Article
Thermodynamics
Federica D'Aria, Bruno Pagano, Concetta Giancola
Summary: Cyclodextrins (CDs) have been shown to improve the stability, solubility, and bioavailability of various molecules, with low toxicity for different routes of administration. Isothermal titration calorimetry (ITC) is a key method for studying cyclodextrin/guest interaction, providing important thermodynamic parameters simultaneously.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Thermodynamics
Ziga Medos, Isidora Cobanov, Marija Bester-Rogac, Bojan Sarac
Summary: This research paper examines the issues associated with power compensation isothermal titration calorimetry, highlighting the possibility of obtaining different enthalpy values with different instruments and setting parameters. It emphasizes that modern calorimeters' dynamic power compensation mode may lead to overcompensation of heat effects, resulting in experimental results heavily reliant on chosen parameters. To avoid these problems, the paper suggests checking raw signals and conducting experiments with low or disabled power compensation when observing switching effects.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2021)
Article
Chemistry, Multidisciplinary
Tzu-Yi Tai, Fanrui Sha, Xiaoliang Wang, Xingjie Wang, Kaikai Ma, Kent O. Kirlikovali, Shengyi Su, Timur Islamoglu, Satoshi Kato, Omar K. Farha
Summary: This study presents the first systematic investigation on the thermodynamics of protein immobilization in metal-organic frameworks (MOFs). It demonstrates that MOFs provide a hydrophobic stabilizing microenvironment for proteins, leading to an entropically driven encapsulation process. Among a series of Zr-MOFs, pyrene-based NU-1000 exhibits the most favorable encapsulation process for insulin.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Biochemistry & Molecular Biology
Piotr Bonarek, Dorota Mularczyk, Joanna Loch, Marta Dziedzicka-Wasylewska
Summary: In this study, BLG variants with point mutations inside the binding pocket were obtained using a rational approach based on homolog structure alignment. The effect of these mutations on ligand binding thermodynamics was investigated using isothermal titration calorimetry, and circular dichroism spectra of the protein-ligand complexes were analyzed. The findings provide insights into the factors responsible for mutation-induced changes in the thermodynamics of the complexes.
BIOPHYSICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Shilpa Mohanakumar, Namkyu Lee, Simone Wiegand
Summary: In this study, we compared data obtained from the non-equilibrium process of thermal diffusion forced Rayleigh scattering (TDFRS) with data obtained from the equilibrium process of isothermal titration calorimetry (ITC). The results showed that the thermophoretic behavior quantified by the Soret coefficient S_T agreed with the Gibb's free energy Delta G determined in the ITC experiment. We also investigated the influence of fluorescent labeling on the binding behavior and found that the dye had a significant impact.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Review
Pharmacology & Pharmacy
Iago Dillion Lima Cavalcanti, Francisco Humberto Xavier Junior, Nereide Stela Santos Magalhaes, Mariane Cajuba de Britto Lira Nogueira
Summary: Isothermal titration calorimetry (ITC) is a technique for evaluating the thermodynamic profiles of connection between two molecules, allowing the experimental design of nanoparticles systems with drugs and/or biological molecules. In the field of pharmaceutical nanotechnology, ITC has been increasingly used to understand the interaction mechanisms in the formation of nanoparticles and the behavior of nanocarriers in in vivo studies. This technique provides quick and easy results to optimize the formulation process of nano-systems.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Chemistry, Multidisciplinary
Orian Elimelech, Meirav Oded, Daniel Harries, Uri Banin
Summary: Binary compositions of surface ligands significantly improve the colloidal stability and fluorescence quantum yield of nanocrystals (NCs). In this study, the thermodynamics of a ligand exchange reaction of CdSe NCs with alkylthiol mixtures were investigated using isothermal titration calorimetry (ITC). It was found that the interligand interactions determine the clustering patterns of the ligand shell structure. This work provides fundamental insights for the design of smart surfaces in NC-based applications.
Article
Chemistry, Multidisciplinary
Vidar Aspelin, Anna Lidskog, Carlos Solano Arribas, Stefan Hervo-Hansen, Bjorn Stenqvist, Richard Chudoba, Kenneth Warnmark, Mikael Lund
Summary: The consecutive binding of two potassium ions to BCETB in water was studied using experimental and simulation methods. A counterintuitive result was observed, with the enthalpy change associated with the binding of the second ion being more negative than that of the first ion. Further investigation revealed that the conformation of BCETB changes due to the coordination of potassium ions, which is related to the observed difference in enthalpy changes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Biochemistry & Molecular Biology
Eva S. Cobos, Ignacio E. Sanchez, Lucia B. Chemes, Jose C. Martinez, Javier Murciano-Calles
Summary: PDZ domains play a crucial role in cell signaling and cell-cell junctions, being able to recognize various natural targets. The study reveals a basic specificity in each PDZ domain, with host partners mostly being able to bind their corresponding PDZ domain. Additionally, viral ligands show the ability to bind most of the studied PDZ domains, including those not previously described.
Article
Biochemistry & Molecular Biology
Adam Jugl, Miloslav Pekar
Summary: The interactions between hyaluronan and cecropin B were investigated using high-resolution ultrasonic spectroscopy and isothermal titration calorimetry. The study found that the molecular weight of hyaluronan played a significant role in the interactions, particularly the transition between different conformations. In water, interactions were saturated at a molar charge ratio of 1.5, possibly due to steric hinderance or functional group interactions. However, in PBS, no interactions were observed, regardless of the molecular weight of hyaluronan, indicating that the interactions were suppressed at higher ionic strength.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Chemistry, Physical
Jayant Sarolia, Deepak Kumar, Shailesh A. Shah, Pratap Bahadur, Sanjay Tiwari
Summary: This study investigates the effect of sugar incorporation on the micellization behavior of a linear triblock copolymer. The results show that the enthalpy barrier of micellization is reduced in the presence of sugar, leading to a decrease in the Gibbs free energy of micellization. These changes are attributed to the modulation of water structures in the micelle interface microenvironment, emphasizing the role of temperature in regulating copolymer-solvent interactions.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Physics, Multidisciplinary
Monica Corea, Rogelio Jimenez-Juarez, Gabriela Martinez-Mejia, Maria de Jesus Martinez-Ortiz, Jose Manuel del Rio
Summary: The study experimentally analyzed the influence of the stock solution concentration on the geometrical characteristics of the titration curve, and found that the magnitude and shape of the heat titration depend on the stock solution concentration until reaching a limiting value. Qualitative analysis suggested that the limiting value is substance-dependent.
Article
Chemistry, Physical
Mathilde Coquil, Nathalie Boubals, Magali Duvail, Marie-Christine Charbonnel, Jean-Francois Dufreche
Summary: Despite the challenges in describing liquid-liquid extraction due to various organization phenomena, a new methodology combining microcalorimetric measurements and molecular modeling has been proposed to better understand the interactions in these complex fluids.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Orian Elimelech, Omer Aviv, Meirav Oded, Xiaogang Peng, Daniel Harries, Uri Banin
Summary: The surface ligands of semiconductor nanocrystals play a crucial role in their colloidal stability and physicochemical properties. In this study, the impact of the ligand chain backbone structure on the thermodynamics of the exchange reaction for oleate coated CdSe NCs was investigated. The results showed that branched ligands have lower exothermicity and entropy loss compared to linear ligands, due to steric hindrance in ligand packing. The findings suggest that a short, branched ligand with a short branching group located toward the middle of the ligand chain is the most entropic ligand.
Article
Chemistry, Physical
Zhenghui Li, Renjie Xu
Summary: The equilibrium solubility of florasulam in different solvent mixtures was determined experimentally. It was found that high temperature and low water content promoted the dissolution of florasulam. The solubility was correlated with mathematical models and the preferential dissolution of florasulam between water and alcohols was analyzed.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Biochemistry & Molecular Biology
Ali Mehri, Karim Mahnam, Hajar Sirous, Mahmoud Aghaei, Leila Rafiei, Mahboubeh Rostami
Summary: One potential approach for tumor therapy is inhibiting the binding between MDM2 and p53 to reactivate p53 in tumor cells. In this study, Monastrol derivatives were designed as MDM2 inhibitors and evaluated for their cytotoxicity on cancer cells. Compound 5d showed the best inhibitory results in silico and in vitro experiments. These findings suggest that Monastrol derivatives have the potential to be candidates for MDM2 inhibition.
CHEMICAL BIOLOGY & DRUG DESIGN
(2024)