Thermodynamics of a model biological reaction: A comprehensive combined experimental and theoretical study

Emel′yanenko, Vladimir N.; Yermalayeu, Andrei V.; Voges, Matthias; Held, Christoph; Sadowski, Gabriele; Verevkin, Sergey P.

doi:10.1016/j.fluid.2016.01.035

Cited by 21 publications

(17 citation statements)

References 32 publications

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“…In the case of trans-cinnamic acid, the melting temperature (406.9 ± 0.2 K) and enthalpy (22.1 ± 0.2 kJ mol À1 ) obtained in this work are consistent with the average literature data (T m ¼ 405.7 ± 0.7 K and D m H ¼ 23.1 ± 1.5 kJ mol À1 ). For ferulic acid, the melting temperature obtained in this work (445.8 ± 0.2 K) is very close to the average melting temperature calculated from literature (445.7 ± 1.2 K), being closer to the value reported by Emel'yanenko et al [47]. The melting enthalpy (38.4 ± 0.2 kJ mol À1 ), however, is higher than the literature average (D m H ¼ 33.9 ± 1.5 kJ mol À1 ).…”

Section: Melting Propertiessupporting

confidence: 91%

Solid-liquid phase equilibrium of trans-cinnamic acid, p-coumaric acid and ferulic acid in water and organic solvents: Experimental and modelling studies

Vilas-Boas

Alves

Brandão

et al. 2020

Fluid Phase Equilibria

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The solubility of the trans isomers of cinnamic acid, p-coumaric acid and ferulic acid was measured in water and seven organic solvents (methanol, ethanol, 1-propanol, 2-propanol, 2-butanone, ethyl acetate and acetonitrile), at 298.2 K and 313.2 K, using the analytical shake-flask technique. The melting temperatures and enthalpies of the solutes were studied by differential scanning calorimetry, while solute solid structures were identified by powder and single X-ray diffraction.The NRTL-SAC model was applied to calculate the solubility of trans-cinnamic acid and trans-ferulic acid in pure solvents. For trans-p-coumaric acid, the NRTL-SAC was combined with the Reference Solvent Approach, as the solute melting properties could not be determined. The global average relative deviations (ARD) were 32% and 41%, in the correlation and prediction stages, respectively. The Abraham solvation model was also applied. The global ARD were 20% for correlation and 29% for predictions, which can be considered very satisfactory results for these semi-predictive models.

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Section: Melting Propertiessupporting

confidence: 91%

Solid-liquid phase equilibrium of trans-cinnamic acid, p-coumaric acid and ferulic acid in water and organic solvents: Experimental and modelling studies

Vilas-Boas

Alves

Brandão

et al. 2020

Fluid Phase Equilibria

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“…In contrast, the apparent quantities

K_{x}

and

K_{normalM}^{m}

are concentration‐dependent. Considering enzymatic reactions, many studies exist that show how the concentration influences the reaction equilibrium and the reaction kinetics . At first glance, this might be unexpected given the fact that concentrations of reacting agents of enzymatic reactions are usually lower than a few m m .…”

Section: Effect Of Cosolvents On Enzymatic Reactions and The Importamentioning

confidence: 99%

Crowders and Cosolvents—Major Contributors to the Cellular Milieu and Efficient Means to Counteract Environmental Stresses

et al. 2017

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The free energy and conformational landscape of biomolecular systems as well as biochemical reactions depend not only on temperature and pressure, but also on the particular solution conditions. Such conditions include the effects of cosolvents (for example osmolytes) and macromolecular crowding, which are crucial components to understand the energetics and kinetics of biological processes in living system. Such conditions are also important for the understanding of many debilitating diseases, such as those where misfolding and amyloid formation of proteins are involved. Moreover, understanding their effects on biomolecular processes is prerequisite for designing industrially relevant enzymatic reactions, which seldom take place under neat conditions. Here, we review and discuss experimental and theoretical studies on the characterization of cosolvent and crowding induced effects in biologically relevant systems, approaching even the complexity of living organisms. In particular, we focus on cosolvent and crowding effects on the conformational equilibrium and folding kinetics of proteins and nucleic acids as well as on enzymatic reactions, including their effects on the temperature and pressure dependence of these processes. By presenting a few representative examples, we show how such effects are unveiled and described in thermodynamic and kinetic terms.

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“…Thus, the use of state-of-the-art equations of state has been proposed that explicitly account for specific interactions in biomolecule solutions (hydrogen bonding, charge interactions). Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) turned out to be a promising tool for modeling activity coefficients in biological solutions. − Previous works have shown that PC-SAFT allowed quantitative modeling of the aqueous solubility of amino acids, ,,, osmolytes or urea, ,, sugars or sugar alcohols, , and other biomolecules. − Applying PC-SAFT to reaction equilibria of enzymatic reactions yielded satisfying results. ,− PC-SAFT was also applied successfully to predict densities, solubilities, and vapor–liquid equilibria of systems containing ILs. ,, …”

Section: Introductionmentioning

confidence: 99%

Influence of pH Value and Ionic Liquids on the Solubility of l-Alanine and l-Glutamic Acid in Aqueous Solutions at 30 °C

et al. 2016

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The solubility of the amino acids L-alanine and L-glutamic acid and its sodium salt (sodium L-glutamate monohydrate) in aqueous solutions at 30 °C and atmospheric pressure was investigated in the pH range between 3 and 9 and in the presence of the ionic liquids (ILs) 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([bmim][OTf]) and choline dihydrogencitrate ([ch][dhcit]) at pH 7. The solubility of L-alanine and L-glutamic acid in the solutions without IL was measured by UV spectroscopy and with a gravimetrical method. In the presence of an IL HPLC-analysis was applied. The solid phases were characterized using Raman spectroscopy and powder X-ray diffraction to distinguish the amino acids from their salts. While the solubility of L-alanine did not depend on pH within the considered pH range, the solubility of L-glutamic acid strongly increased with increasing pH. Below pH 6.2 the solid phase was characterized to be L-glutamic acid, while sodium L-glutamate monohydrate was found to be the solid at pH higher than 6.2. It could be observed that the solubility of sodium L-glutamate monohydrate was comparatively high, and increased with increasing pH. Upon addition of the ILs under investigation ([bmim][OTf]) and [ch][dhcit]) the solubility of L-alanine and L-glutamic acid was decreased. Original PC-SAFT was applied to predict the solubility of L-alanine and L-glutamic acid (and its sodium salt) in water, with and without the ILs under consideration, at the experimental conditions with quantitative agreement to the experimental data.

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Thermodynamics of a model biological reaction: A comprehensive combined experimental and theoretical study

Cited by 21 publications

References 32 publications

Solid-liquid phase equilibrium of trans-cinnamic acid, p-coumaric acid and ferulic acid in water and organic solvents: Experimental and modelling studies

Solid-liquid phase equilibrium of trans-cinnamic acid, p-coumaric acid and ferulic acid in water and organic solvents: Experimental and modelling studies

Crowders and Cosolvents—Major Contributors to the Cellular Milieu and Efficient Means to Counteract Environmental Stresses

Influence of pH Value and Ionic Liquids on the Solubility of l-Alanine and l-Glutamic Acid in Aqueous Solutions at 30 °C

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