Binary Diffusion Coefficients of Aqueous Straight-Chain Amino Acids at Infinitesimal Concentration and Temperatures from (298.2 to 333.2) K

Yui, Kazuko; Noda, Yuichiro; Koido, Motonobu; Irie, Mai; Watanabe, Izumi; Umecky, Tatsuya; Funazukuri, Toshitaka

doi:10.1021/je301370s

Cited by 17 publications

(6 citation statements)

References 40 publications

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“…1,3,6 The zwitterionic form of GABA diffuses as a spherical entity, whereas the conformational mobility allows it to bind to appropriate acceptors in its extended conformation and has implications for its biological activity. 7,8 Interaction of drugs with biomacromolecules in the receptor sites is an important phenomenon in physiological media, such as blood, membranes, and intra-/extracellular fluids. Xanthine-based drugs, such as caffeine (CAF), are the most widely consumed behaviorally active substance in the world.…”

Section: ■ Introductionmentioning

confidence: 99%

Effect of Caffeine on the Physicochemical Properties of Neurotransmitter GABA: Thermodynamic and Theoretical Approach

et al. 2019

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The density, ρ, and the speed of sound, u, of γ-aminobutyric acid (GABA) in water and in (0.005, 0.01, 0.02, 0.04, and 0.06) mol·kg–1 aqueous caffeine (CAF) solutions were measured at temperatures, T = (293.15–318.15) K and P = 0.1 MPa. The measured data have been used to calculate apparent molar volumes at infinitesimal concentration (V 2,ϕ o), apparent molar isentropic compressibility (K 2,ϕ o), the corresponding transfer parameters, and other derived properties. The negative transfer values suggest the dominance of hydrophobic interactions and the structure-breaking tendency of CAF molecules. UV–visible spectroscopic studies have been carried out, and the shifts in the absorption spectra signify the role of hydrogen-bonding interactions. The structures of GABA and CAF have also been optimized in gas phase and solution phase by employing density functional theory at B3LYP/6-31+G* theoretical level, and the H-bond interactions between the two molecules have been studied. It is observed that there are strong H-bond interactions between GABA and CAF.

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Section: ■ Introductionmentioning

confidence: 99%

Effect of Caffeine on the Physicochemical Properties of Neurotransmitter GABA: Thermodynamic and Theoretical Approach

et al. 2019

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“…Also, many experimental studies about transport properties of GABA have been already performed. Umecky et al and Yui et al measured the binary diffusion coefficient of GABA in infinitesimal aqueous medium at different temperature using Taylor dispersion method [15,16]. Also, viscosity of aqueous solution of GABA was estimated by Romero and Beltron [17].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of structural properties of γ-aminobutyric acid (GABA)

et al. 2021

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The study of structural conformation of Gamma-aminobutyric acid (GABA) exhibits its biological and chemical activities. The GABA molecule is responsible in neurotransmission from one neuron to another neuron and activates the ion channels to pass the chlorine and sodium ions in nerve cells. Its conformation in solid state and gas state are extremely different and it also shows five different conformations in aqueous solution. The study of its structure in such environment can reveal its activity in cellular environment. We have performed the classical molecular dynamics study of this system of GABA in aqueous medium to deal its structure. Radial distribution function (RDF) has been used to study the structural properties of the system. BIBECHANA 18 (2021) 67-74

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“…Water holds a huge significance in all the metabolic processes taking place in our body. Despite the experimental estimation of the diffusion process of GABA 15 , to the best of our knowledge, there has been no molecular dynamics study on the diffusion of GABA in water.…”

Section: Introductionmentioning

confidence: 99%

“…FIG.9. Binary-diffusion coefficient of GABA in water at different temperature obtained from simulation and from literature15 …”

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confidence: 99%

Transport properties of Gamma-Aminobutyric Acid in water

Mishra,

Adhikari

2018

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In the present work, molecular dynamics study of diffusion of Gamma-Aminobutyric acid in water at different temperatures (298.2 K, 303.2 K, 313.2 K, 323.2 K, 333.2 K) have been performed. The solute and solvent is modeled using OPLS-AA platform. The structure of the system is analyzed using RDF of different atom/molecule pairs. In all the cases, at least two or more peaks were obtained which suggests appreciable amount of interaction between atoms and molecules. The self diffusion coefficient of GABA and water is calculated from mean square displacement (MSD) plot using Einstein's relation. Binary diffusion coefficient is obtained from self diffusion coefficient using Darken's relation. Binary diffusion coefficient agrees well with the previously reported experimental data within an error of around 7%. The temperature dependence of self diffusion coefficients of GABA in water follows the Arrhenius behaviour. With the help of Arrhenius plot, we estimate the activation energy. The activation energy of water agrees well with the previously reported experimental data within an error of around 17%.

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Binary Diffusion Coefficients of Aqueous Straight-Chain Amino Acids at Infinitesimal Concentration and Temperatures from (298.2 to 333.2) K

Cited by 17 publications

References 40 publications

Effect of Caffeine on the Physicochemical Properties of Neurotransmitter GABA: Thermodynamic and Theoretical Approach

Effect of Caffeine on the Physicochemical Properties of Neurotransmitter GABA: Thermodynamic and Theoretical Approach

Molecular dynamics study of structural properties of γ-aminobutyric acid (GABA)

Transport properties of Gamma-Aminobutyric Acid in water

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