bluuebunny/crossref_metadata_2025_split huggingface dataset:
Demyelination load as predictor for disease progression in juvenile metachromatic leukodystrophy
Authors: Strölin Manuel , Krägeloh‐Mann Ingeborg , Kehrer Christiane , Wilke Marko , Groeschel Samuel 
Published: May 2017

AbstractObjectiveThe aim of this study was to investigate whether the extent and topography of cerebral demyelination correlates with and predicts disease progression in patients with juvenile metachromatic leukodystrophy (MLD).MethodsA total of 137 MRIs of 46 patients with juvenile MLD were analyzed. Demyelination load and brain volume were quantified using the previously developed Software “clusterize.” Clinical data were collected within the German Leukodystrophy Network and included full scale intelligence quotient (FSIQ) and gross motor function data. Voxel‐based lesion‐symptom mapping (VLSM) across the whole brain was performed to investigate the spatial relationship of cerebral demyelination with motor or cognitive function. The prognostic value of the demyelination load at disease onset was assessed to determine the severity of disease progression.ResultsThe demyelination load (corrected by the individual brain volume) correlated significantly with gross motor function (r = +0.55) and FSIQ (r = −0.55). Demyelination load at disease onset was associated with the severity of disease progression later on (P < 0.01). VLSM results associated frontal lobe demyelination with loss in FSIQ and more central region demyelination with decline of motor function. Especially progression of demyelination within the motor area was associated with severe disease progression.InterpretationWe were able to show for the first time in a large cohort of patients with juvenile MLD that the demyelination load correlates with motor and cognitive symptoms. Moreover, demyelination load at disease onset, especially the involvement of the central region, predicts severity of disease progression. Thus, demyelination load seems a functionally relevant MRI parameter.
Palladium(I) Dimer Enabled Extremely Rapid and Chemoselective Alkylation of Aryl Bromides over Triflates and Chlorides in Air
Authors: Kalvet Indrek , Sperger Theresa , Scattolin Thomas , Magnin Guillaume , Schoenebeck Franziska 
Published: May 2017

AbstractDisclosed herein is the first general chemo‐ and site‐selective alkylation of C−Br bonds in the presence of COTf, C−Cl and other potentially reactive functional groups, using the air‐, moisture‐, and thermally stable dinuclear PdI catalyst, [Pd(μ‐I)PtBu3]2. The bromo‐selectivity is independent of the substrate and the relative positioning of the competing reaction sites, and as such fully predictable. Primary and secondary alkyl chains were introduced with extremely high speed (<5 min reaction time) at room temperature and under open‐flask reaction conditions.
A Binary Bivalent Supramolecular Assembly Platform Based on Cucurbit[8]uril and Dimeric Adapter Protein 14‐3‐3
Authors: de Vink Pim J. , Briels Jeroen M. , Schrader Thomas , Milroy Lech‐Gustav , Brunsveld Luc , Ottmann Christian 
Published: May 2017

AbstractInteractions between proteins frequently involve recognition sequences based on multivalent binding events. Dimeric 14‐3‐3 adapter proteins are a prominent example and typically bind partner proteins in a phosphorylation‐dependent mono‐ or bivalent manner. Herein we describe the development of a cucurbit[8]uril (Q8)‐based supramolecular system, which in conjunction with the 14‐3‐3 protein dimer acts as a binary and bivalent protein assembly platform. We fused the phenylalanine–glycine–glycine (FGG) tripeptide motif to the N‐terminus of the 14‐3‐3‐binding epitope of the estrogen receptor α (ERα) for selective binding to Q8. Q8‐induced dimerization of the ERα epitope augmented its affinity towards 14‐3‐3 through a binary bivalent binding mode. The crystal structure of the Q8‐induced ternary complex revealed molecular insight into the multiple supramolecular interactions between the protein, the peptide, and Q8.
Total Synthesis of Homodimericin A
Authors: Feng Juan , Lei Xiaoqiang , Guo Zhen , Tang Yefeng 
Published: May 2017

AbstractWe report the concise total synthesis of homodimericin A (1), a recently identified fungal metabolite bearing an unprecedented molecular architecture. The success of the approach hinges on a series of rationally designed and bioinspired transformations, including a Moore rearrangement to assemble the monomeric hydroquinone precursor, homodimerization through double Michael addition to construct the planar A/B/C tricyclic framework, and a tandem Diels–Alder reaction/carbonyl–ene cyclization to forge the congested D/E/F tricyclic cage motif. Unequivocal evidence for the elucidated structure of homodimericin A was also provided by this study.
An Enyne Cope Rearrangement Enables Polycycloalkane Synthesis from Readily Available Starting Materials
Authors: Scott Sarah K. , Grenning Alexander J. 
Published: May 2017

AbstractCyclohexanone‐derived Knoevenagel adducts (cyclohexylidenemalononitriles) and two different propargyl electrophiles serve as carbon sources for assembling diverse 6/7/5 tricycloalkanes, a common terpenoid framework. The sequence involves three unique reactions: 1) deconjugative propargylation, 2) one‐pot enyne Cope rearrangement/deconjugative propargylation, and 3) an allenic Pauson–Khand reaction.
Real‐Time Analysis of Folding upon Binding of a Disordered Protein by Using Dissolution DNP NMR Spectroscopy
Authors: Ragavan Mukundan , Iconaru Luigi I. , Park Cheon‐Gil , Kriwacki Richard W. , Hilty Christian 
Published: May 2017

AbstractThe kinase inhibitory domain of the cell cycle regulatory protein p27Kip1 (p27) was nuclear spin hyperpolarized using dissolution dynamic nuclear polarization (D‐DNP). While intrinsically disordered in isolation, p27 adopts secondary structural motifs, including an α‐helical structure, upon binding to cyclin‐dependent kinase 2 (Cdk2)/cyclin A. The sensitivity gains obtained with hyperpolarization enable the real‐time observation of 13C NMR signals during p27 folding upon binding to Cdk2/cyclin A on a time scale of several seconds. Time‐dependent intensity changes are dependent on the extent of folding and binding, as manifested in differential spin relaxation. The analysis of signal decay rates suggests the existence of a partially folded p27 intermediate during the timescale of the D‐DNP NMR experiment.
Brief Report: Group 3 Innate Lymphoid Cells in Human Enthesis
Authors: Cuthbert Richard J. , Fragkakis Evangelos M. , Dunsmuir Robert , Li Zhi , Coles Mark , Marzo‐Ortega Helena , Giannoudis Peter V. , Jones Elena , El‐Sherbiny Yasser M. , McGonagle Dennis 
Published: May 2017

ObjectiveGroup 3 innate lymphoid cells (ILC3s) play a pivotal role in barrier tissues such as the gut and the skin, two important sites of disease in spondyloarthritis (SpA). This study was undertaken to investigate whether normal or injured human enthesis, a key target tissue in early SpA, harbors ILC3s in entheseal soft tissue and adjacent perientheseal bone.MethodsInterspinous ligament and spinous process bone from donors with no systemic inflammatory disease were collected, enzymatically digested, and immunophenotyped. The immunologic profile of entheseal cells was examined, and the transcriptional profile of sorted ILC3s was compared to that of ILC3s isolated from SpA synovial fluid (SF). To assess the ability of entheseal tissue to produce interleukin‐17 (IL‐17) and IL‐22, entheseal digests were stimulated with IL‐23 and IL‐1β. Osteoarthritic and ruptured Achilles tendon tissue was examined histologically.ResultsThe proportion of ILCs in human entheseal soft tissue was higher than that in peripheral blood (P = 0.008); entheseal soft tissue and perientheseal bone both had a higher proportion of NKp44+ ILC3s (P = 0.001 and P = 0.043, respectively). Studies of retinoic acid receptor–related orphan nuclear receptor γt (RORγt), STAT3, and IL‐23 receptor transcript expression validated the entheseal ILC3 phenotype. Cytokine transcript expression was similar in ILC3s isolated from enthesis and from SpA SF. Stimulation of normal entheseal digests with IL‐23/IL‐1β led to up‐regulation of IL‐17A transcript, and histologic examination of injured/damaged entheses revealed the presence of RORγt‐expressing cells.ConclusionThis work shows that human enthesis harbors a resident population of ILC3s, with the potential to participate in the pathogenesis of SpA.
A neural differential evolution identification approach to nonlinear systems and modelling of shape memory alloy actuator
Authors: Nguyen Son Ngoc , Ho‐Huu Vinh , Ho Anh Pham Huy 
Published: May 2017

AbstractThis paper proposes a hybrid modified differential evolution plus back‐propagation (MDE‐BP) algorithm to optimize the weights of the neural network model. In implementing the proposed training algorithm, the mutation phase of the differential evolution (DE) is modified by combining two mutation strategies rand/1 and best/1 to create trial vectors instead of only using one mutation operator or rand/1 or best/1 as the standard DE. The modification aims to balance the global exploration and local exploitation capacities of the algorithm in order to find potential global optimum solutions. Then the local searching ability of the back‐propagation (BP) algorithm is applied in that region so as to swiftly converge to the optimum solution. The performance and efficiency of the proposed method is tested by identifying some benchmark nonlinear systems and modeling the shape memory alloy actuator. The proposed training algorithm is compared with the other algorithms, such as the traditional DE and BP algorithm. As a result, the proposed method can improve the accuracy of the identification process.
Numerische Untersuchung zur Rauchgasströmung in energieeffizienten Gebäuden mit kontrollierter Wohnraumlüftung
Authors: Schubert Stefanie , Krause Ulrich 
Published: May 2017

AbstractDer vorliegende Beitrag ist ein Auszug aus einer CFD‐basierten Studie zum Einfluss der Lüftungstechnik auf die Rauchausbreitung und Brandentwicklung in einem energieeffizienten Gebäude. Es wurde ein Brand im Hauswirtschaftsraum eines Einfamilienhauses simuliert. Die Brandsimulationen wurden mit dem Programm Ansys CFX Version 14.5 berechnet. Das Programm wurde durch das Fractional‐Effective‐Dose‐Modell (FED) zur Beurteilung der Personensicherheit und ein Modell zur Brandausbreitung ergänzt. Die Luftzufuhr in dem Gebäude erfolgt über ein kombiniertes Zu‐ und Abluftsystem. Es wird der Druckgradient gezeigt, der sich zwischen dem Brandraum und dem angrenzenden Raum einstellt. Der zeitliche Verlauf von Gaskonzentrationen und Temperaturen im Brandraum wird vorgestellt. Mithilfe des FED‐Modells werden Aussagen zur Personensicherheit und Fluchtfähigkeit getroffen. Die Ausbreitung des Brandrauchs wird anhand eines Volumenrenderings gezeigt.
Anti‐inflammatory, antioxidant, and immunomodulatory effects of curcumin in ovalbumin‐sensitized rat
Authors: Shakeri Farzaneh , Boskabady Mohammad Hossein 
Published: May 2017

AbstractBackground: Anti‐inflammatory and antioxidant properties of curcumin have been shown. In this study, anti‐inflammatory, antioxidant, and immunomodulatory effects of curcumin in sensitized rat were evaluated. Methods: Six groups of rats including control (C), ovalbumin‐sensitized (as a rat model of asthma, S), S groups treated with curcumin (Cu 0.15, 0.30, and 0.60 mg/mL), and 1.25 μg/mL dexamethasone (S + D) were studied. Curcumin and dexamethasone were given in animals' drinking water during sensitization period. Total and differential WBC count, PLA2, TP, IFN‐γ, IL‐4, IgE, oxidant, and antioxidant biomarker levels in bronchoalveolar lavage fluid (BALF) were examined. Results: Total WBC, neutrophil and eosinophil counts, levels of PLA2, TP, IgE, IL‐4, NO2, NO3, and MDA in BALF were increased but lymphocyte percentage, SOD, CAT, thiol, and IFN‐γ levels and IFN‐γ/IL‐4 ratio decreased in S animals compared to controls (P < 0.001 for all cases). Treatment with all concentrations of curcumin significantly improved total WBC, PLA2, TP, IgE, IL‐4, IFN‐γ, IFN‐γ/IL‐4 ratio, SOD, thiol, NO2, and NO3 compared to S group (P < 0.01 to P < 0.001). Two higher concentrations of curcumin significantly decreased neutrophil and eosinophil counts and MDA level but increased IFN‐γ, CAT and lymphocyte values compared to S group (P < 0.001 for all cases). Dexamethasone treatment also significantly improved most of the measured parameters (P < 0.05 to P < 0.001) but it did not change IL‐4 and IFN‐γ levels and IFN‐γ/IL‐4 ratio. Conclusion: Anti‐inflammatory, antioxidant, and immunomodulatory effects of curcumin with more specific immunomodulatory effect on Th1/Th2 balance compared to dexamethasone in sensitized rats was shown. © 2017 BioFactors, 43(4):567–576, 2017
Cytomegalovirus infection in a splenectomized with β‐thalassemia major: immunocompetent or immunosuppressed?
Authors: Liatsos George D. , Pirounaki Maria , Lazareva Angelina , Kikezou Georgia , Dourakis Spyridon P. 
Published: May 2017

Key Clinical MessageWe should possibly revise our knowledge about risk assessment of splenectomized individuals with β‐thalassemia major. Besides their known risk of certain bacterial infection, they might be also in a risk of life‐threatening primary cytomegalovirus (CMV) infection and end‐, multi‐organ disease, in the context of their immunosuppression status. Prompt and appropriate treatment initiation can be life saving.
Photocatalytic Activity of Synthetic N‐doped TiO2/Reduced Graphene Oxide Crystalline Composites
Authors: Chen Jianxin , Wang Xinxin , Li Yinhui , Zhang Na , Su Min , Han Jian 
Published: May 2017

AbstractN‐doped TiO2/reduced graphene oxide (N‐TiO2/RGO) composites were prepared by a hydrothermal method. Characterization and photocatalytic tests showed that the N‐TiO2/RGO composites were more efficient for degrading effluents in comparison with the pure TiO2 powders and the N‐doped TiO2 powders. The photocatalytic performance of the composites was enhanced with the increase of the reduced graphene oxides' content, whose degradation rate constant was higher than that of N‐TiO2 under simulated sunlight irradiation. After five successive cycles, 50 % N‐TiO2/RGO still exhibited high activity, which indicates that the composites are stable under irradiation. An innovative strategy for the exploration of advanced photocatalysts in wastewater treatment is provided.
Process Intensification of n‐Butane Oxidation to Maleic Anhydride in a Millistructured Reactor
Authors: Hofmann Sebastian , Turek Thomas 
Published: May 2017

AbstractThe oxidation of n‐butane to maleic anhydride over an industrial vanadyl pyrophosphate oxide catalyst was investigated experimentally in millistructured reactors with varying slit widths to investigate the process intensification potential of this reaction. Although the smaller reactor behaved isothermally, even in the presence of high n‐butane concentrations, moderate hot spots never exceeding more than 15 K above the salt bath temperature occurred in the larger catalyst channel. After exposure to high n‐butane concentrations, a certain amount of catalyst deactivation was observed, which could be partly restored through reoxidation with pure oxygen. The reactor‐specific maleic anhydride productivities obtained are much larger than those in conventional multitubular reactors.
High‐Performance and Low‐Cost Sodium‐Ion Anode Based on a Facile Black Phosphorus−Carbon Nanocomposite
Authors: Peng Bo , Xu Yaolin , Liu Kai , Wang Xiaoqun , Mulder Fokko M. 
Published: May 2017

AbstractBlack phosphorus (BP) has received increasing research attention as an anode material in sodium‐ion batteries (SIBs), owing to its high capacity, electronic conductivity, and chemical stability. However, it is still challenging for BP‐based SIB anodes to achieve a high electrochemical performance utilizing cost‐effective materials and synthetic methods. This work presents a sodium‐ion anode based on a BP−carbon nanocomposite synthesized from commercial red phosphorus and low‐cost super P carbon black. Intimate interactions between BP and carbon are present, which helps to maintain the electrical conduction during cycling and, therefore, a high cycling stability is achieved. It exhibits a high capacity retention of 1381 mAh g−1 for sodium‐ion storage after 100 cycles, maintaining 90.5 % of the initial reversible capacity. Such high performance/materials cost ratio may provide direction for future phosphorus‐based anodes in high energy density SIBs.
Photoluminescent Peptide‐Based Nanostructures as FRET Donor for Fluorophore Dye
Authors: Diaferia Carlo , Sibillano Teresa , Giannini Cinzia , Roviello Valentina , Vitagliano Luigi , Morelli Giancarlo , Accardo Antonella 
Published: May 2017

AbstractA great interest has been recently generated by the discovery that peptide‐based nanostructures (NSs) endowed with cross‐β structure may show interesting photoluminescent (PL) properties. It was shown that NSs formed by PEGylated hexaphenylalanine (PEG8‐F6, PEG=polyethylene glycol) are able to emit at 460 nm when excited at 370 or 410 nm. Here, the possibility to transfer the fluorescence of these PEG8‐F6‐based NSs by foster resonance electron transfer (FRET) phenomenon to a fluorescent dye was explored. To achieve this aim, the 4‐chloro‐7‐nitrobenzofurazan (NBD) dye was encapsulated in these NSs. Structural data in solution and in solid state, obtained by a variety of techniques (circular dichroism, Fourier‐transform infrared spectroscopy, wide‐angle X‐ray scattering, and small‐angle X‐ray scattering), indicated that the organization of the peptide spine of PEG8‐F6 NS, which consists of anti‐parallel β‐sheets separated by a dry interface made of interacting phenylalanine side chains, was maintained upon NBD encapsulation. The spectroscopic characterization of these NSs clearly showed a red‐shift of the emission fluorescence peak both in solution and in solid state. This shift from 460 to 530 nm indicated that a FRET phenomenon from the peptide‐based to the fluorophore‐encapsulated NS occurred. FRET could also be detected in the PEG8‐F6 conjugate, in which the NBD was covalently bound to the amine of the compound. On the basis of these results, it is suggested that the red‐shift of the intrinsic PL of NSs may be exploited in the bio‐imaging field.
Intramolecular Pancake Bonding in Helical Structures
Authors: Takamuku Shota , Nakano Masayoshi , Kertesz Miklos 
Published: May 2017

AbstractInvited for the cover of this issue is the collaborative group of Miklos Kertesz from Georgetown University, USA, and Masayoshi Nakano from Osaka University, Japan. The image depicts head‐to‐tail covalent‐like through‐space pi–pi bonding between radicaloid terminal groups in pi‐conjugated helical molecules. Read the full text of the article at 10.1002/chem.201700999.
Structure–Activity Relationship Studies of the Cyclic Depsipeptide Natural Product YM‐254890, Targeting the GqProtein
Authors: Zhang Hang , Xiong Xiao‐Feng , Boesgaard Michael W. , Underwood Christina R. , Bräuner‐Osborne Hans , Strømgaard Kristian 
Published: May 2017

AbstractExtracellular signals perceived by G protein‐coupled receptors are transmitted via G proteins, and subsequent intracellular signaling cascades result in a plethora of physiological responses. The natural product cyclic depsipeptides YM‐254890 and FR900359 are the only known compounds that specifically inhibit signaling mediated by the Gqsubfamily. In this study we exploit a newly developed synthetic strategy for this compound class in the design, synthesis, and pharmacological evaluation of eight new analogues of YM‐254890. These structure–activity relationship studies led to the discovery of three new analogues, YM‐13, YM‐14, and YM‐18, which displayed potent and selective Gqinhibitory activity. This provides pertinent information for the understanding of the Gqinhibitory mechanism by this class of compounds and importantly provides a pathway for the development of labeled YM‐254890 analogues.
Taming the big to small: efficient selfish task allocation in mobile crowdsourcing systems
Authors: Li Qingyu , Yang Panlong , Fan Xiaochen , Tang Shaojie , Xiang Chaocan , Guo Deke , Li Fan 
Published: May 2017

SummaryThis paper investigates the selfish load balancing problem in mobile distributed crowdsourcing networks. Conventional methods heavily relied on cooperation among users to achieve balanced resource utilization in a platform‐centric view. In achieving fairly low communication and computational overhead, this work leverages the d‐choice method based on Ball and Bin theory for effective balancing under limited information and the Proportional Allocation scheme for selfish load balancing, maintaining good load balancing property among selfish users. Even with limited information, the balancing performance could be improved significantly. Moreover, theoretical analysis has been presented in convergence property. Extensive evaluations have been made to show that Chance‐Choice outperforms several existing algorithms. Typically, comparing with Proportional Allocation scheme, it could decrease the load gap between the maximum and the minimal in system by 50% to 80% and reduce the overhead complexity from O(n) to O(1) comparing with the Max‐weight Best Response algorithm, where n denotes the number of mobile users in a crowdsourcing system. Copyright © 2017 John Wiley & Sons, Ltd.
Ca2+‐Cl− Association in Water Revisited: the Role of Cation Hydration
Authors: Salanne Mathieu , Tazi Sami , Vuilleumier Rodolphe , Rotenberg Benjamin 
Published: May 2017

AbstractWe investigate the dissociation of a Ca2+‐Cl− pair in water using classical molecular dynamics simulations with a polarizable interaction potential, parameterized from ab initio calculations. By computing the potential of mean force as a function not only of the interionic distance but also of the coordination numbers by water molecules, we show that it is necessary to use a collective variable describing the cation hydration in order to capture the dissociation mechanism. In the contact ion pair, the Ca2+ cation has a first coordination sphere containing 5 or 6 water molecules. The minimum free‐energy path for dissociation involves a two‐step process: First one or two additional water molecules enter the cation coordination shell, increasing the coordination number up to 7 with an almost fixed interionic distance. Then the dissociation of the ionic pair occurs at this fixed coordination number.
Chlamydia trachomatis Transformation and Allelic Exchange Mutagenesis
Authors: Mueller Konrad E. , Wolf Katerina , Fields Kenneth A. 
Published: May 2017

AbstractGene inactivation is essential for forward and reverse genetic approaches to establish protein function. Techniques such as insertion or chemical mutagenesis have been developed to mutagenize chlamydiae via targeted or random mutagenesis, respectively. Both of these approaches require transformation of chlamydiae to either introduce insertion elements or complement mutants. We have recently developed a targeted mutagenesis strategy, fluorescence‐reported allelic exchange mutagenesis (FRAEM), to delete Chlamydia trachomatis L2 genes. This approach overcomes several barriers for genetically manipulating intracellular bacteria. Perhaps most significantly, FRAEM employs fluorescence reporting to indicate successful transformation and subsequent recombination events. Three protocols are provided that detail methods to construct gene‐specific suicide vectors, transform C. trachomatis L2 to select for recombinants, and isolate clonal populations via limiting dilution. In aggregate, these protocols will allow investigators to engineer C. trachomatis L2 strains carrying complete deletions of desired gene(s). © 2017 by John Wiley & Sons, Inc.