Article
Biotechnology & Applied Microbiology
Shams T. A. Islam, Jie Zhang, Fabio Tonin, Renske Hinderks, Yanthi N. Deurloo, Vlada B. Urlacher, Peter-Leon Hagedoorn
Summary: Lignin valorization through laccase catalysis can release aromatic products, but different enzymes exhibit significant variations in conversion efficiency and rate. Trametes versicolor laccase follows Michaelis-Menten kinetics in converting Kraft lignin, with specific thermodynamic and kinetic parameters, making it a promising tool for guiding enzymatic lignin valorization strategies.
BIOTECHNOLOGY AND BIOENGINEERING
(2022)
Article
Chemistry, Physical
Pablo F. Garrido, Margarida Bastos, Adrian Velazquez-Campoy, Alfredo Amigo, Philippe Dumas, Angel Pineiro
Summary: The injection of air into an isothermal titration calorimeter's sample cell allows for accurate determination of the surface tension of the target liquid, despite the periodic contribution from bubbles. The new algorithm successfully identifies and analyzes these contributions, improving the analysis of calorimetric signals.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(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
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
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
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, Multidisciplinary
Fanrui Sha, Tzu-Yi Tai, Madeleine A. Gaidimas, Florencia A. Son, Omar K. Farha
Summary: Isothermal titration calorimetry (ITC) is a technique for measuring the thermodynamic parameters of binding events, which has applications not only in biological macromolecules but also in synthetic systems like metal-organic frameworks (MOFs). Utilizing ITC in MOFs can provide insights into small molecule adsorption mechanisms and the formation of MOF-based composite materials through non-covalent interactions, with specific experimental considerations discussed. Furthermore, underexplored research directions related to MOFs that could benefit from ITC are highlighted.
Article
Polymer Science
Jacek J. Walkowiak, Rohit Nikam, Matthias Ballauff
Summary: The effective charge of highly charged polyelectrolytes is significantly lowered by a condensation of counterions. This effect is more pronounced for divalent ions. Our study on dendritic polyglycerol sulfate (dPGS) demonstrates that the interactions between dPGS and divalent ions (Mg2+ and Ca2+) show no ion specificity but clear competition between monovalent and divalent ions. These findings support the latest theoretical studies and indicate the sequential replacement of monovalent ions with divalent ions.
Article
Chemistry, Applied
Wei Liao, Emilie Dumas, Abdelhamid Elaissari, Adem Gharsallaoui
Summary: This study investigated the formation mechanism of multilayer emulsions in oil-in-water systems by using isothermal titration calorimetry (ITC) and dynamic light scattering (DLS) techniques. The results showed that ITC could provide more accurate information about the polymer concentration effect. The titration experiment confirmed that low methoxyl pectin (LMP) mainly bound sodium caseinate (CAS)-coated droplets through electrostatic forces, and stable multilayer emulsions were obtained by titrating CAS-stabilized droplets into LMP.
FOOD HYDROCOLLOIDS
(2023)
Article
Biochemistry & Molecular Biology
Mimosa Sillanpaa, Marica T. T. Engstroem, Petri Taehtinen, Rebecca J. J. Green, Jarmo Kapyla, Anu Nareaho, Maarit Karonen
Summary: Plant tannins have anthelmintic and antiparasitic activities and can be used as complementary nutrients alongside commercial anthelmintics. The interactions between tannins and anthelmintics are limited and can have both synergistic and antagonistic effects depending on the tannin type and method used. Hydrolysable tannins can directly interact with the anthelmintic thiabendazole, and this interaction is strengthened by increasing the number of free galloyl groups and the overall molecular flexibility of tannins.
Article
Chemistry, Applied
Paola Peluso, David Landy, Lamia Nakhle, Roberto Dallocchio, Alessandro Dessi, Sulaiman Krait, Antonio Salgado, Bezhan Chankvetadze, Gerhard K. E. Scriba
Summary: The complex formation between daclatasvir and gamma-CD or TM-beta-CD was studied using isothermal titration calorimetry and molecular modeling. The results showed that a 2:1 complex was predominantly formed with gamma-CD, while a 1:1 complex was formed to a lesser extent. In contrast, the TM-beta-CD complex had a stoichiometry of 1:1. The complex formation with gamma-CD did not require dissociation of the daclatasvir dimer and had a binding constant of 1.67x10^7 M-2, while the weak TM-beta-CD complex required dissociation of the daclatasvir dimer and had a binding constant of 371 M-1.
CARBOHYDRATE POLYMERS
(2023)
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, Physical
Falin He, Shanshan Chu, Ning Sun, Xiangxiang Li, Mingyang Jing, Jingqiang Wan, Wansong Zong, Jingchun Tang, Rutao Liu
Summary: Acrylamide interacts with lysozyme under physiological conditions, affecting the structure and function of lysozyme by unfolding polypeptide chains and decreasing alpha-helical content. The interaction is primarily driven by acrylamide's interactions with lysozyme's tryptophan and tyrosine residues, and directly affects the enzyme's active center and fluorescence sensitization phenomenon.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Polymer Science
Thomas Baetz, Marcel Enke, Stefan Zechel, Martin D. Hager, Ulrich S. Schubert
Summary: The selective complexation of metal ions plays a key role in developing versatile supramolecular architectures, and the incorporation of orthogonal binding concepts into polymeric matrices has been investigated. By utilizing end-functionalized poly(N-isopropylacrylamide) carrying zinc-porphyrin and a terpyridine ligand, the polymer can simultaneously interact with different ligands, showcasing successful transfer of orthogonality into functional polymeric architecture.
MACROMOLECULAR CHEMISTRY AND PHYSICS
(2021)
Article
Chemistry, Medicinal
Lisa Samuelsen, Rene Holm, Christian Schonbeck
Summary: The study investigated the effects of 11 buffers and ionic strength on the binding between bile salt taurochenodeoxycholate and ionic sulfobutylether-I3-cyclodextrin. It was found that both ionic strength and competitive binding influenced the stability constant of the complexes. Different buffers had varied impacts on the stability constant of the complexes, with carboxylic acid buffers decreasing the stability constant relative to changes in ionic strength.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2021)
Review
Chemistry, Medicinal
Rafael Barbas, Antonio Llinas, Rafel Prohens
Summary: Sildenafil, a drug used for the treatment of erectile dysfunction, is one of the most prescribed drugs for sexual performance in the western world. Crystallographers have discovered and characterized multiple forms of sildenafil crystals, including polymorphs, hydrates, solvates, salts, and cocrystals, making it one of the most diverse multicomponent crystal drugs in the pharmaceutical sciences field.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2022)
Article
Chemistry, Analytical
Maria A. Tapia, Rui Gusmao, Clara Perez-Rafols, Xavier Subirats, Nuria Serrano, Zdenek Sofer, Jose Manuel Diaz-Cruz
Summary: This study demonstrates that exposing BP-based working electrodes to normal ambient conditions can enhance the performance of voltammetric sensing applications, with oxidized BP-SPCE showing improved analytical performance. The results highlight the potential of preparing and using BP-based sensors in normal ambient settings, with promising applications under physiological conditions.
Article
Pharmacology & Pharmacy
Hanan Fael, Rafael Barbas, Rafel Prohens, Clara Rafols, Elisabet Fuguet
Summary: A new cocrystal of Norfloxacin with enhanced solubility was successfully synthesized using a solvent-mediated transformation experiment. The dissolution rate of the cocrystal was found to be approximately 10 times higher than that of Norfloxacin alone. The dissolution behavior of Norfloxacin was influenced by the dissolution at pH 2.0.
Article
Chemistry, Analytical
Paula Clares, Clara Perez-Rafols, Nuria Serrano, Jose Manuel Diaz-Cruz
Summary: In this work, a simple, fast, sensitive, and low-cost method using a screen-printed carbon electrode (SPCE) was developed for the simultaneous determination of AA, PA, DX, and CF in both pharmaceutical formulations and environmental samples. The method exhibited linear dependence between the oxidative peak current and concentration, with low detection limits and good recoveries.
Article
Chemistry, Analytical
Gul Sirin Ustabasi, Clara Perez-Rafols, Nuria Serrano, Jose Manuel Diaz-Cruz
Summary: The simultaneous determination of iron and copper using an unmodified screen printed carbon electrode and the complexation with o-phenanthroline assisted by the reducing agent ferrocyanide was successfully achieved. This method has low detection limits and a wide linear response range, allowing for the avoidance of interference between iron and copper and the simultaneous determination of low and high metal concentrations typically found in the environment. Analysis of a certified wastewater reference material confirmed the precision and accuracy of the proposed method.
MICROCHEMICAL JOURNAL
(2022)
Article
Crystallography
Rafael Barbas, Dafne de Sande, Merce Font-Bardia, Rafel Prohens, Antonio Frontera
Summary: This work revises the crystal structure of the orthorhombic polymorph of the coupling reagent Oxyma, and reveals the presence of H-bonding and pi-hole interactions in the solid state. The study rationalizes the observed interactions using molecular electrostatic potential surfaces and characterizes them using two methodologies based on the electron density topology.
Article
Electrochemistry
Maria A. Tapia, Clara Perez-Rafols, Jan Pastika, Rui Gusmao, Nuria Serrano, Zdenek Sofer, Jose Manuel Diaz-Cruz
Summary: By drop-casting an exfoliated layered beta-antimony suspension, a modified screen-printed electrode called 2D Sb SPCE was created. It was used to simultaneously determine Pb(II) and Cd(II) through differential pulse anodic stripping voltammetry. The 2D Sb SPCE demonstrated excellent analytical performance with detection limits of 0.3 and 2.7 μg/L for Pb(II) and Cd(II) respectively, as well as a linear response range from 1.1 to 128.3 μg/L for Pb(II) and 9.1 to 132.7 μg/L for Cd(II).
ELECTROCHIMICA ACTA
(2022)
Article
Chemistry, Analytical
G. Sirin Ustabasi, Julio Bastos-Arrieta, Clara Perez-Rafols, Nuria Serrano, Jose Manuel Diaz-Cruz
Summary: This paper discusses the potential application of spectroelectrochemistry (SEC) in reflection mode using screen-printed electrodes. The Fe(III)/Fe(II) - orthophenanthroline system is used as a model to study the electrochemical generation and consumption of a strongly absorbing substance. Various quantification methods, including cyclic voltammetry and chronoamperometric experiments, are explored. One interesting finding is that the absorbance evolves with the square root of time at a constant potential, which shows promise for the determination of Fe(III) ions at the micromolar level.
MICROCHEMICAL JOURNAL
(2022)
Article
Pharmacology & Pharmacy
Rafael Barbas, Hanan Fael, Samuel Lee, Rebeca Ruiz, Christopher A. Hunter, Elisabet Fuguet, Clara Rafols, Rafel Prohens
Summary: A computational screening methodology based on intermolecular interaction energies was applied to discover new solid forms of Adefovir Dipivoxyl. Three new cocrystals with resorcinol, orcinol, and hydroquinone were synthesized and characterized. The cocrystals of orcinol and resorcinol showed significantly improved dissolution rates at stomach conditions and faster penetration into organic membranes compared to the single solid form.
Article
Chemistry, Physical
Rafael Barbas, Lidia Bofill, Vineet Kumar, Rafel Prohens, Antonio Frontera
Summary: The crystal structure of the natural dietary compound pterostilbene and phenanthroline cocrystal is reported. The cocrystal forms various supramolecular synthons through H-bonding and C-H···π interactions, with a focus on the parallel face-to-face stacking of the phenanthroline rings, which is a rare feature. Cooperativity effects between H-bonding and aromatic interactions were studied to understand the formation of this unique π-stacking mode.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Analytical
Maria A. Tapia, Clara Perez-Rafols, Filipa M. Oliveira, Rui Gusmao, Nuria Serrano, Zdenek Sofer, Jose Manuel Diaz-Cruz
Summary: A two-dimensional Sb-modified screen-printed carbon nanofibers electrode (2D Sb-exf-SPCNFE) was developed to enhance the determination of Cd(II) and Pb(II) by stripping voltammetry, utilizing the synergistic effect between the two nanomaterials. The surface morphology of the 2D Sb-exf-SPCNFE was analyzed and compared to other modified and bare electrodes. The 2D Sb-exf-SPCNFE exhibited improved analytical parameters and higher sensitivities compared to other sensors, and was successfully applied to detect Cd(II) and Pb(II) traces in a certified estuarine water sample.
Article
Chemistry, Multidisciplinary
Rafel Prohens, Rafael Barbas, Beatriz G. de la Torre, Fernando Albericio, Antonio Frontera
Summary: This article reports on the crystal structure and properties of Oxyma-B, an important racemization suppressor for peptide synthesis. Through a combination of experimental and computational methods, the solid-state landscape and hydration tendency of this substance have been revealed.
Article
Chemistry, Multidisciplinary
Rafael Barbas, Anna Portell, Christopher A. Hunter, Rafel Prohens, Antonio Frontera
Summary: New cocrystals of bosentan with succinic acid, resorcinol, and 4-hydroxybenzoic acid have been discovered through a virtual/experimental cocrystal screening. The X-ray structure of the bosentan/succinic acid cocrystal reveals a network of H-bonds and various other interactions, which have been studied energetically. Notably, the succinic acid molecules establish an energetically significant lpMIDLINE HORIZONTAL ELLIPSIS pi interaction with one of the pyrazine rings of bosentan.
Article
Chemistry, Multidisciplinary
Rafael Barbas, Merce Font-Bardia, Dafne de Sande, Antonio Frontera, Rafel Prohens
Summary: This work presents a computational and experimental analysis of the crystal structure of cancer drug tipiracil hydrochloride. The crystal structure reveals a complex network of hydrogen bonds and investigates the assembly of hydrogen and halogen bonds.
Article
Chemistry, Multidisciplinary
Rafael Barbas, Merce Font-Bardia, Alfredo Ballesteros, Gemma Arsequell, Rafel Prohens, Antonio Frontera
Summary: This study conducted a combined computational and crystallographic analysis of iododiflunisal, revealing static discrete disorder in the solid state and the formation of typical R2(2)(8) centrosymmetric dimers. Additionally, the presence of iodine facilitated the formation of halogen bonds and halogen-halogen contacts, as observed in the crystal packing.
