bluuebunny/crossref_metadata_2025 huggingface dataset:
A wide‐line low frequency electron paramagnetic resonance spectrometer
Authors: Switala Lauren E. , Ryan William J. , Hoffman Merlin , Javier Stephany , Black Baron E. , Hornak Joseph P.
Published: October 2017

A continuous wave, homodyne, low frequency electron paramagnetic resonance spectrometer is described which can accommodate 15 cm diameter objects. The spectrometer can utilize small volume and surface coil probes operating between 100 and 500 MHz. The magnetic field can be scanned between 0 and 35 mT and is thus suitable for g < 2 spins and wide absorption lines. The spectrometer can record conventional field swept, field cycled, and spatially resolved spectra. Details of the instrument design and representative spectra from six different samples are presented. This design has applications to study objects with cultural heritage significance.
AAA ‐ autonomous anonymous user authentication and its application in V2G
Authors: Braeken A. , Touhafi Abdellah
Published: October 2017

Cloud computing offers a simple way to provide access to servers, storage, databases, and a broad set of application services over the Internet. Its popularity is growing spectacularly. Consequently, there is a need for strong authentication schemes, offering besides data privacy also identity privacy during these actions. Therefore, this paper presents 2 user‐friendly protocols, called the autonomous, anonymous, and authentication—AAA1 and AAA2—schemes, able to derive the required security material at user's side without the need of a secure channel between user and registration center. The protocol AAA2 has the added functionality to guarantee unforgeability and non‐repudiation of the request. Only simple elliptic curve operations, together with hashes and symmetric key encryptions are used. The proposed protocols are 2‐factor based, requiring the knowledge of the password and the possession of a correctly installed smartphone, and are very efficient to be executed on the smartphone because of a small amount of computations. As an application, we show how AAA1 can be utilized in a communication protocol for monitoring and AAA2 for charging and discharging of electrical vehicles with the smart grid. Moreover, these proposed solutions allow a much better performance, compared with the state of the art protocols in this field.
A quasi‐cache‐aware model for optimal domain partitioning in parallel geometric multigrid
Authors: Saxena Gaurav , Jimack Peter K. , Walkley Mark A.
Published: October 2017

Stencil computations form the heart of numerical simulations to solve Partial Differential Equations using Finite Difference, Finite Element, and Finite Volume methods. Geometric Multigrid is an optimal
, hierarchical tool employing stencil computations in its chief constituents, namely, smoothing, restriction, and interpolation. When Multigrid is parallelized over distributed‐shared memory architectures, traditionally, the domain partitioning creates cubic partitions of the mesh to minimize overall communication. Thus, the orthodox approach considers only load‐balancing and communication minimization for completely determining the domain partitioning. In this article, we show that these two factors are not sufficient to obtain optimal partitions for Parallel Geometric Multigrid. To this effect, we develop and validate a high level analytical model to show that “close to 2‐D” partitions for Geometric Multigrid can give higher performance than the partitions returned by the MPI_Dims_create() function which minimizes the communication volume by default. We quantify sub‐domain level cache‐misses in Parallel Geometric Multigrid and obtain families of optimal domain partitions. We conclude that the sub‐domain level cache‐misses for the application‐specific stencil computational kernel and communicated planes should be taken into account in addition to communication minimization/load‐balance to obtain optimal partitions for Parallel Geometric Multigrid.
An evaluation of the state of time synchronization on leadership class supercomputers
Authors: Jones Terry , Ostrouchov George , Koenig Gregory A. , Mondragon Oscar H. , Bridges Patrick G.
Published: October 2017

We present a detailed examination of time agreement characteristics for nodes within extreme‐scale parallel computers. Using a software tool we introduce in this paper, we quantify attributes of clock skew among nodes in three representative high‐performance computers sited at three national laboratories. Our measurements detail the statistical properties of time agreement among nodes and how time agreement drifts over typical application execution durations. We discuss the implications of our measurements, why the current state of the field is inadequate, and propose strategies to address observed shortcomings.
Effect of Chronic Kidney Disease on Nonrenal Elimination Pathways: A Systematic Assessment of CYP1A2, CYP2C8, CYP2C9, CYP2C19, and OATP
Authors: Tan Ming‐Liang , Yoshida Kenta , Zhao Ping , Zhang Lei , Nolin Thomas D. , Piquette‐Miller Micheline , Galetin Aleksandra , Huang Shiew‐Mei
Published: October 2017

Our recent studies have shown that chronic kidney disease (CKD) affects the pharmacokinetics (PKs) of cytochrome P450 (CYP)2D6‐metabolized drugs, whereas effects were less evident on CYP3A4/5. Therefore, the effect of CKD on the disposition of CYP1A2‐metabolized, CYP2C8‐metabolized, CYP2C9‐metabolized, CYP2C19‐metabolized, and organic anion‐transporting polypeptide (OATP)‐transported drugs was investigated. We identified dedicated CKD studies with 6, 5, 6, 4, and 12 “model” substrates for CYP1A2, CYP2C8, CYP2C9, CYP2C19, and OATP, respectively. Our analyses suggest that clearance of OATP substrates decreases as kidney function declines. Similar trends were seen for CYP2C8; but overlap between some CYP2C8 and OATP substrates highlights that their interplay needs further investigation. In contrast, the effect of CKD on CYP1A2, CYP2C9, and CYP2C19 was variable and modest compared to CYP2C8 and OATP. This improved understanding of elimination‐pathway‐dependency in CKD is important to inform the need and conduct of PK studies in these patients for nonrenally eliminated drugs.
Predominance of neutrophils in the cerebrospinal fluid of patients treated with intravenous immunoglobulin
Authors: Renshaw Andrew A. , Gould Edwin W.
Published: October 2017

Patients treated with intravenous immunoglobulin can present with numerous neutrophils in the cerebrospinal fluid.
Evolutionary structure of Plasmodium falciparum major variant surface antigen genes in South America: Implications for epidemic transmission and surveillance
Authors: Rougeron Virginie , Tiedje Kathryn E. , Chen Donald S. , Rask Thomas S. , Gamboa Dionicia , Maestre Amanda , Musset Lise , Legrand Eric , Noya Oscar , Yalcindag Erhan , Renaud François , Prugnolle Franck , Day Karen P.
Published: October 2017

Strong founder effects resulting from human migration out of Africa have led to geographic variation in single nucleotide polymorphisms (SNPs) and microsatellites (MS) of the malaria parasite, Plasmodium falciparum. This is particularly striking in South America where two major founder populations of P. falciparum have been identified that are presumed to have arisen from the transatlantic slave trade. Given the importance of the major variant surface antigen of the blood stages of P. falciparum as both a virulence factor and target of immunity, we decided to investigate the population genetics of the genes encoding “Plasmodium falciparum Erythrocyte Membrane Protein 1” (PfEMP1) among several countries in South America, in order to evaluate the transmission patterns of malaria in this continent. Deep sequencing of the DBLα domain of var genes from 128 P. falciparum isolates from five locations in South America was completed using a 454 high throughput sequencing protocol. Striking geographic variation in var DBLα sequences, similar to that seen for SNPs and MS markers, was observed. Colombia and French Guiana had distinct var DBLα sequences, whereas Peru and Venezuela showed an admixture. The importance of such geographic variation to herd immunity and malaria vaccination is discussed.
Impacts of environmental factors on the climbing behaviors of herbaceous stem‐twiners
Authors: Hu Liang , Chen Youfang , Liu Meicun
Published: October 2017

The curvature of the helical trajectory formed by herbaceous stem‐twiners has been hypothesized to be constant on uniformly sized cylindrical supports and remains constant on different supports varying in diameter. However, experimental studies on the constant curvature hypothesis have been very limited. Here, we tested the hypothesis in a series of experiments on five herbaceous stem‐twiners (Ipomoea triloba, Ipomoea nil, Phaseolus vulgaris, Vigna unguiculata, and Mikania micrantha). We investigated how internode characteristics (curvature [β], diameter [d], and length [L]) and success rate (SR) of twining shoots would be affected by support thickness (D), temperature (T), illumination, and support inclination. The results showed that: (1) the SR of tested species decreased, but d increased with increasing support thickness. The β of the twining shoots on erect cylindrical poles was not constant, but it decreased with increasing d or support thickness. (2) The SR of tested species was not obviously reduced under low‐temperature conditions, but their β was significantly higher and d significantly lower when temperature was more than 5°C lower. (3) The SR, d, and L of two tested Ipomoea species significantly declined, but β increased under 50% shading stress. (4) The curvatures of upper semicycles of I. triloba shoots on 45° inclined supports were not significantly different from curvatures of those shoots climb on erect supports, whereas the curvatures of lower semicycles were 40%–72% higher than curvatures of upper semicycles. Synthesis: Our study illustrates that stem curvatures of a certain herbaceous stem‐twiners are not constant, but rather vary in response to external support, temperature, and illumination conditions. We speculate that herbaceous stem‐twiners positively adapt to wide‐diameter supports by thickening their stems and by reducing their twining curvatures. This insight helps us better understand climbing processes and dynamics of stem‐twiners in forest communities and ecosystems.
Fast, slow, and adaptive management of habitat modification–invasion interactions: woodland caribou (Rangifer tarandus)
Authors: Wilman Elizabeth A. , Wilman Elspeth N.
Published: October 2017

Woodland caribou (Rangifer tarandus) are declining throughout much of their North American range. In Alberta, industrial development is the major driver for the disturbance to caribou habitat and ecosystem dynamics involving the invasion of other ungulates and predators. Non‐linear predation increases the chances of extirpation. Reversing the decline of an individual herd requires some combination of habitat protection, slow habitat restoration, and control of the faster‐to‐adjust invading ungulates and/or predators. To explain the ecosystem dynamics affecting the decline, and its potential reversal, we develop a mathematical ecological model that incorporates the interactive effects within and between trophic levels, between slow and fast ecosystem variables, and includes non‐linearity. The most effective mix of fast variable controls depends on the relationships among caribou, predators, and their primary prey. Uncertainties create challenges. Even if fast variable controls improve caribou numbers, habitat restoration is necessary to permanently reverse the decline of an individual herd. However, the outcomes of habitat restoration actions are highly uncertain. Uncertainty is addressed at the provincial scale by combining the model with active adaptive management, and the closely related real options approach, which both guarantees against the worst outcome of provincial extirpation and allows further development if restoration activities are successful.
Long‐term safety of intravenous cardiovascular agents in acute heart failure: results from the European Society of Cardiology Heart Failure Long‐Term Registry
Authors: Mebazaa Alexandre , Motiejunaite Justina , Gayat Etienne , Crespo‐Leiro Maria G. , Lund Lars H. , Maggioni Aldo P. , Chioncel Ovidiu , Akiyama Eiichi , Harjola Veli‐Pekka , Seferovic Petar , Laroche Cecile , Julve Marisa Sanz , Roig Eulalia , Ruschitzka Frank , Filippatos Gerasimos ,   on behalf of the ESC Heart Failure Long‐Term Registry Investigators
Published: October 2017

Aims

The aim of this study was to assess long‐term safety of intravenous cardiovascular agents—vasodilators, inotropes and/or vasopressors—in acute heart failure (AHF).

Methods and results

The European Society of Cardiology Heart Failure Long‐Term (ESC‐HF‐LT) registry was a prospective, observational registry conducted in 21 countries. Patients with unscheduled hospitalizations for AHF (n = 6926) were included: 1304 (18.8%) patients received a combination of intravenous (i.v.) vasodilators and diuretics, 833 (12%) patients received i.v. inotropes and/or vasopressors. Primary endpoint was long‐term all‐cause mortality. Main secondary endpoints were in‐hospital and post‐discharge mortality. Adjusted hazard ratio (HR) showed no association between the use of i.v. vasodilator and diuretic and long‐term mortality [HR 0.784, 95% confidence interval (CI) 0.596–1.032] nor in‐hospital mortality (HR 1.049, 95% CI 0.592–1.857) in the matched cohort (n = 976 paired patients). By contrast, adjusted HR demonstrated a detrimental association between the use of i.v. inotrope and/or vasopressor and long‐term all‐cause mortality (HR 1.434, 95% CI 1.128–1.823), as well as in‐hospital mortality (HR 1.873, 95% CI 1.151–3.048) in the matched cohort (n = 606 paired patients). No association was found between the use of i.v. inotropes and/or vasopressors and long‐term mortality in patients discharged alive (HR 1.078, 95% CI 0.769–1.512). A detrimental association with inotropes and/or vasopressors was seen in all geographic regions and,
among catecholamines, dopamine was associated with the highest risk of death (HR 1.628, 95% CI 1.031–2.572 vs. no inotropes).

Conclusions

Vasodilators did not demonstrate any association with long‐term clinical outcomes, while inotropes and/or vasopressors were associated with increased risk of all‐cause death, mostly related to excess of in‐hospital mortality in AHF.
Prochiral Diheteroaryl Sulfoxides and Their Reactions with (S)‐Li2‐BINOLate‐Activated Diisobutylmagnesium
Authors: Ruppenthal Simon , Brückner Reinhard
Published: October 2017

5‐Membered ring heterocycles were α‐lithiated or α‐magnesiated so that they attacked SOCl2 or SO(OMe)2 forming symmetric – i.e. prochiral – diheteroaryl sulfoxides. The latter were treated with a 0.5‐ or 1.2‐fold molar amount of 5:4 mixtures of dilithium (S)‐BINOLate and diisobutylmagnesium. This allowed five asymmetric sulfoxide/magnesium exchange reactions to occur. They delivered asymmetric sulfoxides in up to 77 % yield and with up to 88 % ee. Surprisingly, four related diheteroaryl sulfoxides, bis(2‐pyridyl) sulfoxide, and bis(3‐pyridyl) sulfoxide were unamenable to such exchanges and decomposed instead.
Cu‐Catalysed Mild Synthesis of N‐Imidoyl and N‐Oxoimidoyl Sulfonimidamides through the Three‐Component Coupling of Sulfonimidamides, Azides, and Alkynes
Authors: Nandi Ganesh Chandra
Published: October 2017

Hitherto unknown N‐imidoyl sulfonimidamides have been synthesized by a Cu‐catalysed mild one‐pot multicomponent reaction of sulfonimidamides, azides, and alkynes in THF at room temperature under air in moderate to good yield. Furthermore, in the presence of molecular oxygen, the N‐imidoyl sulfonimidamides were further oxidized to give N‐oxoimidoyl sulfonimidamides.
Multiscale block spectral solution for unsteady flows
Authors: He L.
Published: October 2017

Many problems of interest are characterized by 2 distinctive and disparate scales and a huge multiplicity of similar small‐scale elements. The corresponding scale‐dependent solvability manifests itself in the high gradient flow around each element needing a fine mesh locally and the similar flow patterns among all elements globally. In a block spectral approach making use of the scale‐dependent solvability, the global domain is decomposed into a large number of similar small blocks. The mesh‐pointwise block spectra will establish the block‐block variation, for which only a small set of blocks need to be solved with a fine mesh resolution. The solution can then be very efficiently obtained by coupling the local fine mesh solution and the global coarse mesh solution through a block spectral mapping. Previously, the block spectral method has only been developed for steady flows. The present work extends the methodology to unsteady flows of short temporal and spatial scales (eg, those due to self‐excited unsteady vortices and turbulence disturbances). A source term–based approach is adopted to facilitate a two‐way coupling in terms of time‐averaged flow solutions. The global coarse base mesh solution provides an appropriate environment and boundary condition to the local fine mesh blocks, while the local fine mesh solution provides the source terms (propagated through the block spectral mapping) to the global coarse mesh domain. The computational method will be presented with several numerical examples and sensitivity studies. The results consistently demonstrate the validity and potential of the proposed approach.
Effect of Aluminum Titanate (Al2TiO5) Doping on the Mechanical Performance of Solid Oxide Fuel Cell Ni‐YSZ Anode
Authors: McCleary M. , Amendola R.
Published: October 2017

The mechanical behavior of un‐doped and 1–10 wt.% aluminum titanate doped NiO‐YSZ anodes was evaluated in the oxidized and reduced state of the material. Sample bars 25 × 5 × 2 mm were fabricated and tested in a three‐point bending apparatus and statistical analyzes of the collected data were performed. A remarkable enhancement of the flexural strength was found both for the reduced and oxidized state of the material when compared to the un‐doped samples. In both cases, the development of a secondary phase was observed proportional to the doping amount of aluminum titanate. Morphological analysis along with preliminary phase identification and suspected mechanisms for strength enhancement are presented and discussed.
Baseline connectome modular abnormalities in the childhood phase of a longitudinal study on individuals with chromosome 22q11.2 deletion syndrome
Authors: Zhan Liang , Jenkins Lisanne M. , Zhang Aifeng , Conte Giorgio , Forbes Angus , Harvey Danielle , Angkustsiri Kathleen , Goodrich‐Hunsaker Naomi J. , Durdle Courtney , Lee Aaron , Schumann Cyndi , Carmichael Owen , Kalish Kristopher , Leow Alex D. , Simon Tony J.
Published: October 2017

Occurring in at least 1 in 3,000 live births, chromosome 22q11.2 deletion syndrome (22q11DS) produces a complex phenotype that includes a constellation of medical complications such as congenital cardiac defects, immune deficiency, velopharyngeal dysfunction, and characteristic facial dysmorphic features. There is also an increased incidence of psychiatric diagnosis, especially intellectual disability and ADHD in childhood, lifelong anxiety, and a strikingly high rate of schizophrenia spectrum disorders, which occur in around 30% of adults with 22q11DS. Using innovative computational connectomics, we studied how 22q11DS affects high‐level network signatures of hierarchical modularity and its intrinsic geometry in 55 children with confirmed 22q11DS and 27 Typically Developing (TD) children. Results identified 3 subgroups within our 22q11DS sample using a K‐means clustering approach based on several midline structural measures‐of‐interests. Each subgroup exhibited distinct patterns of connectome abnormalities. Subtype 1, containing individuals with generally healthy‐looking brains, exhibited no significant differences in either modularity or intrinsic geometry when compared with TD. By contrast, the more anomalous 22q11DS Subtypes 2 and 3 brains revealed significant modular differences in the right hemisphere, while Subtype 3 (the most anomalous anatomy) further exhibited significantly abnormal connectome intrinsic geometry in the form of left–right temporal disintegration. Taken together, our findings supported an overall picture of (a) anterior‐posteriorly differential interlobar frontotemporal/frontoparietal dysconnectivity in Subtypes 2 and 3 and (b) differential intralobar dysconnectivity in Subtype 3. Our ongoing studies are focusing on whether these subtypes and their connnectome signatures might be valid biomarkers for predicting the degree of psychosis‐proneness risk found in 22q11DS. Hum Brain Mapp 39:232–248, 2018. © 2017 Wiley Periodicals, Inc.
A ladder‐shaped dibutyltin(IV) carboxylate with 2‐(4‐ethylbenzoyl)benzoic acid: Synthesis, crystal structure, and luminescent property
Authors: Han Xiao , Xiao Xiao , Tian Min , Liu Xiaowei , Liang Jingwen , Zhu Dongsheng
Published: October 2017

A new dibutyltin(IV) carboxylate with 2‐(4‐ethylbenzoyl)benzoic acid (HL), {[n‐Bu2Sn(L)]2O}2, (1) was synthesized and characterized by elemental analysis, IR, 1H, 13C, 119Sn NMR spectroscopy. X‐ray crystallography diffraction analysis shows 1 is a centrosymmetric tetranuclear tetrabutyldistannoxane complex containing a planar Sn4O2 core in which two μ3‐oxygens connect a Sn2O2 ring to two exocyclic Sn atoms. The four carboxyl groups display two different modes of coordination: monodentate and bidentate coordination. The molecules of 1 build 1D chain structure and 2D network supramolecular structure through intermolecular hydrogen bonds. The luminescent property of 1 was preliminarily studied.
C‐O and C‐S coupling reaction of 1,2‐di(pyrimidin‐2‐yl) disulfides with phenols/thiophenols promoted by copper(I) chloride
Authors: Zhang Ping , Guo Yan , Quan Zheng‐Jun
Published: October 2017

An efficient protocol for C‐O and C‐S bonds formation by the cross‐coupling reaction of 1,2‐di(pyrimidin‐2‐yl) disulfides with phenols/thiophenols promoted by copper(I) chloride was established. It was discovered that variously substituted di(hetero)aryl disulfides and phenols were well tolerated. This strategy is the conversion of disulfides into hetero‐aryl ethers and thioethers by a copper‐promoted chemoselective C‐S bond cleavage of disulfides.
Alkylation of 9‐substituted guanine derivatives with α,ω‐dihaloalkanes
Authors: Framski Grzegorz , Goslinski Tomasz , Januszczyk Piotr , Golankiewicz Bozenna , Ostrowski Tomasz
Published: October 2017

Reactions of 9‐substituted guanine derivatives with NaH/1,2‐dibromoethane, 1,3‐dibromopropane, or 1,4‐dibromobutane at room temperature resulted in the isolation of tricyclic 1,N2‐(1,2‐ethano)guanine, 1,N2‐(1,3‐propano)guanine, or 1,N2‐(1,4‐butano)guanine products, respectively. O6‐Haloalkyl and N1‐haloalkyl products were obtained following the use of NaH/1,4‐dibromobutane, higher α,ω‐dibromoalkanes, or α‐bromo‐ω‐fluoroalkanes. Raising the reaction temperature opened the synthetic way toward O6‐guanine‐alkylene‐O6‐guanine and N1‐guanine‐alkylene‐O6‐guanine symmetric and unsymmetric dimers. Protection of the substrate amine group to form N,N‐dialkylformamidine provided the access to N1‐guanine‐alkylene‐N1‐guanine dimers.
Synthesis of new functionalized organophosphorus acids and their derivatives with indan‐1‐carboxylic acid moieties
Authors: Prishchenko Andrey A. , Livantsov Mikhail V. , Novikova Olga P. , Livantsova Ludmila I. , Petrosyan Valery S.
Published: October 2017

The addition of trimethylsilyl esters of trivalent phosphorus acids to trimethylsilyl ester of 1 H‐indene‐3‐carboxylic acid has been studied. The convenient syntheses of new functionalized organophosphorus acids and their derivatives with indan‐1‐carboxylic acid moieties have been proposed. Water‐soluble sodium salts of the corresponding acids were also obtained.
Heated air humidification versus cold air nebulization in newly tracheostomized patients
Authors: Birk Richard , Händel Alexander , Wenzel Angela , Kramer Benedikt , Aderhold Christoph , Hörmann Karl , Stuck Boris A. , Sommer J. Ulrich
Published: October 2017

Background

After tracheostomy, the airway lacks an essential mechanism for warming and humidifying the inspired air with the consequent functional impairment and discomfort. The purpose of this study was to compare airway hydration with cold‐air nebulization versus heated high‐flow humidification on medical interventions and tracheal ciliary beat frequency (CBF).

Methods

Newly tracheostomized patients (n = 20) were treated either with cold‐air nebulization or heated humidification. The number of required tracheal suctioning procedures to clean the trachea and tracheal CBF were assessed.

Results

The number of required suctions per day was significantly lower in the heated humidification group with medians 3 versus 5 times per day. Mean CBF was significantly higher in the heated humidification group (6.36 ± 1.49 Hz) compared to the cold‐air nebulization group (3.99 ± 1.39 Hz).

Conclusion

The data suggest that heated humidification enhanced mucociliary transport leading to a reduced number of required suctioning procedures in the trachea, which may improve postoperative patient care.
Use of oral mucosal cell sheets for accelerated oral surgical wound healing
Authors: Roh Jong‐Lyel , Lee Jaewang , Jang Hyejin , Kim Eun Hye , Shin Daiha
Published: October 2017

Background

We developed a highly efficient in vitro‐engineered mucosa equivalent using completely autologous mucosa and blood and investigated its feasibility and efficacy for oral surgical wound healing.

Methods

Small oral mucosa samples were obtained from surgical patients, and keratinocytes and fibroblasts were primarily grown in media without animal products for generating 3D cell sheets.

Results

Morphological characteristics of the cell sheets were comparable to those of human mucosa, although p63‐positive cells were more numerous in cell sheets. In addition, cell sheets were flexible, expandable, and easy to handle or transfer. In further in vivo rat experiments with deep wounding of the buccal mucosa and soft tissues, controls had significantly thinner epithelium and thicker collagen densities than those with cell sheets.

Conclusion

Autologous cell sheets can be engineered in vitro from oral keratinocytes, fibroblasts, and fibrin, and can be used clinically to accelerate healing of oral soft tissue defects.
Synthesis, Spectral, X‐Ray Diffraction, DFT, and Nematicidal Activity of Mixed Ligand Complexes of Ethyl 2‐(2‐Hydroxybenzylidine)‐Hydrazine Carboxylate and 1,10‐Phenanthroline with Some Transition Metals
Authors: Zordok Wael Abd‐allah , Sadeek Sadeek Atia , El‐Farargy Ahmed F. , Abd El‐Lattif Nossa S.
Published: October 2017

In this work, mixed ligand complexes derived from ethyl 2‐(2‐hydroxybenzylidine)‐hydrazine carboxylate (HL) and 1,10‐phenanthroline (Phen) as ligands were synthesized and their structures elucidated by elemental analysis, infrared (IR), electronic,1H NMR, and mass spectra, X‐ray diffraction (XRD), magnetic susceptibility measurements, and TG/DTG analyses. The analytical and spectral data support the formation of the complexes with the central ion in each complex six‐coordinated and a slightly distorted octahedral geometry. The IR spectra showed that HL and Phen ligands act as neutral bidentates. The XRD patterns of the complexes showed their crystalline nature. The calculated bond length and the force constant F(U═O) in the uranyl complex are 1.738 Å and 685.90 Nm−1, respectively. The molar conductance values of the synthetic complexes in DMF were found to be in the range 5.00–274.06 S cm2/mol at room temperature. The thermodynamic parameters were evaluated by using the Coats–Redfern (CR) and Horowitz–Metzeger (HM) methods. Theoretical molecular structures were investigated by the density functional theory/B3LYP method using the Gaussian 98 W basis set. The nematicidal activity of the ligands and its metal complexes was also studied.
Catalytic Applications of Nano‐Fe‐[Phenyl‐Salicylaldimine‐Methylpyranopyrazole]Cl2 as a Schiff Base Complex and Nanostructured Catalyst for the Synthesis of Hexahydroquinolines
Authors: Goudarziafshar Hamid , Moosavi‐Zare Ahmad Reza , Saki Khadijeh , Abdolmaleki Mehdi
Published: October 2017

By the four‐component condensation reaction of benzaldehyde with ethyl acetoacetate, malononitrile, and hydrazine hydrate using FeCl2, a pyranopyrazole derivative was synthesized and then reacted with salicylaldehyde to give nano‐Fe‐[phenyl‐salicylaldimine‐methylpyranopyrazole]Cl2 (nano‐[Fe‐PSMP]Cl2). The prepared nano‐Schiff base complex was successfully used as an efficient catalyst for the synthesis of hexahydroquinolines.
Association between MTHFR microRNA binding site polymorphisms and methotrexate concentrations in Chinese pediatric patients with acute lymphoblastic leukemia
Authors: Wang Shu‐Mei , Zeng Wei‐Xin , Wu Wan‐Shui , Sun Lu‐Lu , Yan Dan
Published: October 2017

Background

The pharmacokinetics and therapeutic response to methotrexate (MTX) display large variability in the treatment of acute lymphoblastic leukemia (ALL). The aim of the present study was to investigate the association of two microRNA (miRNA) binding site polymorphisms (rs3737966 G > A and rs35134728 DEL/TTC) in the 3′‐untranslated region of MTHFR with serum MTX concentrations, in a Chinese pediatric population with ALL.

Methods

Genotyping for MTHFR rs3737966 and rs35134728 in 144 children with ALL was performed using the Sequenom MassArray system (Sequenom, San Diego, CA, USA). Serum MTX concentrations were measured by a fluorescence polarization immunoassay 24 h (C24h) and 42 h (C42h) after administration. The effects of the polymorphisms on concentration‐to‐dose (C/D) ratios of MTX were assessed.

Results

Complete linkage disequilibrium between rs3737966 and rs35134728 polymorphisms (r2 = 1) was found in the study population. The minor allele frequency observed in the present study (17.4%) was significantly lower than those in European and African samples reported in the 1000 Genomes Project (42.9% and 63.9%, respectively; p < 0.01). The C/D ratios of MTX at 24 and 42 h for the TTC/TTC‐A/A haplotype carriers (11.74 and 0.07 μmol/l per g/m2, respectively) were significantly lower than those in DEL/DEL‐G/G or DEL/TTC‐G/G haplotype carriers (12.49 and 0.09 μmol/l per g/m2, respectively; p < 0.05). Computational predictions suggested that the two polymorphisms overlapped with putative binding sites of several miRNAs.

Conclusions

The rs3737966 and rs35134728 polymorphisms in MTHFR were associated with serum MTX concentrations. The findings of the present study indicate that miRNAs might be involved in the post‐transcriptional regulation of MTHFR.
Molecular dynamics investigation of stereoselective inhibition mechanism of HIF‐2α/ARNT heterodimer
Authors: Sun Dong‐Ru , Zheng Qing‐Chuan , Zhang Hong‐Xing
Published: October 2017

Hypoxia‐inducible factors (HIFs) are heterodimeric transcription factors related with the onset and progression of solid tumors. Studies demonstrated a class of tetrazole containing chiral inhibitors could stereoselectively disrupt the HIF‐2 dimerization and reduce the target gene expression. However, the dynamical features and structural motifs of the HIF‐2 heterodimer caused by the binding of enantiomers have not been rationalized at the atomistic level. In this work, molecular dynamics (MD) simulations combined with adaptive steered MD (ASMD) simulations were used to investigate stereoselective interrupting mechanism of HIF‐2. Our results decipher that the binding of ligand A (S, R)‐24 begets the significant conformation changes of β‐sheets and interrupts the HIF‐2α/ARNT heterodimerization, which may be attributed to the disruption of the hydrogen bond and salt bridge interactions formed by the 4 foremost residues (Asp240, Arg247, Glu362, and Arg366) and the destruction of hydrophobic interactions on the binding interface. By contrast, the binding of ligand B (R, S)‐24 does not disrupt protein dimerization and causes the motion of Fα helix in HIF‐2α PAS‐B domain to further change the major tunnel for ligand ingress and engress. The present work provides important molecular‐level insight into the effect of the binding enantiomers on HIF‐2 heterodimerization and bridges the gap between theory and the experimental results, which may conduce to develop highly potent antagonists for intervening the HIF‐2‐driven tumors.
Will drought events become more frequent and severe in Europe?
Authors: Spinoni Jonathan , Vogt Jürgen V. , Naumann Gustavo , Barbosa Paulo , Dosio Alessandro
Published: October 2017

As a result of climate change in recent past and unsustainable land management, drought became one of the most impacting disasters and, with the projected global warming, it is expected to progressively cause more damages by the end of the 21st century. This study investigates changes in drought occurrence, frequency, and severity in Europe in the next decades. A combined indicator based on the predominance of the drought signal over normal/wet conditions has been used. The indicator, which combines the standardized precipitation index (SPI, which accounts for anomalous low rainfall), the standardized precipitation evapotranspiration index (SPEI, which accounts for high temperatures and scarce precipitations), and the reconnaissance drought indicator (RDI, similar to SPEI but more affected by extreme events), has been computed at 3‐ and 12‐month accumulation scales to characterize trends in seasonal and annual events from 1981 to 2100. Climate data from 11 bias‐adjusted high‐resolution (0.11°) simulations from the EURO‐CORDEX (coordinated regional climate downscaling experiment) have been used in the analyses. For each simulation, the frequency and severity of drought and extreme drought events for 1981–2010, 2041–2070, and 2071–2100 have been analysed. Under the moderate emission scenario (RCP4.5), droughts are projected to become increasingly more frequent and severe in the Mediterranean area, western Europe, and Northern Scandinavia, whereas the whole European continent, with the exception of Iceland, will be affected by more frequent and severe extreme droughts under the most severe emission scenario (RCP8.5), especially after 2070. Seasonally, drought frequency is projected to increase everywhere in Europe for both scenarios in spring and summer, especially over southern Europe, and less intensely in autumn; on the contrary, winter shows a decrease in drought frequency over northern Europe.
Reduction of soil heavy metal bioavailability by nanoparticles and cellulosic wastes improved the biomass of tree seedlings
Authors: Tafazoli Mahya , Hojjati Seyyed Mohammad , Biparva Pourya , Kooch Yahya , Lamersdorf Norbert
Published: October 2017

The purpose of this study was to use zero‐valent iron nanoparticles (nZVI) and cellulosic wastes to reduce bioavailability of lead (Pb) and cadmium (Cd), and to establish Persian maple seedlings (Acer velutinum Bioss.) in contaminated soil. One‐year‐old seedlings were planted in pots filled with unpolluted soil. Lead [Pb(NO3)2] and Cd [Cd(NO3)2] were added with concentrations of 0 (Control), 100 (Pb100), 200 (Pb200), and 300 (Pb300) mg kg−1 and 10 (Cd10), 20 (Cd20), and 30 (Cd30) mg kg−1. Cellulosic wastes were mixed with soil at the same time of planting [four levels: 0, 10 (W1), 20 (W2), 30 (W3) g 100 g−1 soil]. The nZVI was prepared by reducing Fe3+ to Fe0 and injected to pots [four levels: 0, 1 (N1), 2 (N2), and 3 (N3) mg kg−1]. Height, diameter, biomass, tolerance index of seedlings, bioavailability of heavy metals in soil, and removal efficiency of amendments were measured. The highest values of seedling characteristics were observed in N3. The highest removal efficiency of Pb (Pb100: 81.95%, Pb200: 75.5%, Pb300: 69.9%) and Cd (Cd10: 92%, Cd20: 73.7%, Cd30: 68.5%) was also observed in N3. The use of nZVI and cellulosic waste could be a proper approach for seedling establishment in forests contaminated with heavy metals.
Optimisation of saponin extraction conditions with Camellia sinensis var. assamica seed and its application for a natural detergent
Authors: Gong Wanying , Huang Yewei , Ji Aibing , Peng Wenshu , Liu Cong , Zeng Yin , Yang Ruijuan , Yan Liang , Wang Xuanjun , Sheng Jun
Published: October 2017

BACKGROUND

Camellia sinensis var. assamica seed cake (a by‐product of tea‐seed oil) is an abundant resource with poor utilisation. C. sinensis var. assamica seed saponin (CSS) is one kind of non‐ionic surfactant. In this study, the CSS extraction conditions were optimised by response surface methodology (RSM) and then the CSS detergent was developed. Additionally, the safety and decontamination ability of the developed detergent were evaluated.

RESULTS

The optimised extraction conditions were including the extracting temperature of 40.04 °C, extraction time of 4.97 h, ethanol concentration of 64.11% and liquid–solid ratio of 14.57:1 mL g−1. The formula of the CSS detergent was as follows: 20% crude CSS, 0.3% oxidised tea polyphenols (OTPs), 0.2% nisin, 0.3% sodium dehydroacetate, 0.7% sodium alginate and 0.5% sodium polyacrylate. The LD50 of the CSS detergent exceeds 14 g kg−1 in mice, indicating the detergent was non‐toxic. Both of the emulsifying and the pesticide residues removal abilities of the CSS detergent were significantly stronger than the commercial detergent.

CONCLUSION

A natural tea seed saponin detergent with good safety and decontamination ability was successfully developed. This can make better use of the tea seed cake, thereby creating added value in the tea seed oil industry. © 2017 Society of Chemical Industry
Association between the gut microbiota and mineral metabolism
Authors: Skrypnik Katarzyna , Suliburska Joanna
Published: October 2017

The aim of this review is to present the most recent scientific evidence of interactions between the intestinal microbiota and minerals, and the effect of this interaction on the health of the host. The Web of Science database from the years 2013–2017 on this topic was reviewed. Numerous in vitro studies have shown that iron significantly affects the intestinal microbiota. However, Bifidobacteriaceae are capable of binding iron in the large intestine, thereby limiting the formation of free radicals synthesized in the presence of iron, and thus reducing the risk of colorectal cancer. Animal studies have revealed that supplementation with probiotics, prebiotics and synbiotics has a significant effect on bone calcium, phosphate and bone metabolism. The dynamic interaction between microbiota and zinc was shown. Human studies have provided evidence of the influence of probiotic bacteria on parathormone, calcium and phosphate levels and thus on bone resorption. Recent studies have produced new information mainly on the impact of the intestinal bacteria on the metabolism of calcium and iron. From a scientific perspective, the most urgent fields that remain to be investigated are the identification of all human gut microbes and new therapies targeting the interaction between intestinal bacteria and minerals. © 2017 Society of Chemical Industry
Elicitor and nitrogen applications to Garnacha, Graciano and Tempranillo vines: effect on grape amino acid composition
Authors: Gutiérrez‐Gamboa Gastón , Portu Javier , López Rosa , Santamaría Pilar , Garde‐Cerdán Teresa
Published: October 2017

BACKGROUND

Elicitors and nitrogen foliar applications to vineyards could regulate grape nitrogen composition, which has an important effect on grape and wine quality. Thus the aim of this research was to study the effect of foliar elicitor treatments, methyl jasmonate (MeJ) and yeast extract (YE), and foliar nitrogen applications, urea (Ur) and phenylalanine (Phe), to Garnacha, Graciano and Tempranillo vines on grape amino acid composition.

RESULTS

The results showed that elicitor and nitrogen foliar applications to Garnacha and Tempranillo grapevines decreased the must amino acid concentration. However, Phe application to these two grapevines increased the must Phe content. The treatments applied to Graciano grapevines barely effected the grape amino acid content. According to the percentage of variance attributable, the variety had a higher impact on the must amino acid composition than the treatments and their interaction, except in certain amino acids such as Phe.

CONCLUSION

The influence of elicitor and nitrogen foliar applications to grapevines on grape amino acid concentration was strongly conditioned by the variety. © 2017 Society of Chemical Industry
Advances in native high‐performance liquid chromatography and intact mass spectrometry for the characterization of biopharmaceutical products
Authors: Tassi Marco , De Vos Jelle , Chatterjee Sneha , Sobott Frank , Bones Jonathan , Eeltink Sebastiaan
Published: October 2017

The characterization of biotherapeutics represents a major analytical challenge. This review discusses the current state‐of‐the‐art in analytical technologies to profile biopharma products under native conditions, i.e., the protein three dimensional conformation is maintained during liquid chromatographic analysis. Native liquid‐chromatographic modes that are discussed include aqueous size‐exclusion chromatography, hydrophobic interaction chromatography, and ion‐exchange chromatography. Infusion conditions and the possibilities and limitations to hyphenate native liquid chromatography to mass spectrometry are discussed. Furthermore, the applicability of native liquid‐chromatography methods and intact mass spectrometry analysis for the characterization of monoclonal antibodies and antibody–drug conjugates is discussed.
Emergency Ultrasound: A Survey Study of Fellowship Graduate Characteristics and Career Paths
Authors: Goldflam Katja , Papanagnou Dimitrios , Lewiss Resa E.
Published: October 2017

Objectives

There are sparse data on the career pathways of graduates of emergency ultrasound fellowships. The authors sought to define the characteristics of graduates and their reported career paths after training through this survey study.

Methods

A 26‐question anonymous survey was emailed to 597 graduates of 70 fellowships over a 4‐week period. No incentives were provided for completion of the questionnaire. Descriptive statistics are reported. For qualitative data, open‐ and axial‐coding methods were used.

Results

A total of 336 participants completed the study for a response rate of 56%. The average age of respondents was 36.4 years, and 58% were male. Most graduates had MD degrees (89%) or DO degrees (10%). Sixty percent of graduates attended a 3‐year emergency medicine residency, and 29% attended a 4‐year residency. Only 11% pursued additional fellowship training, most commonly pediatric emergency medicine (n = 14). After fellowship, 63% (95% confidence interval [CI], 62.9, 63.1) of graduates began working full‐time in an academic setting, whereas 24% (95% CI, 23.9, 24.1) worked full‐time in a community setting. Thirty‐three percent (95% CI, 32.7, 33.3) took an immediate position as ultrasound division director, whereas 4% (95% CI, 3.7, 4.3) became fellowship directors and 3% (95% CI, 2.7, 3.3) became ultrasound medical student directors. Currently, 67% (95% CI, 66–68%) identify ultrasound as their leading academic focus.

Conclusions

Although not all fellowship graduates pursue academic positions, most note the impact of fellowship on their career paths. Graduates hold a variety of leadership positions. Approximately two thirds still consider ultrasound as their academic focus.
Serial Evaluation of Endometrial Blood Flow for Prediction of Pregnancy Outcomes in Patients Who Underwent Controlled Ovarian Hyperstimulation and In Vitro Fertilization and Embryo Transfer
Authors: Koo Hwa Seon , Park Chan Woo , Cha Sun Hwa , Yang Kwang Moon
Published: October 2017

Objectives

To investigate endometrial blood flow during the menstrual cycle in patients undergoing controlled ovarian hyperstimulation (COH), in vitro fertilization (IVF), and embryo transfer (ET) and prediction of pregnancy outcomes based on these characteristics.

Methods

Endometrial blood flow was measured in 35 patients undergoing COH and IVF‐ET (nonpregnant [n = 15] and pregnant [n = 20]) by measuring the resistive index (RI) of the uterine radial artery using 2‐dimensional Doppler ultrasonography. Measurements were obtained in 4 different phases of the menstrual cycle day: early follicular, midfollicular, preovulatory, and midluteal.

Results

The uterine radial artery RI during the early follicular phase was significantly lower in the pregnant group than in the nonpregnant group (mean ± SD, 0.61 ± 0.01 versus 0.66 ± 0.01; P = .029). There was no significant difference between groups during the midfollicular, preovulatory, and midluteal phases (mean ± SD, 0.60 ± 0.02 versus 0.60 ± 0.01; P = .84; 0.61 ± 0.09 versus 0.57 ± 0.01; P = .12; 0.54 ± 0.01 versus 0.57 ± 0.02; P = .32, respectively). There was a significant difference in endometrial blood flow between the pregnant and nonpregnant groups during each phase (P = .016). The difference in the changes of the uterine radial artery RI from the preovulatory to midluteal phase between the pregnant and non pregnant groups was significant (−0.002 ± 0.03 versus 0.07 ± 0.02; P = .038).

Conclusions

Increased endometrial blood flow during the midluteal phase, compared to the preovulatory phase, may correlate with successful COH and IVF‐ET. Additionally, sufficient blood flow at initiation of COH may affect COH and IVF‐ET results.
Normal Development of the Corpus Callosum and Evolution of Corpus Callosum Sexual Dimorphism in Infancy
Authors: Chang Chaw‐Liang , Chiu Nan‐Chang , Yang Yi‐Chen , Ho Che‐Sheng , Hung Kun‐Long
Published: October 2017

Objectives

The aim of this study was to establish reference ranges for the corpus callosum in infancy and to clarify how sexual dimorphism evolves between the fetal stage and infancy.

Methods

Normal sonograms from cerebral ultrasonographic examinations of 1‐ to 6‐month‐old healthy full‐term infants were selected. The length and thickness of the corpus callosum were determined, and the effect of sex on these values was analyzed. Studies on corpus callosum sexual dimorphism were reviewed.

Results

In total, sonograms from 236 1‐ to 6‐month‐old infants (120 male and 116 female) were collected, and the typical values (5th–95th percentiles) of the corpus callosum were determined for each group. During the first 2 months, with and without brain size adjustment, the corpus callosum in female infants was significantly thicker than that in male infants (mean thickness ± SD: 1 month, male infant, 1.8 ± 0.3 mm; female infant, 2.1 ± 0.3 mm; P = .005; 2 months, male infant, 1.8 ± 0.2 mm; female infant, 2.0 ± 0.3 mm; P = .002). The corpus callosum thickness of male and female infants had no significant differences after 2 months of age. Sexual dimorphism was not detected in corpus callosum length.

Conclusions

Our study provides reference data on typical corpus callosum development in infants. In the fetal period and early infancy, the corpus callosum in female infants is thicker than that in male infants. From 3 months onward, the corpus callosum sexual dimorphism becomes insignificant throughout childhood. The evolvement of corpus callosum sexual dimorphism suggests that maternal factors may influence brain development.