Molecular Interactions of Some Bioactive Molecules Prevalent in Aqueous Ionic Liquid Solutions at Different Temperatures Investigated by Experimental and Computational Contrivance

Ghosh, Biswajit; Sinha, Anuradha; Roy, Niloy; Rajbanshi, Biplab; Mondal, Modhusudan; Roy, Debadrita; Das, Arindam; Ghosh, Narendra Nath; Dakua, Vikas Kumar; Roy, Mahendra Nath

doi:10.1016/j.fluid.2022.113415

Cited by 12 publications

(26 citation statements)

References 70 publications

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“…BTEAC) in magnitude of Φ v 0 quantitatively, we see that the values of S V * are very small compared to the Φ v 0 values for the above-mentioned two systems. The above-mentioned explanation suggested that the molecular interaction behavior of l -Met with ionic liquid (BTMAC and BTEAC) dominates over l -Met with l -Met in all cases of solutions. , The resultant volume contractions that occurred in the systems echo the hydrophobic interactions in the amino acids by the caging effect of the water molecule or hydrophobic hydration . Values from previous literature show that similar types of links have been identified for homologous series of amino acids in electrolyte solutions in an aqueous medium …”

Section: Resultsmentioning

confidence: 73%

“…33,36 The resultant volume contractions that occurred in the systems echo the hydrophobic interactions in the amino acids by the caging effect of the water molecule or hydrophobic hydration. 37 Values from previous literature show that similar types of links have been identified for homologous series of amino acids in electrolyte solutions in an aqueous medium. 35 Standard uncertainty in T and u (T) = ±0.01 K (confidence level of the measurements is 0.68).…”

Section: S Mmentioning

confidence: 99%

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Exploration of Diverse Interactions of l-Methionine in Aqueous Ionic Liquid Solutions: Insights from Experimental and Theoretical Studies

Majumder

Sinha²,

Ghosh

et al. 2023

ACS Omega

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Here, we have investigated some physicochemical parameters to understand the molecular interactions by means of density (ρ) measurement, measurement of viscosity (η), refractive index(n D ) measurement, and conductance and surface tension measurements between two significant aqueous ionic liquid solutions: benzyl trimethyl ammonium chloride (BTMAC) and benzyl triethyl ammonium chloride (BTEAC) in an aqueous Lmethionine (amino acid) solution. The apparent molar volume (Φ v ), coefficient of viscosity (B), and molar refraction (R M ) have been used to analyze the molecular interaction behavior associated in the solution at various concentrations and various temperatures. With the help of some important equations such as the Masson equation, the Jones−Doles equation, and the Lorentz−Lorenz equation, very significant parameters, namely, limiting apparent molar volumes (Φ v 0 ), coefficient of viscosity (B), and limiting molar refraction (R M 0 ), respectively, are obtained. These parameters along with specific conductance (κ) and surface tension (σ) are very much helpful to reveal the solute−solvent interactions by varying the concentration of solute molecules and temperature in the solution. Analyses of Δμ 1 0# , Δμ 2 0# , TΔS 2 0# , ΔH 2 0#, and thermodynamic data provide us valuable information about the interactions. We note that L-Met in 0.005 molality BTEAC ionic liquid at 308.15 K shows maximum solute−solvent interaction, while L-Met in 0.001 molality BTMAC aqueous solution of ionic liquid at 298.15 K shows the minimum one. Spectroscopic techniques such as Fourier transform infrared (FTIR), 1 H-NMR, and UV−vis also provide supportive information about the interactions between the ionic liquid and L-methionine in aqueous medium. Furthermore, adsorption energy, reduced density gradient (RDG), and molecular electrostatic potential (MESP) maps obtained by the application of density functional theory (DFT) have been used to determine the type of interactions, which are concordant with the experimental observations.

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Section: Resultsmentioning

confidence: 73%

Section: S Mmentioning

confidence: 99%

Exploration of Diverse Interactions of l-Methionine in Aqueous Ionic Liquid Solutions: Insights from Experimental and Theoretical Studies

Majumder

Sinha²,

Ghosh

et al. 2023

ACS Omega

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“…The refractive index ( n D ) calculation is also an important tool to investigate the molecular interactions that occur in the solution. 34 , 55 The molar refraction ( R M ) is calculated with the help of the Lorentz–Lorenz relation. 56 where R M stands for molar refraction, n D for refractive index, M for molar mass, and ρ for density of the solution, respectively.…”

Section: Resultsmentioning

confidence: 99%

Section: ≠mentioning

confidence: 99%

Probing the Molecular Assembly of a Metabolizer Drug with β-Cyclodextrin and Its Binding with CT-DNA in Augmenting Antibacterial Activity and Photostability by Physicochemical and Computational Methodologies

et al. 2022

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The assembly of an inclusion complex in an aqueous medium using a metabolizer drug (dyphylline) as guest and β-cyclodextrin as host has been established, which is extremely appropriate for a variety of applications in modern biomedical sciences. The formation of the inclusion complex is established by 1 H NMR, and surface tension and conductivity measurements demonstrate that the inclusion complex was produced with 1:1 stoichiometry. The thermodynamic parameters based on density, viscosity, and refractive index measurements were used to determine the nature of the complex. This research also forecasts how dyphylline will release in the presence of CT-DNA without any chemical modifications. The produced insertion complex (IC) has a higher photostability due to the drug dyphylline being protected by β-CD. The antibacterial activity of dyphylline greatly improved after complexation and exhibited higher toxicity against Gram-negative (highest against Escherichia coli ) in comparison to Gram-positive bacteria. The encapsulation mode of the dyphylline molecule into the cavity of the β-CD was also investigated using DFT to confirm preliminary results.

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“…Similar trends of observations were found about the molecular interactions between BTBAC with L-valine/L-proline solution system. 67 However, it has been observed from the tables listed above that the values of n D and R M of L-Gln in BTBAC are higher than that of L-Asn in BTBAC solutions. The value of n D and R M of the (L-Gln + aq BTBAC) system is higher compared to that of the (L-Asn + aq BTBAC) system, which suggests that the molecules in the (L-Gln + aq BTBAC) studied system are packed strongly.…”

Section: Refractive Indexmentioning

confidence: 92%

Exploring the Subsistence of Solvation Consequences of l-Asparagine and l-Glutamine Prevailing in Aqueous Ionic Liquid Solutions by Physicochemical and Computational Investigations

Majumder,

Roy,

Roy

et al. 2023

J. Chem. Eng. Data

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In order to comprehend the various properties of two amino acids (AAs), Lasparagine and L-glutamine, we have studied a number of physicochemical parameters, including density (ρ), absolute viscosity (η), refractive index (n D ), conductivity (σ), and surface tension (γ) in the aqueous solution of an ionic liquid (IL), benzyl-tributyl ammonium chloride (BTBAC), in (0.001, 0.003, and 0.005) molalities and five temperatures of 293.15, 298.15, 303.15, 308.15, and 313.15 K at atmospheric pressure of 0.1 MPa. Limiting apparent molar volumes (V φ 0 ) derived from the Masson equation, coefficient of viscosity (B) from the Jones−Doles equation, and limiting molar refraction (R M 0 ) from the Lorentz−Lorenz equation are applied to criticize the molecular interactions involving the AAs and the IL at different concentrations and temperatures. Transfer limiting apparent molar volume, V φ 0 tr , has been calculated to determine the solute−solvent interaction in an aqueous medium. The thermodynamic parameters such as Δμ 1 0⧧ , Δμ 2 0⧧ , ΔS 2 0⧧, and ΔH 2 0⧧ also suggest that the intermolecular interaction in the ground state is more significant compared to that in the transition state of two ternary systems. The UV−vis and 1 H nuclear magnetic resonance spectroscopy data also supported our experimental and theoretical observations. Optimization energy calculation obtained from the computational technique leads to the consequence of stability of the ternary system (IL + AA + H 2 O) at the molecular level.

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Molecular Interactions of Some Bioactive Molecules Prevalent in Aqueous Ionic Liquid Solutions at Different Temperatures Investigated by Experimental and Computational Contrivance

Cited by 12 publications

References 70 publications

Exploration of Diverse Interactions of l-Methionine in Aqueous Ionic Liquid Solutions: Insights from Experimental and Theoretical Studies

Exploration of Diverse Interactions of l-Methionine in Aqueous Ionic Liquid Solutions: Insights from Experimental and Theoretical Studies

Probing the Molecular Assembly of a Metabolizer Drug with β-Cyclodextrin and Its Binding with CT-DNA in Augmenting Antibacterial Activity and Photostability by Physicochemical and Computational Methodologies

Exploring the Subsistence of Solvation Consequences of l-Asparagine and l-Glutamine Prevailing in Aqueous Ionic Liquid Solutions by Physicochemical and Computational Investigations

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