Y. Sheena Mary
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View article: Evaluation of antioxidant and anti-inflammatory potential and <i> <u>in silico</u> </i> tyrosinase binding interactions of edaravone derivatives
Evaluation of antioxidant and anti-inflammatory potential and <i> in silico </i> tyrosinase binding interactions of edaravone derivatives Open
Two edaravone derivatives were synthesised and characterised by using several spectral and analytical techniques. The antioxidant activities of these organic compounds were analysed by using HPSA, DPPH and ABTS·+ assays. Anti-inflammatory …
View article: Thermodynamic and Spectroscopic Characterization of Ch₄, Co₂, and Nh₃ Adsorption on Silver Nanoclusters via Dft Methods
Thermodynamic and Spectroscopic Characterization of Ch₄, Co₂, and Nh₃ Adsorption on Silver Nanoclusters via Dft Methods Open
In this study Density Functional Theory (DFT) calculations, carried out using Gaussian 16 are employed to explore the interactions between environmentally significant toxic gas molecules methane (CH4), carbon dioxide (CO2
View article: Synthesis, Characterization and Assessment of Antioxidant and Melanogenic Inhibitory Properties of Edaravone Derivatives
Synthesis, Characterization and Assessment of Antioxidant and Melanogenic Inhibitory Properties of Edaravone Derivatives Open
A series of edaravone derivatives and the corresponding Cu(II) complexes were synthesized and characterized using spectroscopic and analytical techniques such as IR, UV, NMR and elemental analysis. Antioxidant activities of all compounds w…
View article: Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures
Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures Open
View article: Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene) amino]rhodanine – Experimental, DFT and MD analyses in solvents
Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene) amino]rhodanine – Experimental, DFT and MD analyses in solvents Open
View article: Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT
Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT Open
View article: SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster
SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster Open
View article: Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics
Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics Open
In this study, we report the synthesis of a new compound, N4,N4-dimethyl-2-(methylsulfanyl)-N6-(4-phenoxyphenyl)pyrimidine-4,6-diamine (DMS), and its comprehensive analysis through structural and spectroscopic characte…
View article: Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin
Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin Open
View article: CCDC 2113572: Experimental Crystal Structure Determination
CCDC 2113572: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2127802: Experimental Crystal Structure Determination
CCDC 2127802: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids
TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids Open
View article: Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions
Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions Open
View article: Insights into the Adsorption Nature of a Bioactive Anticancer Derivative of Benzenesulfonate on Silver Colloids at Various Concentrations: Experimental and DFT Investigations
Insights into the Adsorption Nature of a Bioactive Anticancer Derivative of Benzenesulfonate on Silver Colloids at Various Concentrations: Experimental and DFT Investigations Open
Density functional theory was used in the present study to report and validate the 4-chloro-2-[(3,5-dichlorophenyl)carbamoyl]phenylbenzenesulfonate’s (CPB) IR, Raman and SERS spectra. The molecular systems, CPB and CPB-Ag6 were initially o…
View article: Adsorption behaviour on silver nanocolloids at various concentrations of a bioactive therapeutic derivative of methylhydrazine: Experimental, DFT and molecular docking investigations
Adsorption behaviour on silver nanocolloids at various concentrations of a bioactive therapeutic derivative of methylhydrazine: Experimental, DFT and molecular docking investigations Open
View article: Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations
Concentration dependent SERS profile of p-tolyl 2-acetamido-3-(4-fluorophenyl)propanoate (AFP) in silver colloidal nanohydrosols: Experimental and DFT investigations Open
View article: The concentration dependent SERS studies of a bioactive 4-chlorobenzylidene derivative: Experimental and DFT investigations
The concentration dependent SERS studies of a bioactive 4-chlorobenzylidene derivative: Experimental and DFT investigations Open
View article: Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative
Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative Open
Surface enhanced Raman scattering (SERS) experiments were used to evaluate the adsorption and orientation of 5‐bromo‐ N ‐[4‐bromo‐3‐(trifluoromethyl)phenyl]‐2‐hydroxybenzamide (BTB) adsorbed on silver colloid and the results were compared …
View article: TD-DFT, DFT and concentration dependent SERS investigations of a bioactive trifluoromethyl derivative in silver colloids
TD-DFT, DFT and concentration dependent SERS investigations of a bioactive trifluoromethyl derivative in silver colloids Open
Various quantities of ( E )-4-methoxy- N '-(2-(trifluoromethyl)benzylidene) benzohydrazide (EMT) adsorbed on colloidal silver nanoparticles were studied using SERS and results were compared to the normal Raman spectrum. DFT calculations we…
View article: DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide’s adsorption in silver hydrosols at various concentrations
DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide’s adsorption in silver hydrosols at various concentrations Open
View article: SERS spectroscopy for the therapeutic N-butyl-2-isonicotinoylhydrazine-1-carboxamide in silver nanocolloids at different concentrations: Experimental and DFT investigations
SERS spectroscopy for the therapeutic N-butyl-2-isonicotinoylhydrazine-1-carboxamide in silver nanocolloids at different concentrations: Experimental and DFT investigations Open
View article: Synthesis, crystal structure, molecular dynamics, docking and in-vitro studies of cyclododecanonethiosemicarbazone, a promising anti tuberculosis agent
Synthesis, crystal structure, molecular dynamics, docking and in-vitro studies of cyclododecanonethiosemicarbazone, a promising anti tuberculosis agent Open
Cyclododecanonethiosemicarbazone (CDT), crystallises in triclinic crystal system in spacegroup P-1 having unit cell parameters as a = 5.6152(2)Å, b = 8.3747(4) Å, c = 16.1901(7) Å, α = 91.186(2)°, β = 90.880(2)° and γ = 108.014(2)°, V = 72…
View article: SERS spectra of a bioactive carboximidamide derivative at different concentrations: Experimental and DFT investigations
SERS spectra of a bioactive carboximidamide derivative at different concentrations: Experimental and DFT investigations Open
View article: Concentration dependent SERS study of a bioactive methylsulfonyl derivative
Concentration dependent SERS study of a bioactive methylsulfonyl derivative Open
View article: CCDC 2129691: Experimental Crystal Structure Determination
CCDC 2129691: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: <scp>DFT</scp> investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib
<span>DFT</span> investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib Open
Two anticancer drugs, lenvatinib (LNTB) and regorafenib (RGFB) are evaluated for their solvent effects, wavefunction reactivity properties and different chemical descriptors by means of theoretical methods. Potential energy surface scan st…
View article: CCDC 2107761: Experimental Crystal Structure Determination
CCDC 2107761: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using <scp>DFT</scp>, wavefunction analysis and <scp>MD</scp> simulations
Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using <span>DFT</span>, wavefunction analysis and <span>MD</span> simulations Open
Lung cancer is a kind of cancer with high morbidity and mortality rate, making it one of the most dangerous tumors to humanity's health and existence. Wavefunction dependent reactivity analysis, atom in molecule (AIM) and molecular dynamic…
View article: Solvent Dependency of Adsorption of Mercaptopurine on CC, AlN and BN Nanotubes and the Evaluation of Noncovalent Interactions
Solvent Dependency of Adsorption of Mercaptopurine on CC, AlN and BN Nanotubes and the Evaluation of Noncovalent Interactions Open
The performance of nanotubes (NT) of carbon (CC), aluminium-nitrogen (AlN) and boron-nitrogen (BN) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated by means of theoretical approach. The calculated negative values of ad…
View article: Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent
Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent Open
The spectroscopic, solvent effects, reactivity and MD simulations of N'-[(1E)-(2,6-dichlorophenyl-methylidene]adamantane-1-carbohydrazide (DMC) are reported. Solvation free energies of DMC in chloroform, ethanol and acetonitrile are −21.96…