and the observed low energy gap predict the molecule to be more reactive. Molecular electrostatic potential image shows the potential binding site is around the sulfur atom. The spectra have been analyzed and the assignments of the normal modes of vibrations have been carried out with the help of n...
Journal of Theoretical and Computational Chemistry, 2018
A sensitive colorimetric L-chemosensor 1,3-dimethyl-5-(thien-2-ylmethylene)-pyrimidine-2,4,6-(1[F... more A sensitive colorimetric L-chemosensor 1,3-dimethyl-5-(thien-2-ylmethylene)-pyrimidine-2,4,6-(1[Formula: see text]-trione was developed by Knoevenagel combination of barbituric acid with thiophene aldehyde chelating moiety. The sensor displayed a high colorimetric Cu(II)X2 response; a dramatic methanol color change was recorded depending on anion type ([Formula: see text], Cl[Formula: see text], ClO[Formula: see text], NO[Formula: see text], OAc[Formula: see text], and SO[Formula: see text]. Off-on-off decolorized halochromism of the L-chemosensor/CuBr2 was recorded in an acidic medium. The structure of the L-chemosensor was confirmed by single-crystal X-ray diffraction, elemental analysis, and molecular spectroscopic tools such as UV–Vis, Fourier transform infra-red, 1H, and [Formula: see text]C nuclear magnetic resonance (NMR) spectroscopy. The thermal stability of the L-chemosensor was experimentally evaluated by thermogravimetric analysis. The structural optimized parameters of ...
Journal of Molecular Structure, 2021
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 2020
Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl)acet... more Novel antiviral active molecule 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro- phenyl)acetamide has been synthesised and characterized by FT-IR and FT-Raman spectra. The equilibrium geometry, natural bond orbital calculations and vibrational assignments have been carried out using density functional B3LYP method with the 6-311G++(d,p) basis set. The complete vibrational assignments for all the vibrational modes have been supported by normal coordinate analysis, force constants and potential energy distributions. A detailed analysis of the intermolecular interactions has been performed based on the Hirshfeld surfaces. Drug likeness has been carried out based on Lipinski's rule and the absorption, distribution, metabolism, excretion and toxicity of the title molecule has been calculated. Antiviral potency of 2- [(4,6-diaminopyrimidin-2-yl)sulfanyl]-N-(4-fluoro-phenyl) acetamide has been investigated by docking against SARS-CoV-2 protein. The optimized geometry shows near-pl...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy