bluuebunny/crossref_metadata_2025_split huggingface dataset:
Nonheme Iron‐Oxo‐Catalyzed Methane Formation from Methyl Thioethers: Scope, Mechanism, and Relevance for Natural Systems
Authors: Benzing Kathrin , Comba Peter , Martin Bodo , Pokrandt Bianca , Keppler Frank 
Published: June 2017

AbstractA range of nonheme oxo‐iron(IV) model systems with tetra‐ or pentadentate ligands is shown to produce methane from methionine and other thioethers. This model reaction for the natural aerobic production of methane is shown to proceed via two sulfoxidation steps involving the oxo‐iron(IV) complexes, with a bifurcation in the second step that either produces the sulfone or leads to demethylation with similar probabilities. In the presence of O2, the resulting methyl radicals produce methanol and formate or, in an O2‐depleted environment, lead to formation of methane.
Competitive Energy and Electron Transfer in β‐Functionalized Free‐Base Porphyrin–Zinc Porphyrin Dimer Axially Coordinated to C60: Synthesis, Supramolecular Formation and Excited‐State Processes
Authors: Hu Yi , Thomas Michael B. , Jinadasa R. G. Waruna , Wang Hong , D'Souza Francis 
Published: June 2017

AbstractSimultaneous occurrence of energy and electron transfer events involving different acceptor sites in a newly assembled supramolecular triad comprised of covalently linked free‐base porphyrin–zinc porphyrin dyad, H2P−ZnP axially coordinated to electron acceptor fullerene, has been successfully demonstrated. The dyad was connected through the β‐pyrrole positions of the porphyrin macrocycle instead of the traditionally usedmeso‐positions for better electronic communication. Interestingly, the β‐pyrrole functionalization modulated the optical properties to such an extent that it was possible to almost exclusively excite the zinc porphyrin entity in the supramolecular triad. The measured binding constant for the complex with 1:1 molecular stoichiometry was in the order of 104 m−1revealing moderately stable complex formation. An energy level diagram constructed using optical, electrochemical and computational results suggested that both the anticipated energy and electron events are thermodynamically feasible in the triad. Consequently, it was possible to demonstrate occurrence of excited state energy transfer to the covalently linked H2P, and electron transfer to the coordinated ImC60from studies involving steady‐state and time‐resolved emission, and femto‐ and nanosecond transient absorption studies. The estimated energy transfer was around 67 % in the dyad with a rate constant of 1.1×109 s−1. In the supramolecular triad, the charge separated state was rather long‐lived although it was difficult to arrive the exact lifetime of charge separated state from nanosecond transient spectral studies due to overlap of strong triplet excited signals of porphyrin in the monitoring wavelength window. Nevertheless, simultaneous occurrence of energy and electron transfer in the appropriately positioned energy and electron acceptor entities in a supramolecular triad was possible to demonstrate in the present study, a step forward to unraveling the complex photochemical events occurring in natural photosynthesis and its implications in building light energy harvesting devices.
Harnessing White‐Light Luminescence via Tunable Singlet‐and Triplet‐Derived Emissions Based on Gold(III) Complexes *
Authors: Bachmann Michael , Blacque Olivier , Venkatesan Koushik 
Published: June 2017

AbstractWhite light emitting gold(III) complexes were synthesized by tuning the percentage of metal dπ contribution in the charge transfer. This was achieved through specific tailoring of the ligand scaffold, which led to increase in the HOMO π‐energy properties, resulting in a decrease of efficiency on the intersystem crossing (ISC). As a consequence, monomolecular based singlet‐ and triplet‐derived emission covering the entire visible spectrum with quantum yield up to 28 % and CIE‐1931 chromaticity coordinates of (0.29, 0.33) to (0.32, 0.40) could be obtained. Furthermore, two complexes displayed excitation‐dependent emission property due to hyper‐ISC allowing the regulation of the ratio between fluorescence versus phosphorescence intensity and accomplish precise tuning of white light emission.
Repurposing of Human Kinase Inhibitors in Neglected Protozoan Diseases
Authors: Dichiara Maria , Marrazzo Agostino , Prezzavento Orazio , Collina Simona , Rescifina Antonio , Amata Emanuele 
Published: June 2017

AbstractHuman African trypanosomiasis (HAT), Chagas disease, and leishmaniasis belong to a group of infectious diseases known as neglected tropical diseases and are induced by infection with protozoan parasites named trypanosomatids. Drugs in current use have several limitations, and therefore new candidate drugs are required. The majority of current therapeutic trypanosomatid targets are enzymes or cell‐surface receptors. Among these, eukaryotic protein kinases are a major group of protein targets whose modulation may be beneficial for the treatment of neglected tropical protozoan diseases. This review summarizes the finding of new hit compounds for neglected tropical protozoan diseases, by repurposing known human kinase inhibitors on trypanosomatids. Kinase inhibitors are grouped by human kinase family and discussed according to the screening (target‐based or phenotypic) reported for these compounds on trypanosomatids. This collection aims to provide insight into repurposed human kinase inhibitors and their importance in the development of new chemical entities with potential beneficial effects on the diseases caused by trypanosomatids.
Structural States of RORγt: X‐ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds
Authors: Kallen Joerg , Izaac Aude , Be Celine , Arista Luca , Orain David , Kaupmann Klemens , Guntermann Christine , Hoegenauer Klemens , Hintermann Samuel 
Published: June 2017

AbstractThe T‐cell‐specific retinoic acid receptor (RAR)‐related orphan receptor‐γ (RORγt) is a key transcription factor for the production of pro‐inflammatory Th17 cytokines, which are implicated in the pathogenesis of autoimmune diseases. Over the years, several structurally diverse RORγt inverse agonists have been reported, but combining high potency and good physicochemical properties has remained a challenging task. We recently reported a new series of inverse agonists based on an imidazopyridine core with good physicochemical properties and excellent selectivity. Herein we report eight new X‐ray crystal structures for different classes of natural and synthetic compounds, including examples selected from the patent literature. Analysis of their respective binding modes revealed insight into the molecular mechanisms that lead to agonism, antagonism, or inverse agonism. We report new molecular mechanisms for RORγt agonism and propose a separation of the inverse agonists into two classes: those that act via steric clash and those that act via other mechanisms (for the latter, co‐crystallization with a co‐activator peptide and helix 12 in the agonist position is still possible). For the non‐steric clash inverse agonists, we propose a new mechanism (“water trapping”) which can be combined with other mechanisms (e.g., close contacts with H479). In addition, we compare the interactions made for selected compounds in the “back pocket” near S404 and in the “sulfate pocket” near R364 and R367. Taken together, these new mechanistic insights should prove useful for the design and optimization of further RORγt modulators.
Beyond the Hammett Effect: Using Strain to Alter the Landscape of Electrochemical Potentials
Authors: Casselman Matthew D. , Elliott Corrine F. , Modekrutti Subrahmanyam , Zhang Peter L. , Parkin Sean R. , Risko Chad , Odom Susan A. 
Published: June 2017

AbstractThe substitution of sterically bulky groups at precise locations along the periphery of fused‐ring aromatic systems is demonstrated to increase electrochemical oxidation potentials by preventing relaxation events in the oxidized state. Phenothiazines, which undergo significant geometric relaxation upon oxidation, are used as fused‐ring models to showcase that electron‐donating methyl groups, which would generally be expected to lower oxidation potential, can lead to increased oxidation potentials when used as the steric drivers. Reduction events remain inaccessible through this molecular design route, a critical characteristic for electrochemical systems where high oxidation potentials are required and in which reductive decomposition must be prevented, as in high‐voltage lithium‐ion batteries. This study reveals a new avenue to alter the redox characteristics of fused‐ring systems that find wide use as electroactive elements across a number of developing technologies.
Ionic‐Liquid‐Assisted Microwave Synthesis of Solid Solutions of Sr1−xBaxSnO3 Perovskite for Photocatalytic Applications
Authors: Alammar Tarek , Slowing Igor I. , Anderegg Jim , Mudring Anja‐Verena 
Published: June 2017

AbstractNanocrystalline Sr1−xBaxSnO3 (x=0, 0.2, 0.4, 0.8, 1) perovskite photocatalysts were prepared by microwave synthesis in an ionic liquid (IL) and subsequent heat‐treatment. The influence of the Sr/Ba substitution on the structure, crystallization, morphology, and photocatalytic efficiency was investigated and the samples were fully characterized. On the basis of X‐ray diffraction results, as the Ba content in the SrSnO3 lattice increases, a symmetry increase was observed from the orthorhombic perovskite structure for SrSnO3 to the cubic BaSnO3 structure. The analysis of the sample morphology by SEM reveals that the Sr1−xBaxSnO3 samples favor the formation of nanorods (500 nm–5 μm in diameter and several micrometers long). The photophysical properties were examined by UV/Vis diffuse reflectance spectroscopy. The band gap decreases from 3.85 to 3.19 eV with increasing Ba2+ content. Furthermore, the photocatalytic properties were evaluated for the hydroxylation of terephthalic acid (TA). The order of the activities for TA hydroxylation was Sr0.8Ba0.2SnO3>SrSnO3>BaSnO3>Sr0.6Ba0.4SnO3>Sr0.2Ba0.8SnO3. The highest photocatalytic activity was observed for Sr0.8Ba0.2SnO3, and this can be attributed to the synergistic impacts of the modification of the crystal structure and morphology, the relatively large surface area associated with the small crystallite size, and the suitable band gap and band‐edge position.
A secure electric energy management in smart home
Authors: Mbarek Bacem , Meddeb Aref , Ben Jaballah Wafa , Mosbah Mohamed 
Published: June 2017

SummaryWe formulate and study an intelligent and secure house electricity system on the basis of the Internet of Things. The security of sensitive data collected and transmitted by sensor nodes installed in home appliances and household electrical devices is critical, since the transmitted data can be easily manipulated by different types of attacks. The confidentiality and integrity of household electrical devices information must be assured to insure appropriate and timely response. Providing a secure aggregation mechanism is thus very essential to protect the integrity and the privacy of data aggregation. In this paper, we propose a secure data aggregation scheme that exploits compressed sensing (CS) to reduce the communication overhead of collected electrical power measurement. Then, the data will be encrypted by each sensor node after the compressing phase, and a cryptography hash algorithm is used to ensure data integrity. Finally, we apply an aggregation function for data priorities and then send the data for diagnosis. Then, we will present simulation results for the evaluation of the proposed electric energy management system.
Cervical cancer screening in the era of HPV vaccination: A review of shifting paradigms in cytopathology
Authors: Barroeta Julieta E. , Adhikari‐Guragain Deepti , Grotkowski Carolyn E. 
Published: June 2017

AbstractSignificant changes in cervical cancer screening practice, guidelines, and prevention of cervical cancer have taken place in recent years including the raising of initial cervical cancer screening age, changes in frequency of cytology screening, and the adoption of high risk HPV and cytology co‐testing for some patients; the introduction of the bivalent, quadrivalent, and 9‐valent HPV vaccines; and the recent approval of high risk HPV testing as primary screening with the use of cytology as triage in positive cases. This review discusses the significance of primary HPV screening, the impact of HPV vaccination in the prevalence of cervical cancer and its precursors, the interplay between high risk HPV testing and vaccination, and the implications for clinical and cytological management. Future strategies for cervical screening in the post‐vaccination era are also discussed.
Cellular and molecular attributes of neural stem cell niches in adult zebrafish brain
Authors: Anand Surendra Kumar , Mondal Amal Chandra 
Published: June 2017

ABSTRACTAdult neurogenesis is a complex, presumably conserved phenomenon in vertebrates with a broad range of variations regarding neural progenitor/stem cell niches, cellular composition of these niches, migratory patterns of progenitors and so forth among different species. Current understanding of the reasons underlying the inter‐species differences in adult neurogenic potential, the identification and characterization of various neural progenitors, characterization of the permissive environment of neural stem cell niches and other important aspects of adult neurogenesis is insufficient. In the last decade, zebrafish has emerged as a very useful model for addressing these questions. In this review, we have discussed the present knowledge regarding the neural stem cell niches in adult zebrafish brain as well as their cellular and molecular attributes. We have also highlighted their similarities and differences with other vertebrate species. In the end, we shed light on some of the known intrinsic and extrinsic factors that are assumed to regulate the neurogenic process in adult zebrafish brain. © 2017 Wiley Periodicals, Inc. Develop Neurobiol 77: 1188–1205, 2017
Wnt and Shh signals regulate neural stem cell proliferation and differentiation in the optic tectum of adult zebrafish
Authors: Shitasako Shiori , Ito Yoko , Ito Ryoichi , Ueda Yuto , Shimizu Yuki , Ohshima Toshio 
Published: June 2017

ABSTRACTAdult neurogenesis occurs more commonly in teleosts, represented by zebrafish, than in mammals. Zebrafish is therefore considered a suitable model to study adult neurogenesis, for which the regulatory molecular mechanisms remain little known. Our previous study revealed that neuroepithelial‐like neural stem cells (NSCs) are located at the edge of the dorsomedial region. We also showed that Notch signaling inhibits NSC proliferation in this region. In the present study, we reported the expression of Wnt and Shh signaling components in this region of the optic tectum. Moreover, inhibitors of Wnt and Shh signaling suppressed NSC proliferation, suggesting that these pathways promote NSC proliferation. Shh is particularly required for maintaining Sox2‐positive NSCs. Our experimental data also indicate the involvement of these signaling pathways in neural differentiation from NSCs. © 2017 Wiley Periodicals, Inc. Develop Neurobiol 77: 1206–1220, 2017
Applying community ecological theory to maximize productivity of cultivated biocrusts
Authors: Bowker Matthew A. , Antoninka Anita J. , Durham Rebecca A. 
Published: June 2017

AbstractDegraded rangelands around the world may benefit from the reestablishment of lost biological soil crusts (biocrusts, soil surface cryptogamic‐microbial communities). Cultivation of biocrust organisms is the first step in this process, and may benefit from harnessing species interactions. Species interactions are a dominant force structuring ecological communities. One key element of community structure, species richness, is itself important because it can promote the productivity of the entire community. Here, we use biological soil crusts as a model to test the effects of species interactions on production of biocrust materials for use in ecosystem rehabilitation. We screened eight different moss and lichen species from semiarid rangelands of Montana, USA, for growth potential under two watering regimes. Mosses generally grew well, but we were unable to cultivate the selected lichen species. We produced a >400% increase in the biomass of one species (Ceratodon purpureus). We tested whether a parasite–host relationship between two lichens could be used to enhance productivity of the parasite species, but this also resulted in no net gain of lichen productivity. Finally, we constructed all possible community combinations from a pool of five moss species to test for overyielding (community productivity exceeding that expected from the growth of community members in monoculture), and to determine both if, and the mode in which, species richness increases productivity. Polycultures yielded more than would be expected based upon the production of community constituents in monoculture. Using structural equation models, we determined that there was a modest effect of species richness on community productivity (r = 0.24–0.25), which was independent of a stronger effect of the identity of species in the community (r = 0.41–0.50). These results will contribute to the optimization of biocrust cultivation, promoting the development of this emerging ecological rehabilitation technology.
Dispersal corridors for plant species in the Poyang Lake Basin of southeast China identified by integration of phylogeographic and geospatial data
Authors: Fan Dengmei , Sun Zhixia , Li Bo , Kou Yixuan , Hodel Richard G. J. , Jin Zhinong , Zhang Zhiyong 
Published: June 2017

AbstractMeasuring the dispersal of wildlife through landscapes is notoriously difficult. Recently, the categorical least cost path algorithm that integrates population genetic data with species distribution models has been applied to reveal population connectivity. In this study, we use this method to identify the possible dispersal corridors of five plant species (Castanopsis tibetana, Schima superba, Cyclocarya paliurus, Sargentodoxa cuneata, Eomecon chionantha) in the Poyang Lake Basin (PLB, largely coinciding with Jiangxi Province), China, in the late Quaternary. The results showed that the strongest population connectivity for the five species occurred in the Wuyi Mountains and the Yu Mountains of the eastern PLB (East Corridor) during the late Quaternary. In the western PLB, populations of the five species were connected by the Luoxiao Mountains and the Jiuling Mountains (West Corridor) but with a lower degree of connectivity. There were some minor connections between the eastern and the western populations across the Gannan Hills. When the corridors of five species were overlaid, the East Corridor and the West Corridor were mostly shared by multiple species. These results indicate that plant species in the PLB could have responded to the Quaternary climate changes by moving along the East Corridor and the West Corridor. Given that dispersal corridors have seldom been considered in the governmental strategies of biodiversity conservation in the PLB, preserving and restoring natural vegetation along these corridors should be prioritized to mitigate the effects of anthropogenic climate change by facilitating migration of plant species and other biota.
Patient‐reported outcomes in the SOluble guanylate Cyclase stimulatoR in heArT failurE patientS with PRESERVED ejection fraction (SOCRATES‐PRESERVED) study
Authors: Filippatos Gerasimos , Maggioni Aldo P. , Lam Carolyn S.P. , Pieske‐Kraigher Elisabeth , Butler Javed , Spertus John , Ponikowski Piotr , Shah Sanjiv J. , Solomon Scott D. , Scalise Andrea‐Viviana , Mueller Katharina , Roessig Lothar , Bamber Luke , Gheorghiade Mihai , Pieske Burkert 
Published: June 2017

AimsExploratory assessment of the potential benefits of the novel soluble guanylate cyclase stimulator vericiguat on health status in patients with heart failure (HF) with preserved ejection fraction.Methods and resultsThe SOCRATES‐PRESERVED trial randomized patients with chronic HF and ejection fraction ≥ 45% within 4 weeks of decompensation to 12 weeks of treatment with titrated doses of vericiguat (1.25, 2.5, 5, and 10 mg once daily) or placebo. Health status was assessed with the disease‐specific Kansas City Cardiomyopathy Questionnaire (KCCQ) and the generic health‐related quality of life measure EQ‐5D. In total, 477 patients were randomized 12.9 ± 9.0 days after hospitalization or if requiring outpatient treatment with intravenous diuretics for HF. Baseline KCCQ clinical summary score (CSS), a combination of symptom and physical function domains, was 52.3 ± 20.4 in the 10 mg arm and 54.1 ± 23.0 in placebo, and EQ‐5D US index score was 0.74 ± 0.2 and 0.73 ± 0.2, respectively. A larger proportion of patients treated with vericiguat in the 10 mg arm, compared with placebo, achieved clinically meaningful improvements in KCCQ‐CSS (82.0% vs. 59.0%, number needed to treat = 4.35, P = 0.0052). Important domains of the KCCQ as well as EQ‐5D scores demonstrated a dose‐dependent relationship with vericiguat. In the 10 mg arm, the mean physical limitations domain increased by +17.2 ± 19.1 at 12 weeks, compared with +4.5 ± 21.6 in placebo (P = 0.0009). The EQ‐5D US index score increased by +0.064 ± 0.167 in the 10 mg arm, compared with a decrease of −0.009 ± 0.195 in placebo (P = 0.0461). Improvements in KCCQ and EQ‐5D scores paralleled physician‐assessed NYHA class and clinical congestion.ConclusionVericiguat, in exploratory hypothesis‐generating analyses, was associated with clinically important improvements in patients' health status, as assessed by the KCCQ and EQ‐5D. Further studies should be conducted to test the hypothesis that vericiguat improves physical functioning and health‐related quality of life in patients with HF with preserved ejection fraction.
Uniform Discrete Nitrogen‐Doped Double‐Shelled Cage‐like Hollow Carbon Spheres with Direct Large Mesopores for High‐Performance Supercapacitors
Authors: Fang Mingming , Chen Zhimin , Liu Yuan , Liu Wei , Xu Qun 
Published: June 2017

AbstractUniform discrete nitrogen‐doped double‐shelled cage‐like hollow carbon spheres (DCHCSs) with direct large mesopores on both shells were successfully synthesized for the first time by using cross‐linked polystyrene spheres and silica particles as a dual template and dopamine as the source of both carbon and nitrogen. These DCHCSs exhibited high specific capacitance values of 229.3 and 160 F g−1 at 1 and 10 A g−1, respectively, with excellent rate capability and cycling stability.