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Meiqi Niu, Ying Wang, Yanbin Jia, Junjing Wang, Shuming Zhong, Jiabao Lin, Yao Sun, Ling Zhao, Xiaojin Liu, Li Huang, Ruiwang Huang
Major depressive disorder (MDD) and bipolar disorder (BD) are severe psychiatric diseases with overlapping symptomatology. Although previous studies reported abnormal brain structures in MDD or BD patients, the disorder-specific underlying neural mechanisms remain poorly understood. The purpose of this study was to investigate the whole-brain gray matter morphological patterns in unmedicated patients with MDD or BD and to identify the shared and disease-specific brain morphological alterations in these two disorders...
January 11, 2017: EBioMedicine
Ajeet Singh, Poulami Datta, Lalit M Pandey
Various metal ions are recently implicated in protein aggregates and are associated with numerous neurodegenerative diseases. In the present work, we have scrutinized the effect of stoichiometric variation of Cu(II) on BSA fibrillation at physiological pH 7.4 through Thioflavin-T dye binding study, residual protein concentration, Fourier Transform Infrared spectroscopy (FTIR), Dynamic Light Scattering (DLS), Atomic Force Microscopy (AFM) and Isothermal Titration Calorimetry (ITC). Fibrillation kinetics was studied through ThT fluorescence, which illustrated dependency on stoichiometric ratio of Cu(II)...
January 17, 2017: International Journal of Biological Macromolecules
Marissa A McKercher, Deborah S Wuttke
Isothermal titration calorimetry (ITC) has emerged as a leading approach in the characterization of protein/ligand interactions. This technique measures the heat change of a system upon binding of a ligand to a biomolecule, and thereby requires no immobilization, intrinsic fluorescence, or labeling of any kind of either species. If properly designed, a single experiment can not only measure the binding affinity, but also determine additional binding and thermodynamic parameters, including the enthalpy, entropy, and the stoichiometry of the interaction...
2017: Methods in Molecular Biology
Giulio Navarra, Pascal Zihlmann, Roman P Jakob, Katia Stangier, Roland C Preston, Said Rabbani, Martin Smiesko, Bea Wagner, Timm Maier, Beat Ernst
Uropathogenic E. coli exploit the PapG-II adhesin for infecting host cells of the kidney; moreover, the expression of PapG-II located at the tip of bacterial pili has been correlated with the onset of pyelonephritis in humans, a potentially life-threatening condition. It was envisaged that the blocking of PapG-II, and thus bacterial adhesion, embodies a viable therapeutic alternative to conventional antibiotic treatment. Within our search for potent PapG-II antagonists, we observed an increase in affinity when tetrasaccharide 1, the natural ligand of PapG-II in human kidneys, was elongated to hexasaccharide 2, although the additional Siaα(2-3)Gal extension is not in direct contact with the lectin...
January 11, 2017: Chembiochem: a European Journal of Chemical Biology
Hiwa Saeed, Ibrahim Saeed, Niklaas Buurma, Jim Antony Thomas
With the long-term aim of enhancing the binding properties of dinuclear RuII-based DNA light-switch complexes, a series of eight structurally related mono- and dinuclear systems are reported in which the linker of the bridging ligand has been modulated. These tethered systems have been designed to explore issues of steric demand at the binding site and the thermodynamic cost of entropy loss upon binding. An analysis of detailed spectroscopic and isothermal titration calorimetry (ITC) studies on the new complexes reveal that one of the linkers produces a dinuclear systems that binds to duplex DNA with an affinity (Kb > 107 M-1) that is higher than its corresponding monometallic complex and is the highest affinity for a non-threading bis-intercalating metal complex...
January 10, 2017: Chemistry: a European Journal
Katarzyna Bartold, Agnieszka Pietrzyk-Le, Tan-Phat Huynh, Zofia Iskierko, Marta I Sosnowska, Krzysztof Noworyta, Wojciech Lisowski, Francesco Maria Enrico Sannicolo, Silvia Cauteruccio, Emanuela Licandro, Francis D'Souza, Wlodzimierz Kutner
A new strategy of simple, inexpensive, rapid, and label-free single nucleotide polymorphism (SNP) detection using robust chemosensors with piezomicrogravimetric (PM), SPR, or capacitive impedimetry (CI) signal transduction is reported. Using these chemosensors, selective detection of a genetically relevant oligonucleotide under FIA conditions within 2 min is accomplished. An invulnerable to non-specific interaction molecularly imprinted polymer (MIP) with electrochemically synthesized probes of hexameric 2,2'-bithien-5-yl DNA analogs discriminating single purine-nucleobase mismatch at room temperature was used...
January 10, 2017: ACS Applied Materials & Interfaces
Sonja Sorensen, Mark Wildgust, Nishan Sengupta, Cristina Trambitas, Joris Diels, Suzy van Sanden, Yingxin Xu, Emily Dorman
PURPOSE: Treatment options for patients with relapsed or refractory chronic lymphocytic leukemia (R/R CLL) are limited. Until recently, few effective treatment options existed, and even with the advent of new agents, studies evaluating comparative efficacy are scarce. In the Ibrutinib Versus Ofatumumab in Patients With Relapsed or Refractory Chronic Lymphocytic Leukemia (RESONATE) Phase III study, ibrutinib, an oral, once-a-day, first-in-class covalent Bruton tyrosine kinase inhibitor, improved progression-free survival (PFS) and overall survival (OS) compared with ofatumumab (PFS hazard ratio [HR] = 0...
January 3, 2017: Clinical Therapeutics
Chun Pong Tam, Albert C Fahrenbach, Anders Björkbom, Noam Prywes, Enver Cagri Izgu, Jack W Szostak
Origins of life hypotheses often invoke a transitional phase of nonenzymatic template-directed RNA replication prior to the emergence of ribozyme-catalyzed copying of genetic information. Here, using NMR and ITC, we interrogate the binding affinity of guanosine 5'-monophosphate (GMP) for primer-template complexes when either another GMP, or a helper oligonucleotide, can bind downstream. Binding of GMP to a primer-template complex cannot be significantly enhanced by the possibility of downstream monomer binding, because the affinity of the downstream monomer is weaker than that of the first monomer...
January 18, 2017: Journal of the American Chemical Society
Yurou Sang, Rui Zhang, Walter R P Scott, A Louise Creagh, Charles A Haynes, Suzana K Straus
U24 is a protein found in both roseoloviruses Human Herpes Virus type 6 and 7 (HHV-6 and HHV-7), with an N-terminus that is rich in prolines (PY motif in both HHV-6A and 7; PxxP motif in HHV-6A). Previous work has shown that the interaction between U24 and WW domains is important for endocytic recycling of T-cell receptors, but a cognate ligand was never identified. In this contribution, data was obtained from pull-downs, ITC, NMR and molecular dynamics simulations to show that a specific interaction exists between U24 and Nedd4 WW domains...
January 4, 2017: Scientific Reports
Makhdora Almuziny, Charlotte Decker, Dong Wang, Patrick Gerard, Nishanth Tharayil
Environmental stress hinders growth of plants and commonly results in the accumulation of carbon-based defense compounds. However, the dynamics of nitrogen (N)-containing defense compounds are less predictable under environmental stress. The impact of nutrient deficiency on plant defenses that require the metabolic conversion of a less toxic compound to a more potent toxin is even more poorly understood. We evaluated the effects of nitrogen (N) and potassium (K) deficiency and simulated herbivory on the concentration of metabolites including glucosinolates (GSLs), on the conversion of GSLs to more toxic isothiocyanates (ITCs), and on the activity of myrosinase (MYR) in leaves of Brassica juncea and Brassica nigra...
January 3, 2017: Journal of Chemical Ecology
Anna Riabtseva, Leonid I Kaberov, Jan Kučka, Anna Bogomolova, Petr Stepanek, Sergey K Filippov, Martin Hruby
We report on the physicochemical properties and self-assembly behavior of novel efficient pH-sensitive nanocontainers based on the Food and Drug Administration-approved anionic polymer Eudragit L100-55 (poly(methacrylic acid-co-ethyl acrylate) 1:1) and nonionic surfactant Brij98. The features of the interaction between Eudragit L100-55 and Brij98 at different pH values and their optimal ratio for nanoparticle formation were studied using isothermal titration calorimetry. The influence of the polymer-to-surfactant ratio on the size and structure of particles was studied at different pH values using dynamic light scattering and small-angle X-ray scattering methods...
January 12, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
Borja Gómez-González, Vitor Francisco, Rodrigo Montecinos, Luis García-Río
The selective binding behavior of a trimethylammonium-derived pillar[5]arene towards different guests in aqueous media and under neutral conditions is reported. Although it is known that this macrocycle has the capability to form complexes with guests, we anticipate that the intrinsic pillar shape of the macrocycle with two positively charged rims should allow a diversity of binding modes. The three guests were selected based on their charge and size. The inclusion binding modes and the affinity of the macrocycle to form host-guest complexes were determined by ITC and NMR techniques...
January 3, 2017: Organic & Biomolecular Chemistry
Luke Bell, Lisa Methven, Carol Wagstaff
Seven accessions of Eruca sativa ("salad rocket") were subjected to a randomised consumer assessment. Liking of appearance and taste attributes were analysed, as well as perceptions of bitterness, hotness, pepperiness and sweetness. Consumers were genotyped for TAS2R38 status to determine if liking is influenced by perception of bitter compounds such as glucosinolates (GSLs) and isothiocyanates (ITCs). Responses were combined with previously published data relating to phytochemical content and sensory data in Principal Component Analysis to determine compounds influencing liking/perceptions...
May 1, 2017: Food Chemistry
P Haris, Varughese Mary, P Aparna, K V Dileep, C Sudarsanakumar
Curcumin is a natural phytochemical from the rhizoma of Curcuma longa, the popular Indian spice that exhibits a wide range of pharmacological properties like antioxidant, anticancer, anti-inflammatory, antitumor, and antiviral activities. In the published literatures we can see different studies and arguments on the interaction of curcumin with DNA. The intercalative binding, groove binding and no binding of curcumin with DNA were reported. In this context, we conducted a detailed study to understand the mechanism of recognition of dimethylsulfoxide-solubilized curcumin by DNA...
December 5, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Miguel A D Neves, Sladjana Slavkovic, Zachary R Churcher, Philip E Johnson
Multisite ligand binding by proteins is commonly utilized in the regulation of biological systems and exploited in a range of biochemical technologies. Aptamers, although widely utilized in many rationally designed biochemical systems, are rarely capable of multisite ligand binding. The cocaine-binding aptamer is often used for studying and developing sensor and aptamer-based technologies. Here, we use isothermal titration calorimetry (ITC) and NMR spectroscopy to demonstrate that the cocaine-binding aptamer switches from one-site to two-site ligand binding, dependent on NaCl concentration...
December 25, 2016: Nucleic Acids Research
Mauricio Arias, Elmar J Prenner, Hans J Vogel
Biological membranes play an important role in determining the activity and selectivity of antimicrobial host defense peptides (AMPs). Several biophysical methods have been developed to study the interactions of AMPs with biological membranes. Isothermal titration calorimetry and differential scanning calorimetry (ITC and DSC, respectively) are powerful techniques as they provide a unique label-free approach. ITC allows for a complete thermodynamic characterization of the interactions between AMPs and membranes...
2017: Methods in Molecular Biology
Michele Dalponte, David A Coomes
Forests are a major component of the global carbon cycle, and accurate estimation of forest carbon stocks and fluxes is important in the context of anthropogenic global change. Airborne laser scanning (ALS) data sets are increasingly recognized as outstanding data sources for high-fidelity mapping of carbon stocks at regional scales.We develop a tree-centric approach to carbon mapping, based on identifying individual tree crowns (ITCs) and species from airborne remote sensing data, from which individual tree carbon stocks are calculated...
October 2016: Methods in Ecology and Evolution
Krzysztof Kaliszewski, Marta Strutyńska-Karpińska, Agnieszka Zubkiewicz-Kucharska, Beata Wojtczak, Paweł Domosławski, Waldemar Balcerzak, Tadeusz Łukieńczuk, Zdzisław Forkasiewicz
BACKGROUND: The most appropriate surgical procedure for multinodular goiter (MNG) remains under debate. Incidental thyroid carcinoma (ITC) is often identified on histopathological examination after thyroidectomy performed for presumed benign MNG. AIM OF THE STUDY: The aim of the study was to determine the value of radical surgery for MNG patients considering the prevalence of ITC diagnosed postoperatively. MATERIALS AND METHODS: We conducted retrospective analysis of the medical records of 2,306 patients surgically treated for MNG between 2008 and 2013 at one center...
2016: PloS One
Asta Zubrienė, Alexey Smirnov, Virginija Dudutienė, David D Timm, Jurgita Matulienė, Vilma Michailovienė, Audrius Zakšauskas, Elena Manakova, Saulius Gražulis, Daumantas Matulis
The goal of rational drug design is to understand structure-thermodynamics correlations in order to predict the chemical structure of a drug that would exhibit excellent affinity and selectivity for a target protein. In this study we explored the contribution of added functionalities of benzenesulfonamide inhibitors to the intrinsic binding affinity, enthalpy, and entropy for recombinant human carbonic anhydrases (CA) CA I, CA II, CA VII, CA IX, CA XII, and CA XIII. The binding enthalpies of compounds possessing similar chemical structures and affinities were found to be very different, spanning a range from -90 to +10 kJ mol(-1) , and are compensated by a similar opposing entropy contribution...
December 21, 2016: ChemMedChem
Guangyue Bai, Hui Wu, Pengxiao Lou, Yujie Wang, Marieta Nichifor, Kelei Zhuo, Jianji Wang, Margarida Bastos
Understanding the thermodynamics of formation of biocompatible aggregates is a key factor in the bottom up approach to the development of novel types of drug carriers and their structural tuning using small amphiphilic molecules. We chose an anionic amphiphilic and biocompatible polymer that consists of a dextran and grafted cholic acid pendants, randomly distributed along the dextran backbone, with a degree of substitution (DS) of 15 mol% (designated Dex-15CACOONa). The thermodynamics of interaction and phase behavior of mixtures of this polyelectrolyte and a cationic gemini surfactant hexanediyl-α,ω-bis(dodecyldimethylammonium bromide) (C12C6C12Br2) or its monomer surfactant dodecyltrimethylammonium bromide (DTAB) in aqueous solution were characterized by isothermal titration calorimetry (ITC) and turbidity, together with cryogenic transmission electron microscopy (Cryo-TEM)...
January 4, 2017: Physical Chemistry Chemical Physics: PCCP
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