Volumetric, Ultrasonic, Spectroscopic, and Molecular Dynamics Simulations Studies of Molecular Interactions in Binary Mixtures of [Emim][NTf<sub>2</sub>] with 2-Propoxyethanol at Temperatures from 298.15 to 318.15 K

Prathipati, Sowjanya; Aangothu, Sreenivasa Rao; Reddy, M. Srinivasa; Khandapu, Bala Murali Krishna; Bollikolla, Hari Babu

doi:10.1021/acs.jced.0c00138

Cited by 9 publications

(4 citation statements)

References 69 publications

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“…Moreover, in the studied temperature range, that is, (298.15–318.15) K, there is the formation of stable mixed micellar aggregates. This temperature range was selected because of existing literature − to compare to at these temperatures.…”

Section: Resultsmentioning

confidence: 99%

Exploration of Interactions between Pyridoxine HCl (Vitamin B₆) and {Hexadecyltrimethylammonium Bromide + Sodium Cholate (Trihydroxy Bile Salt)} Mixtures at T = (298.15 to 318.15) K: Physicochemical and Spectroscopic Approach

Sohal

Banipal

2021

J. Chem. Eng. Data

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Studies on the interactions of surfactant molecules with watersoluble vitamins have significance in pharmaceutical, biological, and industrial processes. Their mixed micelles can be used as a model for understanding the complex behavior encountered in food and biological assemblies. In this context, self-assembling properties of hexadecyltrimethylammonium bromide, HTAB, and sodium cholate, NaC, and their mixtures at molar fractions, α HTAB = (0.02, 0.04, and 0.13), have been investigated in water as well as in (1, 2, and 3) × 10 −4 mol•kg −1 pyridoxine HCl (aq) (vitamin B 6 ) solutions by employing various techniques. Critical micelle concentration, degree of ionization (g), and standard thermodynamic entities (ΔG 0 m , ΔH 0 m , and ΔS 0 m ) of micellization which state the physicochemical properties of the studied system have been determined from the conductivity measurements at 298.15, 308.15, and 318.15 K. The partial specific volume (φ v ), isentropic compressibility (κ s ), and partial specific isentropic compressibility (φ κ ) were evaluated using the density and sound velocity data. UV−visible absorption and fluorescence emission spectra were recorded for pyridoxine HCl (aq) solutions in the presence of HTAB and NaC and mixed (HTAB + NaC) surfactants at α HTAB = (0.02, 0.04, and 0.13) and at T = 298.15 K. Through dynamic light scattering studies, the hydrodynamic diameters (D h ) of aggregates have been examined.

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Section: Resultsmentioning

confidence: 99%

Exploration of Interactions between Pyridoxine HCl (Vitamin B₆) and {Hexadecyltrimethylammonium Bromide + Sodium Cholate (Trihydroxy Bile Salt)} Mixtures at T = (298.15 to 318.15) K: Physicochemical and Spectroscopic Approach

Sohal

Banipal

2021

J. Chem. Eng. Data

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“…These conformations can be evaluated over time using more robust methodologies such as molecular dynamics (MD) simulations. MD simulations enable the determination of atom and molecule trajectories, where inter-particle forces and the corresponding potential energies are computed by applying interatomic potentials or molecular mechanics force fields [ 111 , 112 ]. Following this protocol, Cojocaru [ 113 ] studied the binding assessment of MB dye to human serum albumin (HSA) and poly (acrylic acid) (PAA) using the complexation-ultrafiltration process.…”

Section: Computational Studiesmentioning

confidence: 99%

Removal of Dyes by Polymer-Enhanced Ultrafiltration: An Overview

et al. 2021

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The current problem of contamination caused by colored industrial effluents has led to the development of different techniques to remove these species from water. One of them, polymer-enhanced ultrafiltration (PEUF), has been systematically studied in this mini review, in which research works from 1971 to date were found and analyzed. Dye retention rates of up to 99% were obtained in several cases. In addition, a brief discussion of different parameters, such as pH, interfering salts, type of polymer, dye concentration, and membrane type, and their influence in dye removal is presented. It was concluded from the above that these factors can be adapted depending on the pollutant to be remediated, in order to optimize the process. Finally, theoretical approaches have been used to understand the intermolecular interactions, and development of the studied technique. In this revision, it is possible to observe that molecular docking, molecular dynamics simulations, density functional theory calculations, and hybrid neural-genetic algorithms based on an evolutionary approach are the most usual approximations used for this purpose. Herein, there is a detailed discussion about what was carried out in order to contribute to the research development of this important science field.

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“…In this context, computational tools can offer useful information to interpret the trends and state structure-activity relationships, as well as allowing researchers to fully explore protein-drug interactions. For instance, molecular dynamics (MD) simulations allow us to identify the interactions occurring along the entire potential-energy curve, by applying interatomic potentials or molecular mechanics force elds 21,22 . Computational docking simulation can help to predict the best orientation and conformation of drug ligands, when bound to Leishmania protein targets.…”

Section: Introductionmentioning

confidence: 99%

Theoretical and Experimental Study of New Dihydroorotate Dehydrogenase and Tryparedoxin Peroxidase Inhibitors: One More Step in the Study of Leishmaniasis Infection

Espinosa-Saez

Robledo

Pineda

et al. 2021

Preprint

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In this study, the viability of new dihydroorotate dehydrogenase and tryparedoxin peroxidase inhibitors is reported. In vitro antileishmanial activity was evaluated using a Leishmania (V) panamensis strain, and the cytotoxicity of the compounds was assessed using U-937 cells. The in vivo therapeutic response was evaluated in golden hamsters (Mesocricetus auratus) experimentally infected with L. (V) panamensis and treated with a 1% topical formulation of compounds 4a–f. On the other hand, in silico studies considering the synthesized compounds were also carried out. All of the compounds showed promising in vitro activity, with mean EC50 effective concentration values ranging from 3.8 µM to 19.3 µM. Likewise, treatment with compounds 4a–f produced improvement in most of the hamsters and cured some; in particular, those treated with compounds 4b, 4c, 4d, and 4f reacted the best. Molecular dynamics (MD) simulations, computational docking, and MM/GBSA studies indicate the promising bioavailability and absorption characteristics of the studied compounds, which are expected to be orally active. In addition, the studied 2-arylquinolines are absorbable at the blood–brain barrier, but not in the gastrointestinal tract. Finally, ADMET properties suggest that these molecules can be safely used as leishmaniasis inhibitors.

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Volumetric, Ultrasonic, Spectroscopic, and Molecular Dynamics Simulations Studies of Molecular Interactions in Binary Mixtures of [Emim][NTf₂] with 2-Propoxyethanol at Temperatures from 298.15 to 318.15 K

Cited by 9 publications

References 69 publications

Exploration of Interactions between Pyridoxine HCl (Vitamin B₆) and {Hexadecyltrimethylammonium Bromide + Sodium Cholate (Trihydroxy Bile Salt)} Mixtures at T = (298.15 to 318.15) K: Physicochemical and Spectroscopic Approach

Exploration of Interactions between Pyridoxine HCl (Vitamin B₆) and {Hexadecyltrimethylammonium Bromide + Sodium Cholate (Trihydroxy Bile Salt)} Mixtures at T = (298.15 to 318.15) K: Physicochemical and Spectroscopic Approach

Removal of Dyes by Polymer-Enhanced Ultrafiltration: An Overview

Theoretical and Experimental Study of New Dihydroorotate Dehydrogenase and Tryparedoxin Peroxidase Inhibitors: One More Step in the Study of Leishmaniasis Infection

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Volumetric, Ultrasonic, Spectroscopic, and Molecular Dynamics Simulations Studies of Molecular Interactions in Binary Mixtures of [Emim][NTf2] with 2-Propoxyethanol at Temperatures from 298.15 to 318.15 K

Cited by 9 publications

References 69 publications

Exploration of Interactions between Pyridoxine HCl (Vitamin B6) and {Hexadecyltrimethylammonium Bromide + Sodium Cholate (Trihydroxy Bile Salt)} Mixtures at T = (298.15 to 318.15) K: Physicochemical and Spectroscopic Approach

Exploration of Interactions between Pyridoxine HCl (Vitamin B6) and {Hexadecyltrimethylammonium Bromide + Sodium Cholate (Trihydroxy Bile Salt)} Mixtures at T = (298.15 to 318.15) K: Physicochemical and Spectroscopic Approach

Removal of Dyes by Polymer-Enhanced Ultrafiltration: An Overview

Theoretical and Experimental Study of New Dihydroorotate Dehydrogenase and Tryparedoxin Peroxidase Inhibitors: One More Step in the Study of Leishmaniasis Infection

Contact Info

Product

Resources

About

Volumetric, Ultrasonic, Spectroscopic, and Molecular Dynamics Simulations Studies of Molecular Interactions in Binary Mixtures of [Emim][NTf₂] with 2-Propoxyethanol at Temperatures from 298.15 to 318.15 K

Exploration of Interactions between Pyridoxine HCl (Vitamin B₆) and {Hexadecyltrimethylammonium Bromide + Sodium Cholate (Trihydroxy Bile Salt)} Mixtures at T = (298.15 to 318.15) K: Physicochemical and Spectroscopic Approach

Exploration of Interactions between Pyridoxine HCl (Vitamin B₆) and {Hexadecyltrimethylammonium Bromide + Sodium Cholate (Trihydroxy Bile Salt)} Mixtures at T = (298.15 to 318.15) K: Physicochemical and Spectroscopic Approach