bluuebunny/crossref_metadata_2025_split huggingface dataset:
Biphenyl Derivatives from the Aerial Parts of Oenanthe javanica and Their COX‐2 Inhibitory Activities
Authors: Ma Qin‐Ge , Wei Rong‐Rui , Sang Zhi‐Pei 
Published: October 2018

AbstractFour new biphenyl derivatives (1–4), along with six known biphenyl derivatives (5–10) were isolated and elucidated by their detailed analyses of spectroscopic data and references from the aerial parts of Oenanthe javanica for the first time. Compounds (1–10) were assayed for their activities about the inhibition of COX‐2 enzyme in vitro for the first time. Compounds 1, 2, 4, and 6 showed inhibitory activities against COX‐2 with IC50 values ranging from 22.18±0.29 to 108.54±0.42 μm.
Deriving Ligand Orientation in Weak Protein–Ligand Complexes by DEEP‐STD NMR Spectroscopy in the Absence of Protein Chemical‐Shift Assignment
Authors: Nepravishta Ridvan , Walpole Samuel , Tailford Louise , Juge Nathalie , Angulo Jesus 
Published: October 2018

AbstractDifferential epitope mapping saturation transfer difference (DEEP‐STD) NMR spectroscopy is a recently developed powerful approach for elucidating the structure and pharmacophore of weak protein–ligand interactions, as it reports key information on the orientation of the ligand and the architecture of the binding pocket. The method relies on selective saturation of protein residues in the binding site and the generation of a differential epitope map by observing the ligand, which depicts the nature of the protein residues making contact with the ligand in the bound state. Selective saturation requires knowledge of the chemical‐shift assignment of the protein residues, which can be obtained either experimentally by NMR spectroscopy or predicted from 3D structures. Herein, we propose a simple experimental procedure to expand the DEEP‐STD NMR methodology to protein–ligand cases in which the spectral assignment of the protein is not available. This is achieved by experimentally identifying the chemical shifts of the residues present in binding hot‐spots on the surface of the receptor protein by using 2D NMR experiments combined with a paramagnetic probe.
Melody valve in mitral position: Complete fracture causing acute mitral stenosis in a child
Authors: Morrical Brandon D. , Dearani Joseph A. , Cabalka Allison K. 
Published: October 2018

AbstractWe present a case of a 7‐year‐old boy with a history of multiple mitral valve interventions and subsequent Melody valve placement in the mitral position, who presented with acute mitral stenosis due to complete fracture of the Melody stent. He was born early with severe mitral and tricuspid insufficiency due to valvular dysplasia, and ended up with 4 sternotomies before the age of 2 due to mitral valve dysfunction and recurrent prosthetic valve thrombosis. He then developed mixed stenosis and regurgitation at age 6, and to avoid another sternotomy, valve‐in‐valve therapy with off‐label use of a 20‐mm Melody valve was done with hybrid procedure via trans‐apical approach. Eight months later he presented with acutely worsened mitral stenosis (mean gradient 20 mm Hg), due to fracture of the proximal stent. While the safety and efficacy of the Melody valve has been well established especially in the pulmonary position, stent fracture is a known and potentially serious complication. As with any novel valve therapy, close follow‐up and frequent imaging may be warranted to watch for loss of stent integrity, particularly if clinical symptoms of valve dysfunction occur.
Successful nonoperative management of high output enterocutaneous fistulae in high surgical risk HIV‐positive patients: Two case reports and literature review
Authors: Muchuweti David , Muguti Edwin Gamba , Mungazi Simbarashe Gift 
Published: October 2018

Key Clinical MessageManagement of enterocutaneous fistulae is challenging, often requiring a multidisciplinary approach. In high output fistulae, surgery is advocated after control of sepsis, adequate fluid and electrolyte repletion, and nutritional support. Surgery may, however, be contraindicated in the presence of sepsis and malnutrition. The presence of HIV infection brings extra challenges.
Printed Organic Transistor‐Based Enzyme Sensor for Continuous Glucose Monitoring in Wearable Healthcare Applications
Authors: Mano Taisei , Nagamine Kuniaki , Ichimura Yusuke , Shiwaku Rei , Furusawa Hiroyuki , Matsui Hiroyuki , Kumaki Daisuke , Tokito Shizuo 
Published: October 2018

AbstractA printed extended‐gate‐type organic transistor‐based enzyme sensor for the continuous monitoring of D‐glucose has been developed through a simple modification of the electrical circuit. The sensor is composed of a glucose oxidase (GOx)/Prussian blue (PB)‐modified extended‐gate electrode and an Ag/AgCl reference electrode, which are connected to the gate and source electrodes of an organic transistor, respectively. The GOx/PB‐modified extended‐gate electrode and Ag/AgCl reference electrode were short‐circuited by an external resistor to spontaneously induce redox cycling of PB. Continuous monitoring of the source‐drain current of the organic transistor for various concentrations of D‐glucose was successfully demonstrated in this system. This is the first report of the transistor‐based enzyme sensor exhibiting reversible response to the analytes in physiologically buffered solution without the addition of any chemical reagents. This new type of printed organic transistor‐based enzyme sensor will greatly contribute to the development of wearable biosensors for non‐invasive monitoring of biomarkers in externally secreted bodily fluids such as tears, saliva, and sweat.
Aqueous‐Phase Synthesis of Size‐Tunable PbSe Nanocubes at Room Temperature for Optical Property Characterization
Authors: Chiu Ming‐Shu , Lin Chun‐Chieh , Lee An‐Ting , Huang Yi‐Chuan , Huang Michael H. 
Published: October 2018

AbstractA simple aqueous‐phase synthesis of PbSe nanocubes with tunable sizes has been developed by first preparing a Na2SeSO3 stock solution through dissolution of selenium powder in a solution of Na2SO3 at 90–100 °C for 30 min, and adding part of this solution to a mixture of lead acetate and acetic acid at room temperature with stirring for only 5–8 min to complete the nanocrystal growth. Adjusting the volume of acetic acid and Na2SeSO3 solution added enabled the size of the nanocrystals to be tuned, with average edge lengths of 13 to 121 nm attained. Changes in solution color revealed very different crystal growth rates for the 13 and 121 nm nanocubes. The PbSe cubes exhibit size‐dependent absorption bands in the ultraviolet and visible‐light region; the band positions show progressive redshifts with increasing particle size. Slight photocatalytic activity upon 532 nm laser irradiation of the nanocubes suggests the presence of higher energy levels in the band structure of PbSe. The synthetic conditions can be easily scaled up to obtain a large quantity of PbSe nanocubes for applications.
Amine‐Borane Dehydrogenation and Transfer Hydrogenation Catalyzed by α‐Diimine Cobaltates
Authors: Maier Thomas M. , Sandl Sebastian , Shenderovich Ilya G. , Jacobi von Wangelin Axel , Weigand Jan J. , Wolf Robert 
Published: October 2018

AbstractAnionic α‐diimine cobalt complexes, such as [K(thf)1.5{(DippBIAN)Co(η4‐cod)}] (1; Dipp=2,6‐diisopropylphenyl, cod=1,5‐cyclooctadiene), catalyze the dehydrogenation of several amine‐boranes. Based on the excellent catalytic properties, an especially effective transfer hydrogenation protocol for challenging olefins, imines, and N‐heteroarenes was developed. NH3BH3 was used as a dihydrogen surrogate, which transferred up to two equivalents of H2 per NH3BH3. Detailed spectroscopic and mechanistic studies are presented, which document the rate determination by acidic protons in the amine‐borane.
Permethylated Disila[2]metallocenophanes of Group 14 and 15 Elements
Authors: Stahlich Angelika S. D. , Huch Volker , Grandjean Alexander , Rohe Kevin , Leszczyńska Kinga I. , Scheschkewitz David , Schäfer André 
Published: October 2018

AbstractPermethylated disila[2]metallocenophanes of silicon, germanium, tin, lead, 2 a–d, (tetrelocenophanes) and antimony, 3 a,b, (pnictogenocenophanes) are described. In the case of antimony, a chloro‐substituted stibonocenophane, 3 a, as well as cationic stibonocenophanium tetrachloroaluminate and tetraphenylborate salts, 3 b[X] (X=[AlCl4], [BPh4]), were synthesized. These represent the first examples of metallocenophanes of any Group 15 element. All compounds were studied in solution and in the solid state. Without exception the ansa‐bridge exerts a strong influence on the bending angle of the two Cp‐ligands. For disila[2]plumbocenophane, 2 d, its reactivity towards Group 15 halides was probed. Treatment of disila[2]plumbocenophane, 2 d, with two equivalents of phosphorus(III) chloride or arsenic(III) chloride, results in a ring‐opening reaction and gives the bis(dihalopnictogenyl)‐substituted products, 4 a,b.
Construction of a Meroterpenoid‐Like Compounds Library Based on Diversity‐Enhanced Extracts
Authors: Kikuchi Haruhisa , Kawai Kosuke , Nakashiro Yota , Yonezawa Takayuki , Kawaji Kumi , Kodama Eiichi. N. , Oshima Yoshiteru 
Published: October 2018

AbstractThe structural diversity of natural products and their derivatives have long contributed to the development of new drugs. However, the difficulty in obtaining compounds bearing skeletally novel structures has recently led to a decline of pharmaceutical research into natural products. This paper reports the construction of a meroterpenoid‐like library containing 25 compounds with diverse molecular scaffolds obtained from diversity‐enhanced extracts. This method constitutes an approach for increasing the chemical diversity of natural‐product‐like compounds by combining natural product chemistry and diversity‐oriented synthesis. Extensive pharmacological screening of the library revealed promising compounds for anti‐osteoporotic and anti‐lymphoma/leukemia drugs. This result indicates that the use of diversity‐enhanced extracts is an effective methodology for producing chemical libraries for the purpose of drug discovery.
Nickel‐Catalyzed Electrooxidative C−H Amination: Support for Nickel(IV)
Authors: Zhang Shou‐Kun , Samanta Ramesh C. , Sauermann Nicolas , Ackermann Lutz 
Published: October 2018

AbstractNickel‐catalyzed electrochemical C−H aminations were accomplished by chemo‐ and position‐selective C−H activation with ample scope. Detailed mechanistic studies highlighted a facile C−H cleavage with unique chemo‐selectivity, while cyclovoltammetric analysis provided support for a nickel(II/III/IV) manifold.
The connection between the cardiac glycoside‐induced senescent cell morphology and Rho/Rho kinase pathway
Authors: Şimay Yaprak Dilber , Özdemir Aysun , İbişoğlu Burçin , Ark Mustafa 
Published: October 2018

AbstractRecently drug‐induced senescence has gained momentum as a new approach in cancer therapy. It is accepted that senescent cells display typical phenotypic features including flattened, enlarged, and multinucleated cell morphology. However, it is not well elucidated how these morphological alterations occur. The current study evaluates the possible role of Rho/Rho kinase pathway in cardiac glycoside‐induced senescent cell morphology in HeLa cells. Our results indicate that the administration of cardiac glycosides, ouabain, digoxin, bufalin, to HeLa cells induced cellular senescence leading to an increase in the volume, area and maximum thickness of the cells. Although preincubation of specific Rho kinase inhibitor Y‐27632 did not inhibit the occurrence of cardiac glycoside‐induced senescence in cells, it reduced the cell area and cell volume. Inhibition of Rho by CT04 produced similar results as seen for the preincubation of Y‐27632. In addition, inhibition of Rock caused a decrease in increased actin stress fibers in senescent cells induced by ouabain. Additionally, preincubation of Y‐27632 decreased the ouabain‐induced the phosphorylation of MYPT and cofilin. In conclusion, Rock inhibition‐mediated alteration of senescent cell morphology may be associated with the decreased actin stress fibers formation. Since it is known that secretory activity is accompanied by the changes of cell morphology, these morphological alterations observed by the inhibition of Rho/Rho kinase pathway may also lead to important secretory functions of senescent cells.
Discovery and Structure–Activity Relationships of N‐Aryl 6‐Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors
Authors: Boutard Nicolas , Białas Arkadiusz , Sabiniarz Aleksandra , Guzik Paweł , Banaszak Katarzyna , Biela Artur , Bień Marcin , Buda Anna , Bugaj Barbara , Cieluch Ewelina , Cierpich Anna , Dudek Łukasz , Eggenweiler Hans‐Michael , Fogt Joanna , Gaik Monika , Gondela Andrzej , Jakubiec Krzysztof , Jurzak Mirek , Kitlińska Agata , Kowalczyk Piotr , Kujawa Maciej , Kwiecińska Katarzyna , Leś Marcin , Lindemann Ralph , Maciuszek Monika , Mikulski Maciej , Niedziejko Paulina , Obara Alicja , Pawlik Henryk , Rzymski Tomasz , Sieprawska‐Lupa Magdalena , Sowińska Marta , Szeremeta‐Spisak Joanna , Stachowicz Agata , Tomczyk Mateusz M. , Wiklik Katarzyna , Włoszczak Łukasz , Ziemiańska Sylwia , Zarębski Adrian , Brzózka Krzysztof , Nowak Mateusz , Fabritius Charles‐Henry 
Published: October 2018

AbstractEnergy and biomass production in cancer cells are largely supported by aerobic glycolysis in what is called the Warburg effect. The process is regulated by key enzymes, among which phosphofructokinase PFK‐2 plays a significant role by producing fructose‐2,6‐biphosphate; the most potent activator of the glycolysis rate‐limiting step performed by phosphofructokinase PFK‐1. Herein, the synthesis, biological evaluation and structure–activity relationship of novel inhibitors of 6‐phosphofructo‐2‐kinase/fructose‐2,6‐biphosphatase 3 (PFKFB3), which is the ubiquitous and hypoxia‐induced isoform of PFK‐2, are reported. X‐ray crystallography and docking were instrumental in the design and optimisation of a series of N‐aryl 6‐aminoquinoxalines. The most potent representative, N‐(4‐methanesulfonylpyridin‐3‐yl)‐8‐(3‐methyl‐1‐benzothiophen‐5‐yl)quinoxalin‐6‐amine, displayed an IC50 of 14 nm for the target and an IC50 of 0.49 μm for fructose‐2,6‐biphosphate production in human colon carcinoma HCT116 cells. This work provides a new entry in the field of PFKFB3 inhibitors with potential for development in oncology.
The distribution, number, and certain neurochemical identities of infracortical white matter neurons in a lar gibbon (Hylobates lar) brain
Authors: Swiegers Jordan , Bhagwandin Adhil , Sherwood Chet C. , Bertelsen Mads F. , Maseko Busisiwe C. , Hemingway Jason , Rockland Kathleen S. , Molnár Zoltán , Manger Paul R. 
Published: October 2018

AbstractWe examined the number, distribution, and immunoreactivity of the infracortical white matter neuronal population, also termed white matter interstitial cells (WMICs), in the brain of a lesser ape, the lar gibbon. Staining for neuronal nuclear marker (NeuN) revealed WMICs throughout the infracortical white matter, these cells being most numerous and dense close to cortical layer VI, decreasing significantly in density with depth in the white matter. Stereological analysis of NeuN‐immunopositive cells revealed a global estimate of ~67.5 million WMICs within the infracortical white matter of the gibbon brain, indicating that the WMICs are a numerically significant population, ~2.5% of the total cortical gray matter neurons that would be estimated for a primate brain the mass of that of the lar gibbon. Immunostaining revealed subpopulations of WMICs containing neuronal nitric oxide synthase (nNOS, ~7 million in number, with both small and large soma volumes), calretinin (~8.6 million in number, all of similar soma volume), very few WMICs containing parvalbumin, and no calbindin‐immunopositive neurons. These nNOS, calretinin, and parvalbumin immunopositive WMICs, presumably all inhibitory neurons, represent ~23.1% of the total WMIC population. As the white matter is affected in many cognitive conditions, such as schizophrenia, autism and also in neurodegenerative diseases, understanding these neurons across species is important for the translation of findings of neural dysfunction in animal models to humans. Furthermore, studies of WMICs in species such as apes provide a crucial phylogenetic context for understanding the evolution of these cell types in the human brain.
Cross‐Linking Building Blocks Using a “Boronate Bridge” to Build Functional Hybrid Materials
Authors: Nakahata Masaki , Sakai Shinji 
Published: October 2018

AbstractBoronic acids are not only a substrate for metal‐catalyzed cross‐coupling but also a molecular recognition tool. Especially, boronic acid‐diol or boronate‐diol interactions have been used to construct molecular‐scale self‐assemblies. This focus review summarizes recent researches using boronic acids as a bridge between similar or dissimilar (macro)molecules to build functional hybrid materials. Functional properties of boronic acid moieties such as molecular selectivity and stimuli‐responsiveness impart the materials with characteristic functions suitable for applications such as release systems, dynamic materials, and bioactive surfaces and scaffolds.
Individual predictors of adolescent adjustment to maternal cancer: The role of perceived stress, coping, social support, attachment, and self‐efficacy
Authors: Rodriguez Leonor , Groarke AnnMarie , Dolan Pat 
Published: October 2018

AbstractBackgroundCancer is among the leading causes of morbidity and mortality around the world. The National Cancer Registry of Ireland reported in 2015 that there were 9312 new cases of female cancers per year, breast cancer being the most common type diagnosed. Research has identified that parental cancer is a stressful situation that can have a strong impact on adolescents' lives; however, some adolescents can turn a negative event into a way of enhancing their skills and psychological resources. This variability needs to be explored further to identify how individual differences contribute to different adjustment experiences for adolescents whose mothers are diagnosed with cancer, namely differences in adolescent coping, self‐efficacy, social support, life satisfaction, and attachment.AimThe objective of this study was to examine the relative impact of perceived stress, coping, perceived social support, maternal attachment, and self‐efficacy on adolescent adjustment (mood and life satisfaction).MethodData was collected from 40 adolescents within 38 months of a maternal cancer diagnosis. They completed online questionnaires assessing perceived stress, coping, perceived social support, attachment, self‐efficacy, and adjustment (life satisfaction, negative affect, positive affect, depression, and anxiety).ResultsHierarchical regression analyses showed that perceived stress and coping were the strongest predictors of adjustment explaining variance on all adjustment indices. Maternal attachment, perceived social support, and self‐efficacy were less powerful predictors of adjustment. The model, however, failed to explain any variance on depression and anxiety. Moderation analyses revealed that social support moderated the relationship between perceived stress and positive affect for adolescents with high levels of perceived social support.ConclusionsFindings show that lower perceived stress and positive coping were the best predictors of adjustment in adolescents facing maternal cancer. Results suggest that adolescents could be screened for levels of perceived stress and coping style to identify adolescents who are at risk of poor adjustment when they are adjusting to maternal cancer.
TensorFlow at Scale: Performance and productivity analysis of distributed training with Horovod, MLSL, and Cray PE ML
Authors: Kurth Thorsten , Smorkalov Mikhail , Mendygral Peter , Sridharan Srinivas , Mathuriya Amrita 
Published: October 2018

SummaryDeep learning has proven to be a successful tool for solving a large variety of problems in various scientific fields and beyond. In recent years, the models as well as the available datasets have grown bigger and more complicated, and thus, an increasing amount of computing resources is required in order to train these models in a reasonable amount of time. Besides being able to use HPC resources, deep learning model developers want flexible frameworks which allow for rapid prototyping. One of the most important of these frameworks is Google TensorFlow, which provides both features, ie, good performance as well as flexibility. In this paper, we discuss different solutions for scaling the TensorFlow Framework to thousands of nodes on contemporary Cray XC supercomputing systems.
Scalable network analytics for characterization of outbreak influence in voluminous epidemiology datasets
Authors: Shah Naman , Malensek Matthew , Shah Harshil , Pallickara Shrideep , Pallickara Sangmi Lee 
Published: October 2018

SummaryPlanning for large‐scale epidemiological outbreaks in livestock populations often involves executing compute‐intensive disease spread simulations. To capture the probabilities of various outcomes, these simulations are executed several times over a collection of representative input scenarios, producing voluminous data. The resulting datasets contain valuable insights, including sequences of events that lead to extreme outbreaks. However, discovering and leveraging such information is also computationally expensive. In this study, we set out to achieve two goals, ie, (1) providing a distributed framework for modeling disease transmission at scale using Spark, including improvements to the default GraphX partitioning strategy, and (2) giving planners and epidemiologists a means to analyze interactions between entities (herds) during simulated disease outbreaks. Using our disease transmission network (DTN), planners or analysts can isolate herds that have a disproportionate effect on epidemiological outcomes, enabling effective allocation of limited resources such as vaccinations and field personnel. We use a representative dataset to verify our approach and optimized the underlying graph partitioning algorithm to ensure the system will scale with increases in the dataset size or number of participating machines. Our analysis includes identification of influential herds as well as the creation of machine learning models for accurate classifications that generalize to other datasets.
Synthesis of Fluorescence Turn‐On DNA Hybridization Probe Using the DEAtC 2′‐Deoxycytidine Analog
Authors: Turner M. Benjamin , Anderson Brooke A. , Samaan George N. , Coste Michael , Burns Dillon D. , Purse Byron W. 
Published: October 2018

AbstractDEAtC is a tricyclic 2′‐deoxycytidine analog that can be incorporated into oligonucleotides by solid‐phase synthesis and that exhibits a large fluorescence enhancement when correctly base‐paired with a guanine base in a DNA‐DNA duplex. The synthesis of DEAtC begins with 5‐amino‐2‐methylbenzothiazole and provides the DEAtC nucleobase analog over five synthetic steps. This nucleobase analog is then silylated using N,O‐bis(trimethylsilyl)acetamide and conjugated to Hoffer's chlorosugar to provide the protected DEAtC nucleoside in good yield. Following protective‐group removal and chromatographic isolation of the β‐anomer, dimethoxytritylation and phosphoramidite synthesis offer the monomer for solid‐phase DNA synthesis. Solid‐phase DNA synthesis conditions using extended coupling of the DEAtC amidite and a short deprotection time are employed to maximize efficiency. By following the protocols described in this unit, the DEAtC fluorescent probe can be synthesized and can be incorporated into any desired synthetic DNA oligonucleotide. © 2018 by John Wiley & Sons, Inc.