bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chemical Interrogation of the Malaria Kinome
Authors: Derbyshire Emily R. , Zuzarte‐Luís Vanessa , Magalhães Andreia D. , Kato Nobutaka , Sanschagrin Paul C. , Wang Jinhua , Zhou Wenjun , Miduturu Chandrasekhar V. , Mazitschek Ralph , Sliz Piotr , Mota Maria M. , Gray Nathanael S. , Clardy Jon 
Published: August 2014

AbstractMalaria, an infectious disease caused by eukaryotic parasites of the genus Plasmodium, afflicts hundreds of millions of people every year. Both the parasite and its host utilize protein kinases to regulate essential cellular processes. Bioinformatic analyses of parasite genomes predict at least 65 protein kinases, but their biological functions and therapeutic potential are largely unknown. We profiled 1358 small‐molecule kinase inhibitors to evaluate the role of both the human and the malaria kinomes in Plasmodium infection of liver cells, the parasites' obligatory but transient developmental stage that precedes the symptomatic blood stage. The screen identified several small molecules that inhibit parasite load in liver cells, some with nanomolar efficacy, and each compound was subsequently assessed for activity against blood‐stage malaria. Most of the screening hits inhibited both liver‐ and blood‐stage malaria parasites, which have dissimilar gene expression profiles and infect different host cells. Evaluation of existing kinase activity profiling data for the library members suggests that several kinases are essential to malaria parasites, including cyclin‐dependent kinases (CDKs), glycogen synthase kinases, and phosphoinositide‐3‐kinases. CDK inhibitors were found to bind to Plasmodium protein kinase 5, but it is likely that these compounds target multiple parasite kinases. The dual‐stage inhibition of the identified kinase inhibitors makes them useful chemical probes and promising starting points for antimalarial development.
Highly Efficient Fluorescent Interstrand Photo‐crosslinking of DNA Duplexes Labeled with 5‐Fluoro‐4‐thio‐2′‐O‐methyluridine
Authors: Nowak‐Karnowska Joanna , Chebib Ziad , Milecki Jan , Franzen Stefan , Skalski Bohdan 
Published: August 2014

AbstractThe formation of a fluorescent photoadduct between 5‐fluoro‐4‐thiouridine (FSU), in the sequence context 5′‐AFSUA‐3′ and incorporated into a synthetic oligonucleotide either at its 3′‐ or 5′‐end, and one of the thymines of the TAT motif in a complementary target DNA strand led to photo‐crosslinking of the two strands for several oligonucleotide constructs. Enzymatic digestion, MS, UV, and fluorescence spectral analyses of the interstrand crosslinked oligonucleotides revealed the identity of the thymidine that participates in the photo‐crosslinking reaction as well as the diastereomeric structures of the crosslinks. The proposed pathways of interstrand photo‐crosslinking are supported by experiments with isotopically labeled oligonucleotide constructs and visualized by means of molecular dynamics simulations.
Participation in a 9‐month selected physical exercise programme enhances psychological well‐being in a prison population
Authors: Battaglia Claudia , di Cagno Alessandra , Fiorilli Giovanni , Giombini Arrigo , Borrione Paolo , Baralla Francesca , Marchetti Marco , Pigozzi Fabio 
Published: August 2014

AbstractBackgroundThere is general population evidence that physical exercise is effective in reducing the risk of depression and has positive effects on mood. Some prisons encourage exercise, but there is no evidence specific to this group on its benefits or the relative merits of different programmes.AimsTo test the effect of physical exercise on the psychological well‐being of prisoners and to determine which mental disorders are most affected by physical activity.MethodsSixty‐four participants were randomly assigned across three groups: cardiovascular plus resistance training (CRT), high‐intensity strength training (HIST) and no exercise. Before and after the 9‐month experimental period, all participants completed the Symptom Checklist‐90‐Revised.ResultsEach form of exercise significantly reduced depression scale scores compared with those in the control group, in which average depression scale scores actually increased. The CRT group also showed a significant decrease in GSI scores on the Symptom Checklist‐90 and on its interpersonal sensitivity scale, whereas the HIST group also significantly improved on the anxiety, phobic anxiety and hostility scale scores.ConclusionsOur evidence, taken together with general population studies, supports introduction of supervised, moderately intense exercise for at least 1 h per week for men in prison. They form a high risk group for mental disorders, and such exercise reduces depression and anxiety. Minimal special equipment is needed for CRT. Further research should replicate the study in a larger, multi‐centre trial, and examine impact on shorter‐term and longer‐term prisoners, female prisoners and effects on recidivism. Copyright © 2014 John Wiley & Sons, Ltd.
Behavior of Highly Diluted Electrolytes in Strong Electric Fields—Prevention of Alumina Deposition on Grading Electrodes in HVDC Transmission Modules by CO2‐induced pH‐Control
Authors: Weber Immo , Mallick Bert , Schild Matthias , Kareth Sabine , Puchta Ralph , van Eldik Rudi 
Published: August 2014

AbstractAlumina deposition on platinum grading electrodes in high voltage direct current (HVDC) transmission modules is an unsolved problem that has been around for more than three decades. This is due to the unavoidable corrosion of aluminum heat sinks that causes severe damage to electrical power plants and losses in the range of a million Euro range per day in power outage. Simple experiments in a representative HV test setup showed that aluminates at concentrations even below 10−8 mol L−1 can deposit on anodes through neutralization by protons produced in de‐ionized water (κ≤0.15 μS cm−1) at 20–35 kV (8 mA) per electrode. In this otherwise electrolyte‐poor aqueous environment, the depositions are formed three orders of magnitude below the critical precipitation concentration at pH 7! In the presence of an inert electrolyte such as TMAT (tetramethylammonium‐p‐toluenesulfonate), at a concentration level just above that of the total dissolved aluminum, no deposition was observed. Deposition can be also prevented by doping with CO2 gas at a concentration level that is magnitudes lower than that of the dissolved aluminum. From an overview of aqueous aluminum chemistry, the mystery of the alumina deposition process and its inhibition by CO2 is experimentally resolved and fully explained by field accumulation and repulsion models in synergism with acid–base equilibria. The extraordinary size of the alumina depositions is accounted for in terms of proton tunneling through “hydrated” alumina, which is supported by quantum chemical calculations. As a consequence, pulse‐purging with pure CO2 gas is presented as a technical solution to prevent the deposition of alumina.
Pentameric Thiophene‐Based Ligands that Spectrally Discriminate Amyloid‐β and Tau Aggregates Display Distinct Solvatochromism and Viscosity‐Induced Spectral Shifts
Authors: Simon Rozalyn A. , Shirani Hamid , Åslund K. O. Andreas , Bäck Marcus , Haroutunian Vahram , Gandy Sam , Nilsson K. Peter R. 
Published: August 2014

AbstractA wide range of neurodegenerative diseases are characterized by the deposition of multiple protein aggregates. Ligands for molecular characterization and discrimination of these pathological hallmarks are thus important for understanding their potential role in pathogenesis as well as for clinical diagnosis of the disease. In this regard, luminescent conjugated oligothiophenes (LCOs) have proven useful for spectral discrimination of amyloid‐beta (Aβ) and tau neurofibrillary tangles (NFTs), two of the pathological hallmarks associated with Alzheimer’s disease. Herein, the solvatochromism of a library of anionic pentameric thiophene‐based ligands, as well as their ability to spectrally discriminate Aβ and tau aggregates, were investigated. Overall, the results from this study identified distinct solvatochromic and viscosity‐dependent behavior of thiophene‐based ligands that can be applied as indices to direct the chemical design of improved LCOs for spectral separation of Aβ and tau aggregates in brain tissue sections. The results also suggest that the observed spectral transitions of the ligands are due to their ability to conform by induced fit to specific microenvironments within the binding interface of each particular protein aggregate. We foresee that these findings might aid in the chemical design of thiophene‐based ligands that are increasingly selective for distinct disease‐associated protein aggregates.
Cluster Size Effects of Platinum Oxide as Active Sites in Hydrogen Evolution Reactions
Authors: Li Yu Hang , Xing Jun , Yang Xiao Hua , Yang Hua Gui 
Published: August 2014

AbstractThe successful design of photocatalytic hydrogen generation from water relies on a thorough understanding of the role of cocatalyst. The photoreactivity was studied as a function of the cluster size of the oxidized platinum cocatalyst. The maximum turnover frequency is found on the smallest‐sized cocatalyst. This effect can be attributed to the size‐dependent proton adsorption.
Host–Guest Chemistry of a Water‐Soluble Pillar[5]arene: Evidence for an Ionic‐Exchange Recognition Process and Different Complexation Modes
Authors: Gómez Borja , Francisco Vitor , Fernández‐Nieto Fernando , Garcia‐Rio Luis , Martín‐Pastor M. , Paleo M. Rita , Sardina F. Javier 
Published: August 2014

AbstractThe complexation of an anionic guest by a cationic water‐soluble pillararene is reported. Isothermal titration calorimetry (ITC), 1H NMR, 1H and 19F DOSY, and STD NMR experiments were performed to characterize the complex formed under aqueous neutral conditions. The results of ITC and 1H NMR analyses showed the inclusion of the guest inside the cavity of the pillar[5]arene, with the binding constant and thermodynamic parameters influenced by the counter ion of the macrocycle. NMR diffusion experiments showed that although a fraction of the counter ions are expelled from the host cavity by exchange with the guest, a complex with both counter ions and the guest inside the pillararene is formed. The results also showed that at higher concentrations of guest in solution, in addition to the inclusion of one guest molecule in the cavity, the pillararene can also form an external complex with a second guest molecule.
Quantum‐Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First‐Principle Calculations
Authors: Improta Roberto , Ferrer Francisco J. Avila , Stendardo Emiliano , Santoro Fabrizio 
Published: August 2014

AbstractWe report a thorough computational characterization of the low‐ and room‐temperature absorption and emission spectra of a series of oligothiophenes that contain between three and seven thiophene units. Our computational approach is based on time‐dependent (TD) density functional calculations with the CAM‐B3LYP functional. The effect of vibrations is included without resorting to any empirical parameters either at a fully quantum level or with a hybrid quantum‐classical protocol. This latter approach is introduced to describe the relevant broadening effects in absorption at room temperature and is based on the partition of the vibrational modes into two sets: the inter‐ring torsions treated at the anharmonic level in a classical way and the remaining modes described at the quantum level. The contribution of the quantum modes to the spectrum is computed by using a harmonic approximation, which accounts for Duschinsky mixing and changes in the vibrational frequencies associated with the electronic transition; a path‐integral TD approach is adopted to account for the effect of temperature. The spectra simulated at low temperatures are in very good agreement with their experimental counterparts, which indicates that our calculations can quantitatively reproduce the effect of chain lengthening on the position and the shape of the spectra. Good agreement is also obtained at room temperature, for which we show that the classical description of the broadening, owing to the inter‐ring torsions, reproduces the loss of the vibronic structure observed in the experiment and introduces only a slight overestimation of the spectral width.
How Frustrated Lewis Acid/Base Systems Pass through Transition‐State Regions: H2 Cleavage by [tBu3P/B(C6F5)3]
Authors: Pu Maoping , Privalov Timofei 
Published: August 2014

AbstractWe investigate the transition‐state (TS) region of the potential energy surface (PES) of the reaction tBu3P+H2+B(C6F5)3→tBu3P‐H(+)+(−)HB(C6F5)3 and the dynamics of the TS passage at room temperature. Owing to the conformational inertia of the phosphane⋅⋅⋅borane pocket involving heavy tBu3P and B(C6F5)3 species and features of the PES E(P⋅⋅⋅H, B⋅⋅⋅H | B⋅⋅⋅P) as a function of P⋅⋅⋅H, B⋅⋅⋅H, and B⋅⋅⋅P distances, a typical reactive scenario for this reaction is a trajectory that is trapped in the TS region for a period of time (about 350 fs on average across all calculated trajectories) in a quasi‐bound state (scattering resonance). The relationship between the timescale of the TS passage and the effective conformational inertia of the phosphane⋅⋅⋅borane pocket leads to a prediction that isotopically heavier Lewis base/Lewis acid pairs and normal counterparts could give measurably different reaction rates. Herein, the predicted quasi‐bound state could be verified in molecular collision experiments involving femtosecond spectroscopy.
Biological Construction of Single‐Walled Carbon Nanotube Electron Transfer Pathways in Dye‐Sensitized Solar Cells
Authors: Inoue Ippei , Watanabe Kiyoshi , Yamauchi Hirofumi , Ishikawa Yasuaki , Yasueda Hisashi , Uraoka Yukiharu , Yamashita Ichiro 
Published: August 2014

AbstractWe designed and mass‐produced a versatile protein supramolecule that can be used to manufacture a highly efficient dye‐sensitized solar cell (DSSC). Twelve single‐walled carbon‐nanotube (SWNT)‐binding and titanium‐mineralizing peptides were genetically integrated on a cage‐shaped dodecamer protein (CDT1). A process involving simple mixing of highly conductive SWNTs with CDT1 followed by TiO2 biomineralization produces a high surface‐area/weight TiO2‐(anatase)‐coated intact SWNT nanocomposite under environmentally friendly conditions. A DSSC with a TiO2 photoelectrode containing 0.2 wt % of the SWNT–TiO2 nanocomposite shows a current density improvement by 80 % and a doubling of the photoelectric conversion efficiency. The SWNT–TiO2 nanocomposite transfers photon‐generated electrons from dye molecules adsorbed on the TiO2 to the anode electrode swiftly.
Human FGF1 promoter is active in ependymal cells and dopaminergic neurons in the brains of F1B‐GFP transgenic mice
Authors: Chen Mei‐Shu , Lin Hua‐Kuo , Chiu Hsun , Lee Don‐Ching , Chung Yu‐Fen , Chiu Ing‐Ming 
Published: August 2014

ABSTRACTFGF1 is involved in multiple biological functions and exhibits the importance in neuroprotective effects. Our previous studies indicated that, in human brain and retina, the FGF1B promoter controlled the expression of FGF1. However, the exact function and regulation of FGF1 in brain is still unclear. Here, we generated F1B‐GFP transgenic mice that expressed the GFP reporter gene under the control of human FGF1B promoter (−540 to +31). Using the fresh brain sections of F1B‐GFP transgenic mice, we found that the F1B‐GFP cells expressed strong fluorescent signals in the ventricular system throughout the brain. The results of immunohistochemistry further showed that two distinct populations of F1B‐GFP+ cells existed in the brains of F1B‐GFP transgenic mice. We demonstrated that one population of F1B‐GFP+ cells was ependymal cells, which distributed along the entire ventricles, and the second population of F1B‐GFP+ cells was neuronal cells that projected their long processes into multiple directions in specific areas of the brain. The double labeling of F1B‐GFP+ cells and tyrosine hydroxylase indicated that a subpopulation of F1B‐GFP+‐neuronal cells was dopaminergic neurons. Importantly, these F1B‐GFP+/TH+ cells were distributed in the main dopaminergic neuronal groups including hypothalamus, ventral tegmental area, and raphe nuclei. These results suggested that human FGF1B promoter was active in ependymal cells, neurons, and a portion of dopaminergic neurons. Thus, the F1B‐GFP transgenic mice provide an animal model not only for studying FGF1 gene expression in vivo but also for understanding the role of FGF1 contribution in neurodegenerative disorders such as Parkinson's disease and Alzheimer's disease. © 2014 Wiley Periodicals, Inc. Develop Neurobiol 75: 232–248, 2015
Quantitative Relationship between Whole Body Averaged SARs and Voxel SARs in Numerical Human Models of Pregnant Woman and 3‐Year‐Child for Far‐Field Exposure
Authors: Asayama Ryota , Wang Jianqing , Fujiwara Osamu 
Published: August 2014

SUMMARYSafety standards and guidelines for radio‐frequency exposure are being set based on whole‐body averaged SARs (WBA‐SARs) and localized average SARs. In Japan, the WBA‐SAR and 1 g localized average SAR are set at 0.4 W/kg and at 8 W/kg, respectively, except for the arms and legs and surface of body. The safety limits of WBA‐SARs were determined from observing the behavior destruction of animals for radio‐frequency exposure, but those of localized average SARs were determined under the assumption that a spatial peak SAR value does not exceed 20‐fold WBA‐SARs without their biological evidences. In this paper, to confirm whether or not the above assumption is valid, we calculated WBA‐SARs and voxel SARs in the frequency range from 50 MHz to 2 GHz in anatomical‐based human numerical models for pregnant woman and 3‐year‐child for vertically and horizontally polarized far‐field exposures, and derived the histogram and cumulative relative frequency of voxel SARs to obtain the quantitative relationship between WBA‐SARs and voxel SARs. As a result, we found that 99.90‐percentile voxel SARs are not exceeding 20‐fold WBA‐SARs, while 99.00‐percentile voxel SARs are smaller than 10‐fold WBA‐SARs in both human models.
High‐throughput sequencing of TCR repertoires in multiple sclerosis reveals intrathecal enrichment of EBV‐reactive CD8+ T cells
Authors: Lossius Andreas , Johansen Jorunn N. , Vartdal Frode , Robins Harlan , Jūratė Šaltytė Benth , Holmøy Trygve , Olweus Johanna 
Published: August 2014

Epstein‐Barr virus (EBV) has long been suggested as a pathogen in multiple sclerosis (MS). Here, we used high‐throughput sequencing to determine the diversity, compartmentalization, persistence, and EBV‐reactivity of the T‐cell receptor (TCR) repertoires in MS. TCR‐β genes were sequenced in paired samples of cerebrospinal fluid (CSF) and blood from patients with MS and controls with other inflammatory neurological diseases. The TCR repertoires were highly diverse in both compartments and patient groups. Expanded T‐cell clones, represented by TCR‐β sequences >0.1%, were of different identity in CSF and blood of MS patients, and persisted for more than a year. Reference TCR‐β libraries generated from peripheral blood T cells reactive against autologous EBV‐transformed B cells were highly enriched for public EBV‐specific sequences and were used to quantify EBV‐reactive TCR‐β sequences in CSF. TCR‐β sequences of EBV‐reactive CD8+ T cells, including several public EBV‐specific sequences, were intrathecally enriched in MS patients only, whereas those of EBV‐reactive CD4+ T cells were also enriched in CSF of controls. These data provide evidence for a clonally diverse, yet compartmentalized and persistent, intrathecal T‐cell response in MS. The presented strategy links TCR sequence to intrathecal T‐cell specificity, demonstrating enrichment of EBV‐reactive CD8+ T cells in MS.
OX40 and IL‐7 play synergistic roles in the homeostatic proliferation of effector memory CD4+ T cells
Authors: Yamaki Satoshi , Ine Shouji , Kawabe Takeshi , Okuyama Yuko , Suzuki Nobu , Soroosh Pejman , Mousavi Seyed Fazlollah , Nagashima Hiroyuki , Sun Shu‐lan , So Takanori , Sasaki Takeshi , Harigae Hideo , Sugamura Kazuo , Kudo Hironori , Wada Motoshi , Nio Masaki , Ishii Naoto 
Published: August 2014

T‐cell homeostasis preserves the numbers, the diversity and functional competence of different T‐cell subsets that are required for adaptive immunity. Naïve CD4+ T (TN) cells are maintained in the periphery via the common γ‐chain family cytokine IL‐7 and weak antigenic signals. However, it is not clear how memory CD4+ T‐cell subsets are maintained in the periphery and which factors are responsible for the maintenance. To examine the homeostatic mechanisms, CFSE‐labeled CD4+CD44highCD62Llow effector memory T (TEM) cells were transferred into sublethally‐irradiated syngeneic C57BL/6 mice, and the systemic cell proliferative responses, which can be divided distinctively into fast and slow proliferations, were assessed by CFSE dye dilution. We found that the fast homeostatic proliferation of TEM cells was strictly regulated by both antigen and OX40 costimulatory signals and that the slow proliferation was dependent on IL‐7. The simultaneous blockade of both OX40 and IL‐7 signaling completely inhibited the both fast and slow proliferation. The antigen‐ and OX40‐dependent fast proliferation preferentially expanded IL‐17‐producing helper T cells (Th17 cells). Thus, OX40 and IL‐7 play synergistic, but distinct roles in the homeostatic proliferation of CD4+ TEM cells.
Determination of the enantiomeric and diastereomeric impurities of RS‐glycopyrrolate by capillary electrophoresis using sulfated‐β‐cyclodextrin as chiral selectors
Authors: Zuo Lihua , Zhao Yunfeng , Ji Fenfen , Zhao Min , Jiang Zhen , Sun Tiemin , Guo Xingjie 
Published: August 2014

A practical chiral CE method, using sulfated‐β‐CD as chiral selector, was developed for the enantioseparation of glycopyrrolate containing two chiral centers. Several parameters affecting the separation were studied, including the nature and concentration of the chiral selectors, BGE pH, buffer type and concentration, separation voltage, and temperature. The separation was carried out in an uncoated fused‐silica capillary of (effective length 40 cm) × 50 μm id with a separation voltage of 20 kV using 30 mM sodium phosphate buffer (pH 7.0, adjusted with 1 M sodium hydroxide) containing 2.0% w/v sulfated‐β‐CD at 25°C. Finally, the method for determining the enantiomeric impurities of RS‐glycopyrrolate was proposed. The method was further validated with respect to its specificity, linearity range, accuracy and precision, LODs, and quantification in the expected range of occurrence for the isomeric impurities (0.1%).
Effects of Rumination and Acceptance on Body Dissatisfaction in Binge Eating Disorder
Authors: Svaldi Jennifer , Naumann Eva 
Published: August 2014

AbstractOvervaluation of shape and weight and the corresponding body dissatisfaction are a maintenance factor for the psychopathology of binge eating disorder (BED). Evidence suggests potential benefits of various emotion regulation (ER) strategies in the modification of body dissatisfaction. Therefore, in the present study body dissatisfaction was experimentally induced in women with BED (n = 30) using model pictures. Then, participants were instructed to either ruminate on present emotions and thoughts or accept whatever thoughts and feelings come up. Body dissatisfaction and mood were assessed prior to, immediately after and 4 minutes after the induction. Main results reveal that ER strategies had no differential impact on body dissatisfaction. However, in the rumination condition mood significantly worsened over time. Overall, the results suggest that ER strategies have a limited impact on the experience of body dissatisfaction in BED. However, having an impact on mood, they may be important with regard to the maintenance of pathological eating behaviour in BED. Copyright © 2014 John Wiley & Sons, Ltd and Eating Disorders Association.