bluuebunny/crossref_metadata_2025 huggingface dataset:
Synthesis and photophysical studies on a new fluorescent phenothiazine‐based derivative
Authors: Al‐Zahrani Fatimah A.M. , Abu Mellah Khloud , El‐Shishtawy Reda M. , Al‐Soliemy Amerah M. , Asiri Abdullah M.
Published: January 2020

A new typical phenothiazine compound functionalized with thienyl‐indandione derivative (PTZTID) was synthesized and characterized using spectral analysis (ultraviolet–visible (UV–vis) light, infrared (IR), 1H nuclear magnetic resonance (NMR) and 13C NMR tools). The UV–vis absorption spectra of the PTZTID solution in 1,4‐dioxane showed two absorption bands attributed to localized aromatic π–π* transitions of conjugated aromatic moieties and intramolecular charge transfer with the characteristics of a π–π* transition. The fluorescence spectra exhibited a maximum emission wavelength at 580 nm. The effect of concentration on photophysical properties took the form of a minor hypsochromic shift, which was attributed to some extent to the occurrence of H‐type aggregation of the PTZTID derivative. Binary solvent effects on the spectroscopic behaviour of PTZTID were measured at different H2O/1,4‐dioxane ratios. Similarly, when increasing the water content, a hypsochromic shift was observed that resulted from H‐type aggregation. Furthermore, geometry and electronic configurations of PTZTID were studied at density functional theory /B3LYP level and indicated that the compound had a nonplanar (butterfly structure).
Characterization of a Tryptophan 6‐Halogenase from Streptomyces albus and Its Regioselectivity Determinants
Authors: Lee Jeongchan , Kim Joonwon , Kim Hyun , Kim Eun‐Jung , Jeong Hee‐Jin , Choi Kwon‐Young , Kim Byung‐Gee
Published: January 2020

Tryptophan halogenases are found in diverse organisms and catalyze regiospecific halogenation. They play an important role in the biosynthesis of halogenated indole alkaloids, which are biologically active and of therapeutic importance. Here, a tryptophan 6‐halogenase (SatH) from Streptomyces albus was characterized by using a whole‐cell reaction system in Escherichia coli. SatH showed substrate specificity for chloride and bromide ions, leading to regiospecific halogenation at the C6‐position of l‐tryptophan. In addition, SatH exhibited higher performance in bromination than that of previously reported tryptophan halogenases in the whole‐cell reaction system. Through structure‐based protein mutagenesis, it has been revealed that two consecutive residues, A78/V79 in SatH and G77/I78 in PyrH, are key determinants in the regioselectivity difference between tryptophan 6‐ and 5‐halogenases. Substituting the AV with GI residues switched the regioselectivity of SatH by moving the orientation of tryptophan. These data contribute to an understanding of the key residues that determine the regioselectivity of tryptophan halogenases.
Design and Expeditious Synthesis of Quinoline‐Pyrene‐Based Ratiometric Fluorescent Probes for Targeting Lysosomal pH
Authors: Hande Pankaj E. , Mishra Manjari , Ali Fariyad , Kapoor Shobhna , Datta Anindya , Gharpure Santosh J.
Published: January 2020

Intracellular pH plays a significant role in many pathological and physiological processes. A series of quinoline‐pyrene probes were synthesized in one‐step fashion through an oxonium‐ion‐triggered alkyne carboamination sequence involving C−C, C−O and C−N bond formation for intracellular pH sensing. The quinoline‐pyrenes showed significant red shifts at low pH. Fluorescence lifetime decay measurements of the probes showed decreases in lifetime at pH 4. The probes showed excellent selectivity in the presence of various potential interfering agents such as amino acids and cations/anions. Furthermore, the probes were found to show completely reversible emission behaviour in the window between pH 4 and 7. A morpholine‐substituted quinoline‐pyrene probe efficiently stained lysosomes with high Pearson correlation coefficients (0.86) with Lysotracker Deep Red DND‐99 as a reference. A co‐localization study of the probe with Lysotracker DND‐99 showed selective intracellular targeting and a shift in fluorescence emission due to acidic lysosomal pH.
Mild Homogeneous Synthesis of Gold Nanoparticles through the Epoxide Route: Kinetics, Mechanisms, and Related One‐Pot Composites
Authors: Oestreicher Víctor , Huck‐Iriart Cristián , Soler‐Illia Galo , Angelomé Paula C. , Jobbágy Matías
Published: January 2020

A new one‐pot homogeneous methodology at room temperature to obtain Au nanoparticles (AuNP) on the basis of the epoxide route is presented. The proposed method takes advantage of the homogenous generation of OH− moieties driven by epoxide ring‐opening, mediated by chloride nucleophilic attack. Once reached alkaline conditions, the reducing medium allows the quantitative formation of AuNP under well‐defined kinetic control. A stabilizing agent, such as polyvinylpyrrolidone (PVP) or cetyltrimethylammonium chloride (CTAC), is required to maintain the AuNP stable. Meanwhile their presence dramatically affects the reduction kinetics and pathway, as demonstrated by the evolution of the UV/Vis spectra, small‐angle X‐ray scattering (SAXS) patterns, and pH value along the reaction. In the presence of PVP nanogold spheroids are obtained following a similar reduction mechanism as that observed for control experiments in the absence of PVP. However, if CTAC is employed a stable complex with AuIII is formed, leading to a different reaction pathway and resulting in ellipsoidal‐like shaped AuNP. Moreover, the proposed methodology allows stabilize the growing AuNP, by coupling their formation with nonalkoxidic sol–gel reactions, leading to nanocomposite gels with embedded metallic nanoparticles. The epoxide route thus offers a versatile scenario for the one‐pot preparation of new metal nanoparticles–inorganic/hybrid matrices nanocomposites with valuable optical properties.
A Phosphate‐Based Silver–Bipyridine 1D Coordination Polymer with Crystallized Phosphoric Acid as Superprotonic Conductor
Authors: Pal Arun , Pal Shyam Chand , Otsubo Kazuya , Lim Dae‐Woon , Chand Santanu , Kitagawa Hiroshi , Das Madhab C.
Published: January 2020

Phosphate‐based silver–bipyridine (Ag‐bpy) 1D coordination polymer {[{Ag(4,4′‐bpy)}2{Ag(4,4′‐bpy)(H2PO4)}]⋅2 H2PO4⋅H3PO4⋅5 H2O}n (1) with free phosphoric acid (H3PO4), its conjugate base (H2PO4−) and water molecules in its lattice was synthesized by room‐temperature crystallization and the hydrothermal method. An XRD study showed that coordinated H2PO4−, lattice H2PO4− anions, free H3PO4 and lattice water molecules are interconnected by H‐bonding interactions, forming an infinitely extended 2D H‐bonded network that facilitates proton transfer. This material exhibits a high proton conductivity of 3.3×10−3 S cm−1 at 80 °C and 95 % relative humidity (RH). Furthermore, synthesis of this material from commercially available starting materials in water can be easily scaled up, and it is highly stable under extreme conditions of conductivity measurements. This report inaugurates the usage and design principle of proton‐conducting frameworks based on crystallized phosphoric acid and phosphate.
An Enantiopure Propeller‐Like Trityl‐Brominated Radical: Bringing Together a High Racemization Barrier and an Efficient Circularly Polarized Luminescent Magnetic Emitter
Authors: Mayorga‐Burrezo Paula , Jiménez Vicente G. , Blasi Davide , Parella Teodor , Ratera Imma , Campaña Araceli G. , Veciana Jaume
Published: January 2020

A new persistent organic free radical has been synthetized with Br atoms occupying the ortho‐ and para‐positions of a trityl core. After the isolation of its two propeller‐like atropisomers, Plus (P) and minus (M), their absolute configurations were assigned by a combination of theoretical and experimental data. Remarkably, no hints of racemization were observed up to 60 °C for more than two hours, due to the higher steric hindrance imposed by the bulky Br atoms. Therefore, when compared to its chlorinated homologue (t1/2=18 s at 60 °C), an outstanding stability against racemization was achieved. A circularly polarized luminescence (CPL) response of both enantiomers was detected. This free radical shows a satisfactory luminescent dissymmetry factor (|glum(592 nm)|≈0.7×10−3) despite its pure organic nature and low luminescence quantum yield (LQY). Improved organic magnetic CPL emitters derived from the reported structure can be envisaged thanks to the wide possibilities that Br atoms at para‐positions offer for further functionalization.
Effect of Food on the Pharmacokinetics of Quizartinib
Authors: Li Jianke , Holmes Melissa , Kankam Martin , Trone Denise , Mendell Jeanne , Gammon Guy
Published: January 2020

Quizartinib is an oral, highly potent, and selective type II FMS‐like tyrosine kinase 3 inhibitor in development for acute myeloid leukemia. This parallel‐group study evaluated potential food effects on quizartinib absorption in healthy subjects who received a single 30‐mg dose after overnight fasting (n = 34) or a high‐fat, high‐calorie meal (n = 30). Blood samples were collected through 504 hours after dosing, and pharmacokinetic parameters calculated were maximum observed concentration (Cmax) and area under plasma concentration–time curve from time 0 to last quantifiable concentration (AUClast) and from time 0 to infinity (AUCinf). Mean quizartinib pharmacokinetic profiles were similar under fasted and fed conditions. The geometric least squares means ratios (%) for fed/fasted and associated 90% confidence intervals (CIs) for Cmax, AUClast, and AUCinf were 91.58 (82.15‐102.08), 105.39 (90.79‐122.35), and 108.39 (91.54‐128.34), respectively. The 90%CI for the ratio fell within the 80% to 125% limits for Cmax and AUClast, with 90%CI for AUCinf slightly outside the limits (ie, 128%). Food delayed quizartinib time to Cmax by 2 hours. All adverse events were either mild or moderate; no discontinuations due to adverse events occurred. Based on these results, quizartinib can be administered without regard to food.
SimAS: A simulation‐assisted approach for the scheduling algorithm selection under perturbations
Authors: Mohammed Ali , Ciorba Florina M.
Published: January 2020

Many scientific applications consist of large and computationally intensive loops. Dynamic loop self‐scheduling (DLS) techniques are used to parallelize and to balance the load of such applications during execution. Load imbalance arises from variations in the loop iteration (or tasks) execution times, caused by problem, algorithmic, or systemic characteristics. Variations in systemic characteristics are referred to as perturbations. Our hypothesis is that no single DLS technique can achieve the absolute best performance under various perturbations on heterogeneous high‐performance computing (HPC) systems. Therefore, the selection of the most efficient DLS technique is critical to achieve the best application performance. The goal of this work is to solve the algorithm selection problem for the scheduling of computationally intensive applications under perturbations. Existing work only considers perturbations caused by variations in the delivered computational speed of the HPC systems. However, perturbations in available network bandwidth or latency are inevitable on production HPC systems. A simulation‐assisted scheduling algorithm selection (SimAS) approach is introduced herein as a novel control‐theoretic‐inspired approach to select DLS techniques dynamically that improve the performance of applications executing on heterogeneous HPC systems under perturbations. The present work examines the performance of seven applications on a heterogeneous HPC system under all the above system perturbations. SimAS is evaluated using native and simulative experiments. The performance results confirm the original hypothesis that motivates this work. The experimental evaluation shows that the SimAS‐based DLS selection identifies the most efficient technique and improves application performance in most cases.
Lightweight efficient network for defect classification of polarizers
Authors: Liu Ruizhen , Sun Zhiyi , Wang Anhong , Yang Kai , Wang Yin , Sun Qianlai
Published: January 2020

In industrial production, detecting polarizer defects online and in real time is necessary. Existing methods of detecting polarizer defects based on deep learning can ensure the accuracy of classification; however, there are several issues associated with these methods. These include the models having low detection speed, consuming large amounts of memory, and being difficult to be transplanted into online detection systems. To solve the aforementioned problems, a lightweight efficient network (LWEN) structure based on deep learning was designed, which improves the standard convolution layer and the fully connected (FC) layer to minimize the training model size and increase the speed of classification without reducing the accuracy of classification. First, a new building block, the shunt module, was designed to build the LWEN. Subsequently, a global average pooling layer was used to reduce the spatial resolution to 1 before the FC layer. These key technologies were designed to reduce the number of network parameters and minimize the model size of the network. Experimental results show that the proposed LWEN outperforms the state‐of‐the‐art approaches in terms of classification accuracy, speed, and model size.
GW‐BSE Calculations of Electronic Band Gap and Optical Spectrum of ZnFe2O4: Effect of Cation Distribution and Spin Configuration
Authors: Ulpe Anna C. , Bredow Thomas
Published: January 2020

The G0W0, evGW0, evGW, and scGW0 approximations to many‐body perturbation theory combined with the Bethe‐Salpeter approach (BSE) are applied to calculate electronic and optical properties of the open‐shell spinel ferrite ZnFe2O4. The effect of the various degrees of self‐consistency is assessed by comparison to recent experimental results. Furthermore, the influence of the method for obtaining the ground‐state wavefunction is studied, including the GGA functional PBE with and without an intermediate step using the COHSEX approximation, as well as PBE+U, where we try to minimize the influence of the Hubbard potential U. Best agreement for the optical band gap and the first maxima of the excitation spectrum is obtained with the evGW method based on a PBE+U wavefunction. This method is chosen and converged carefully to yield quantitative results for the optical spectra of four different magnetic structures and cation distributions of ZnFe2O4. With the results we provide a possible explanation for inconsistency in experimental results.
Profiling myelodysplastic syndromes by mass cytometry demonstrates abnormal progenitor cell phenotype and differentiation
Authors: Behbehani Gregory K. , Finck Rachel , Samusik Nikolay , Sridhar Kunju , Fantl Wendy J. , Greenberg Peter L. , Nolan Garry P.
Published: January 2020

Background

We sought to enhance the cytometric analysis of myelodysplastic syndromes (MDS) by performing a pilot study of a single cell mass cytometry (MCM) assay to more comprehensively analyze patterns of surface marker expression in patients with MDS.

Methods

Twenty‐three MDS and five healthy donor bone marrow samples were studied using a 34‐parameter mass cytometry panel utilizing barcoding and internal reference standards. The resulting data were analyzed by both traditional gating and high‐dimensional clustering.

Results

This high‐dimensional assay provided three major benefits relative to traditional cytometry approaches: First, MCM enabled detection of aberrant surface maker at high resolution, detecting aberrancies in 27/31 surface markers, encompassing almost every previously reported MDS surface marker aberrancy. Additionally, three previously unrecognized aberrancies in MDS were detected in multiple samples at least one developmental stage: increased CD321 and CD99; and decreased CD47. Second, analysis of the stem and progenitor cell compartment (HSPCs), demonstrated aberrant expression in 21 of the 23 MDS samples, which were not detected in three samples from patients with idiopathic cytopenia of undetermined significance. These immunophenotypically abnormal HSPCs were also the single most significant distinguishing feature between clinical risk groups. Third, unsupervised clustering of high‐parameter MCM data allowed identification of abnormal differentiation patterns associated with immunophenotypically aberrant myeloid cells similar to myeloid derived suppressor cells.

Conclusions

These results demonstrate that high‐parameter cytometry methods that enable simultaneous analysis of all bone marrow cell types could enhance the diagnostic utility of immunophenotypic analysis in MDS.
Revised anonymous authentication protocol for adaptive client‐server infrastructure
Authors: Mahmood Khalid , Rehman Aniqa , Chaudhary Pradeep , Li Xiong , Wu Fan , Kumari Saru
Published: January 2020

Rapid evolution in information and communication technologies has facilitated us to experience mobile communication in our daily routine. Mobile user can only avail the services from the server, once he/she is able to accomplish authentication process successfully. In the recent past, several researchers have contributed diverse authentication protocols for mobile client‐server environment. Currently, Lu et al designed two‐factor protocol for authenticating mobile client and server to exchange key between them. Lu et al emphasized that their scheme not only offers invincibility against potential security threats but also offers anonymity. Although this article reveals the facts that their protocol is vulnerable against client and server impersonation, man‐in‐the‐middle, server key breach, anonymity violation, client traceability, and session‐specific temporary attacks, therefore, we have enhanced their protocol to mitigate the above mention vulnerabilities. The enhanced protocol's security strength is evaluated through formal and informal security analysis. The security analysis and performance comparison endorses the fact that our protocol is able to offer more security with least possible computation complexity.
Influence of glucometric ‘dynamical’ variables on duodenal‐jejunal bypass liner (DJBL) anthropometric and metabolic outcomes
Authors: Colás Ana , Varela Manuel , Mraz Milos , Novak Daniel , Cuesta‐Frau David , Vigil Luis , Benes Marek , Pelikanova Terezie , Haluzik Martin , Burda Vaclav , Vargas Borja
Published: January 2020

Background

The endoscopically implanted duodenal‐jejunal bypass liner (DJBL) is an attractive alternative to bariatric surgery for obese diabetic patients. This article aims to study dynamical aspects of the glycaemic profile that may influence DJBL effects.

Methods

Thirty patients underwent DJBL implantation and were followed for 10 months. Continuous glucose monitoring (CGM) was performed before implantation and at month 10. Dynamical variables from CGM were measured: coefficient of variation of glycaemia, mean amplitude of glycaemic excursions (MAGE), detrended fluctuation analysis (DFA), % of time with glycaemia under 6.1 mmol/L (TU6.1), area over 7.8 mmol/L (AO7.8) and time in range. We analysed the correlation between changes in both anthropometric (body mass index, BMI and waist circumference) and metabolic (fasting blood glucose, FBG and HbA1c) variables and dynamical CGM‐derived metrics and searched for variables in the basal CGM that could predict successful outcomes.

Results

There was a poor correlation between anthropometric and metabolic outcomes. There was a strong correlation between anthropometric changes and changes in glycaemic tonic control (∆BMI‐∆TU6.1: rho = − 0.67, P < .01) and between metabolic outcomes and glycaemic phasic control (∆FBG‐∆AO7.8: r = .60, P < .01). Basal AO7.8 was a powerful predictor of successful metabolic outcome (0.85 in patients with AO7.8 above the median vs 0.31 in patients with AO7.8 below the median: Chi‐squared = 5.67, P = .02).

Conclusions

In our population, anthropometric outcomes of DJBL correlate with improvement in tonic control of glycaemia, while metabolic outcomes correlate preferentially with improvement in phasic control. Assessment of basal phasic control may help in candidate profiling for DJBL implantation.
Role of the Main and Auxiliary Ligands in the Nuclearity of Cu‐Ln Complexes
Authors: Costes Jean‐Pierre , Rodriguez Douton Maria‐Jesus , Shova Sergiu , Vendier Laure
Published: January 2020

Trianionic ligands with an inner N2O2, an outer O2O2 or O2O coordination site and an oxygen atom coming from an amide function not involved in these sites yield dinuclear Cu‐Ln complexes that self‐assemble into tetranuclear species with an alternate arrangement of Cu and Ln ions. This alternate Cu‐Gd arrangement impedes Cu–Cu and Gd‐Gd interactions that could be antiferromagnetic and favours ferromagnetic Cu‐Gd interactions whose strength depends on the nature of the bridge, the phenoxo bridge made of a single oxygen atom or the amidato bridge made of three NCO atoms. Depending on the ligands, the phenoxo bridges can be single (CuOGd) or double (CuO2Gd), while the amidato bridge is always a single (CuNCOGd) bridge. A particular complex involving a trinuclear Cu‐Gd‐Cu arrangement through two amidato bridges confirms that the Cu‐Gd interaction through the amidato bridge is always weaker than the interaction through the phenoxo bridge. It has been possible to obtain complexes with an alternate Cu‐Gd arrangement involving more than two Cu‐Gd entities when two amidato bridges are present. These two amidato bridges may come from a main ligand, as in the case of tetraanionic ligands possessing two amide functions, or from two different ligands involving one amide function that are assembled by a Gd ion through their phenoxo functions. Note that the presence of auxiliary ligands with a good chelating ability for the Gd ion, such as the diketonato ligands, allows isolation of tetranuclear species only, regardless of the number of amide functions.
A New Hexa‐TiIV‐Substituted Sandwich‐Type Polyoxotungstate: Hydrothermal Synthesis, Structure, and Oxidative Decontamination of Chemical Warfare Agent Simulant
Authors: Wang Yue‐Lin , Sun Jun‐Jun , Qin Dan , Yang Guo‐Yu
Published: January 2020

A new hexa‐TiIV‐substituted sandwich‐type silicotungstate, Na2(H2enMe)4[Ti6(µ‐O)9(A‐α‐SiW9O34H2)2]·16H2O (1, enMe = 1,2‐diaminopropane) has been synthesized under mild hydrothermal conditions and characterized by FT‐IR spectroscopy, elemental analysis, thermogravimetric analysis, single‐crystal and powder X‐ray diffraction. Compound 1 contains a dimeric polyoxoanion with two [A‐α‐SiW9O34]10– Keggin moieties sandwiching a trigonal‐prismatic [Ti6(µ‐O9)]6+ cluster. The catalytic performance of 1 was evaluated for the oxidative decontamination of chemical warfare agent, i.e. sulfur mustard simulant, 2‐chloroethyl ethyl sulfide (CEES), using H2O2 under ambient conditions, showing that 1 is an excellent catalyst for the rapid and complete transformation from CEES to nontoxic 2‐chloroethyl ethyl sulfoxide (CEESO) with 100 % selectivity. In addition, 1 exhibits good stability and recyclability.
Rational Synthesis of Tetrahydrodibenzophenanthridine and Phenanthroimidazole as Efficient Blue Emitters and their Applications
Authors: Thiyagarajan Manojkumar Dhanthala , Balijapalli Umamahesh , Nasiri Sohrab , Volyniuk Dmytro , Simokaitienec Jurate , Pathak Madhvesh , Iyer Sathiyanarayanan Kulathu , Gražulevičius Juozas Vidas
Published: January 2020

Ten luminophores based on tetrahydrodibenzophenanthridine (THDP) and phenanthroimidazole (PI) were designed, synthesized and characterized for their thermal, electrochemical, electro‐optical, charge‐transporting characteristics and electroluminescent properties. The blue luminophores exhibited high photoluminescence quantum yields of 66–93 % in toluene solutions and of 5–59 % in solid films. The highest values were observed for the derivative of THDP and PI containing methoxy group. The compounds showed close values of ionization potentials (5.74–6.11 eV) and electron affinities (2.71–3.06 eV). The selected compounds were tested in electroluminescent devices for the preparation of non‐doped light‐emitting layers. The best device fabricated using derivative of THDP and PI with methoxy groups showed blue electroluminescence with brightness of 10000 cd/m2 at high applied voltages. We performed DFT calculations and observed lowest singlet–triplet gap (ΔEST) values of 0.33 and 0.03 eV, oscillator strength (f) values of 0.034 and 0.008 for CN and NO2 derivatives. Interestingly, we also observed that compounds 3g and 3i showed HOMO and LUMO levels with similar energy gap (Eg) of 3.60 eV and deeper HOMO values of –5.30, –5.33 eV and LUMO values of –1.94, –2.77 eV.
Bioaccumulation and Toxicity of Cadmium, Copper, Nickel, and Zinc and Their Mixtures to Aquatic Insect Communities
Authors: Mebane Christopher A. , Schmidt Travis S. , Miller Janet L. , Balistrieri Laurie S.
Published: January 2020

We describe 2 artificial stream experiments that exposed aquatic insect communities to zinc (Zn), copper (Cu), and cadmium (year 2014) and to Zn, Cu, and nickel (year 2015). The testing strategy was to concurrently expose insect communities to single metals and mixtures. Single-metal tests were repeated to evaluate the reproducibility of the methods and year-to-year variability. Metals were strongly accumulated in sediments, periphyton, and insect (caddisfly) tissues, with the highest concentrations occurring in periphyton. Sensitive mayflies declined in metal treatments, and effect concentrations could be predicted effectively from metal concentrations in either periphyton or water. Most responses were similar in the replicated tests, but median effect concentration values for the mayfly Rhithrogena sp. varied 20-fold between the tests, emphasizing the difficulty comparing sensitivities across studies and the value of repeated testing. Relative to the single-metal responses, the toxicity of the mixtures was either approximately additive or less than additive when calculated as the product of individual responses (response addition). However, even less-than-additive relative responses were sometimes greater than responses to similar concentrations tested singly. The ternary mixtures resulted in mayfly declines at concentrations that caused no declines in the concurrent single-metal tests. When updating species-sensitivity distributions (SSDs) with these results, the mayfly responses were among the most sensitive 10th percentile of available data for all 4 metals, refuting older literature placing mayflies in the insensitive portion of metal SSDs. Testing translocated aquatic insect communities in 30-d artificial streams is an efficient approach to generate multiple species effect values under quasi-natural conditions that are relevant to natural streams. Environ Toxicol Chem 2020;39:812–833. Published 2020 Wiley Periodicals, Inc. on behalf of SETAC. This article is a US government work, and as such, is in the public domain in the United States of America.

Abstract

Concepts of periphyton-mediated pathways of exposure of bioavailable metals to stream insects. (Commissioned artwork by Amy McMahon.)
An efficient quasi‐Newton method for two‐dimensional steady free surface flow
Authors: Demeester Toon , van Brummelen E. Harald , Degroote Joris
Published: January 2020

Steady free surface flows are of interest in the fields of marine and hydraulic engineering. Fitting methods are generally used to represent the free surface position with a deforming grid. Existing fitting methods tend to use time‐stepping schemes, which is inefficient for steady flows. There also exists a steady iterative method, but that one needs to be implemented with a dedicated solver. Therefore a new method is proposed to efficiently simulate two‐dimensional (2D) steady free surface flows, suitable for use in conjunction with black‐box flow solvers. The free surface position is calculated with a quasi‐Newton method, where the approximate Jacobian is constructed in a novel way by combining data from past iterations with an analytical model based on a perturbation analysis of a potential flow. The method is tested on two 2D cases: the flow over a bottom topography and the flow over a hydrofoil. For all simulations the new method converges exponentially and in few iterations. Furthermore, convergence is independent of the free surface mesh size for all tests.
Comparison of bayberry fermented wine aroma from different cultivars by GC‐MS combined with electronic nose analysis
Authors: Cao Yuxi , Wu Zufang , Weng Peifang
Published: January 2020

Four bayberry cultivars (Biqi, Dongkui, Wandao, and Dingao) in eastern China were selected to produce the fermented bayberry wine. The volatile flavor compounds in different bayberry wine were compared by gas chromatography–mass spectrometry (GC‐MS) and electronic nose. The results showed that 46 volatile flavor compounds were found in bayberry wine, including 19 esters, 7 alcohols, 6 acids, 2 aldehydes, 2 ketones, 3 terpenes, and 7 others compounds. The most important contribution to the aroma of bayberry wine was esters and alcohols, respectively. Differentiation of four kinds of bayberry wine was conducted analysis by E‐nose. Sensory evaluation showed that Biqi bayberry wine was highly evaluated for its highest score in color, floral aroma, overall acceptability, and fruity aroma. Our results suggest that there were differences in the flavor characteristics of bayberry wine brewed from different varieties of bayberry. The results of this study will provide valuable information for bayberry wine makers to select raw materials.
Comparative study of conventional steam cooking and microwave cooking on cooked pigmented rice texture and their phenolic antioxidant
Authors: Thuengtung Sukanya , Ogawa Yukiharu
Published: January 2020

The impact of two different cooking processes (microwave and steaming) on cooked rice quality (i.e., texture), and changes in the bioactive compounds (total phenolic content [TPC] and total anthocyanin content [TAC]) and antioxidant activities (DPPH and FRAP assays) of black and red (nonwaxy) and purple (waxy) pigmented rice were investigated. No significant difference in the firmness between microwave‐cooked rice and steam‐cooked rice was found, except for cooked purple rice. However, microwave cooking promoted an increase in the cooked rice adhesiveness, which approximately higher 2‐ ~ 3‐fold than that of steam cooking with varying among rice cultivars. Microwave cooking also exhibited significantly higher TPC (1.2‐ ~ 2.0‐fold), TAC (2.0‐ ~ 3.2‐fold), DPPH (1.3‐ ~ 2.5‐fold), and FRAP (1.5‐ ~ 2.4‐fold) than steam cooking for black and purple rice cultivars. There was a strong positive correlation among these bioactive compounds and the antioxidant activities (p < .01). Our study indicated that the TPC, TAC, DPPH, and FRAP of all rice examined were remarkably decreased after cooking, and the extent of the decrease depended on the rice cultivar and cooking method.
The buildup of an urge in obsessive–compulsive disorder: Behavioral and neuroimaging correlates
Authors: Stern Emily R. , Brown Carina , Ludlow Molly , Shahab Rebbia , Collins Katherine , Lieval Alexis , Tobe Russell H. , Iosifescu Dan V. , Burdick Katherine E. , Fleysher Lazar
Published: January 2020

Obsessive–compulsive disorder (OCD) is highly heterogeneous. While obsessions often involve fear of harm, many patients report uncomfortable sensations and/or urges that drive repetitive behaviors in the absence of a specific fear. Prior work suggests that urges in OCD may be similar to everyday “urges‐for‐action” (UFA) such as the urge to blink, swallow, or scratch, but very little work has investigated the pathophysiology underlying urges in OCD. In the current study, we used an urge‐to‐blink approach to model sensory‐based urges that could be experimentally elicited and compared across patients and controls using the same task stimuli. OCD patients and controls suppressed eye blinking over a period of 60 s, alternating with free blinking blocks, while brain activity was measured using functional magnetic resonance imaging. OCD patients showed significantly increased activation in several regions during the early phase of eyeblink suppression (first 30 s), including mid‐cingulate, insula, striatum, parietal cortex, and occipital cortex, with lingering group differences in parietal and occipital regions during late eyeblink suppression (last 30 s). There were no differences in brain activation during free blinking blocks, and no conditions where OCD patients showed reduced activation compared to controls. In an exploratory analysis of blink counts performed in a subset of subjects, OCD patients were less successful than controls in suppressing blinks. These data indicate that OCD patients exhibit altered brain function and behavior when experiencing and suppressing the urge to blink, raising the possibility that the disorder is associated with a general abnormality in the UFA system that could ultimately be targeted by future treatments.
Numerical evaluation of the thermal performance of a solar air heater equipped with two different types of baffles
Authors: Olfian Hassan , Zabihi Sheshpoli Amirhossein , Mousavi Ajarostaghi Seyed Soheil
Published: January 2020

In the present study, the effect of utilizing two different types of baffles in the channel of the solar air heater is investigated numerically. The studied baffles include angled rectangular baffles and angled V‐shaped baffles, which are mounted on the bottom and top walls of the duct, respectively. Both considered baffles were evaluated separately which the studied parameter in each section was the angular position of baffles. Finally, the best‐obtained results of both sections were compared to each other. The results indicated that in the rectangular model by comparison between 90° model and no baffle, it was found that the pressure drop and average Nusselt number increase 316.67% and 148.15%, respectively at Reynolds number (Re) = 2000. Also, in V‐shaped angled baffles, the thermal efficiency of β = 90°, 60°, 45°, and 30° are 27%, 18%, 13% higher than no baffle channel at Re = 2000, respectively. Furthermore, at low Re (about Re below 300), utilizing baffles into the channel had no effect on the thermal efficiency of the system compared to the no baffle channel. However, at high Re, it was found that the highest thermal efficiency occurred in the model of rectangular baffles with an angle of 90°.
Variable viscosity and thermophoresis for Soret and Dufour's effects on MHD generation in a non‐Daracian porosity fluid
Authors: Rashed Gamal M. Abdel‐Rahman
Published: January 2020

The effect of thermophoresis on a magnetic field generation in a non‐Daracian porous medium flow with the variation of the viscosity fluid in the presence of Soret and Dufour, thermal reaction and diffusion effects over a stretching surface is investigated in the present analysis. The governing equations of continuity, momentum, energy, and concentration are transformed into nonlinear ordinary differential equations, using similarity transformations and then solved numerically. The influence of various physical parameters on velocity, temperature, and concentration profiles are illustrated graphically, and the physical aspects are discussed in detail. Finally, the effects of related physical parameters on the skin friction, the rate of heat and mass transfer are also studied.
Silencing of lncRNA UCA1 curbs proliferation and accelerates apoptosis by repressing SIRT1 signals by targeting miR‐204 in pediatric AML
Authors: Liang Yu , Li Erwei , Zhang Hongliang , Zhang Lina , Tang Yingying , Wanyan Yuanyuan
Published: January 2020

The long noncoding RNA urothelial carcinoma‐associated 1 (UCA1) has been reported to sustain the proliferation of acute myeloid leukemia (AML) cells through downregulating cell cycle regulators p27kip1. Yet, the foundational mechanism of UCA1 in AML pathologies remains unclear. Herein, we found an escalation of UCA1 expression and suppression of miR‐204 expression in pediatric AML patients and cells. UCA1 silencing suppressed cell proliferative abilities, promoted apoptotic rates, decreased Ki67, and increased cleaved caspase‐3 in AML cells. Moreover, UCA1 sponged miR‐204 and suppressed its expression. UCA1 overexpression inversed the miR‐204 suppressed proliferation and promoted apoptosis. UCA1 also boosted the expression of SIRT1, a miR‐204 target, via the sponging interaction. Furthermore, miR‐204 inhibited inducible nitric oxide synthase and cyclooxygenase‐2 expression, while UCA1 overexpression inversed the inhibitory effects in AML cells. Our findings concluded that UCA1 downregulation repressed cell proliferation and promoted apoptosis through inactivating SIRT1 signals by upregulating miR‐204 in pediatric AML.
lncRNA MSC‐AS1 activates Wnt/β‐catenin signaling pathway to modulate cell proliferation and migration in kidney renal clear cell carcinoma via miR‐3924/WNT5A
Authors: Hu Zhaoxiong , Li Linhong , Cheng Peng , Liu Qin , Zheng Xuan , Peng Feng , Zhang Qinghong
Published: January 2020

Kidney renal clear cell carcinoma (KIRC) is the most general subtype of renal cell carcinoma, which composes about 1/20 of adult malignancies. The anomaly of long noncoding RNAs (lncRNAs) expression is proved to mediate cancer progression of various types. The function and mediation mechanism of MSC‐AS1 has rarely been detected in KIRC before. This study started with the mediation of MSC‐AS1 on cell function. In this study, MSC‐AS1 was dramatically upregulated in KIRC and correlated with dismal prognosis of KIRC patients. Knockdown of MSC‐AS1 would suppress the proliferative and migratory properties of KIRC cells. MSC‐AS1 was found to directly downregulate miR‐3924 expression while miR‐3924 directly downregulated WNT5A expression. Meanwhile, MSC‐AS1 could promote the expression of WNT5A, indicating the existence of MSC‐AS1/miR‐3924/WNT5A. Further assays indicated that MSC‐AS1 could enhance Wnt/β‐catenin pathway. By means of rescue assays, the mediation of MSC‐AS1/miR‐3924/WNT5A/β‐catenin axis on KIRC cell proliferation, migration and migration was verified. This study revealed that MSC‐AS1 regulates KIRC cell proliferation and migration via miR‐3924/WNT5A/β‐catenin axis. MSC‐AS1 might contribute to new strategies for KIRC treatment.
The effect of magnetic stimulation on differentiation of human induced pluripotent stem cells into neuron
Authors: Liu Gang , Li Xiu Ming , Tian Shan , Lu Rong Rong , Chen Ying , Xie Hong Yu , Yu Ke Wei , Zhang Jing Jun , Wu Jun Fa , Zhu Yu Lian , Wu Yi
Published: January 2020

The effect of stem cell transplantation in the treatment of neural lesions is so far not satisfactory. Magnetic stimulation is a feasible exogenous interference to improve transplantation outcome. However, the effect of magnetic stimulation on the differentiation of induced pluripotent stem cells (iPSCs) into neuron has not been studied. In this experiment, an in vitro neuron differentiation system from human iPSCs were established and confirmed. Three magnetic stimuli (high frequency [HF], low frequency [LF], intermittent theta‐burst stimulation [iTBS]) were applied twice a day during the differentiation process. Immunofluorescence and quantitative polymerase chain reaction (Q‐PCR) were performed to analyze the effect of magnetic stimulation. Neural stem cells were obtained on day 12, manifested as floating neurospheres expressing neural precursor markers. All groups can differentiate into neurons while glial cell markers were not detected. Both Immunofluorescence and PCR results showed LF and iTBS increased the transcription and expression of neuronal nuclei (NeuN). HF significantly increased vesicular glutamate transporters2 transcription while iTBS promoted transcription of both synaptophysin and postsynaptic density protein 95. These results indicate that LF and iTBS can promote the generation of mature neurons from human iPSCs; HF may promote differentiate into glutamatergic neurons while iTBS may promote synapse formation during the differentiation.
LGR6 is a potential diagnostic and prognostic marker for esophageal squamous cell carcinoma
Authors: Chai Tianci , Shen Zhimin , Zhang Zhenyang , Chen Sui , Gao Lei , Zhang Peipei , Lin Wenwei , Kang Mingqiang , Lin Jiangbo
Published: January 2020

Background

Leucine‐rich repeat–coupled receptor 6 (LGR6) is a marker of the skin, nails, and other types of adult tissue stem cells and has been widely found to be related to the development and progression of a variety of cancer types. The clinical significance and biological function of LGR6 in esophageal squamous cell carcinoma (ESCC) have not been determined.

Methods

The expression of LGR6 at the transcriptional level was analyzed by searching the TCGA and UCSC data sets. Immunohistochemistry, WB, and q‐PCR were used to detect the expression of LGR6 in ESCC and adjacent normal tissues. LGR6 PPI networks and KEGG pathways were used to analyze the potential biological functions of LGR6.

Results

The expression of LGR6 in ESCC tissues was significantly higher than that in normal tissues and was negatively correlated with the differentiation degree of ESCC and the prognosis of the patients but not closely correlated with the TNM stage of ESCC. PPI networks showed that LGR6 had a close interaction with RSPO1, RSPO2, RSPO3, and RSPO4. KEGG pathway analysis showed that LGR6 activated the Wnt/β‐catenin signaling pathway by binding with RSPO ligands to promote the progression of ESCC.

Conclusion

LGR6 can serve as a potential diagnostic and prognostic marker for ESCC.
Efficient no‐glycerol biodiesel production using a novel biotemplated hierarchical porous‐structure CaO(O)
Authors: Tang Ying , Yang Ying , Liu Huan , Li Zhaoyi , Zhang Jie , Zhang Zhifang
Published: January 2020

BACKGROUND

In order to obtain an effective solid base with high surface area and hierarchical distribution of pore size, CaO(O) was synthesized via an exotemplating method, using radish as template and calcium acetate as precursor.

RESULTS

The CaO(O) obtained by calcination of the impregnated biomorphic template demonstrated effective catalytic activity for the coupling transesterification of vegetable oil to produce biodiesel under mild reaction conditions using tri‐components (methanol, oil and methyl acetate) as resources. High yield of biodiesel, 98.6%, was obtained with a molar rapeseed oil/methyl acetate/methanol ratio of 1:1:8 under 65 °C at 2 h, which is greatly shorter than 6 h over commercial calcium oxide (CaO).

CONCLUSION

Various techniques including nitrogen physical adsorption, X‐ray diffraction (XRD), Fourier‐transform infrared (FTIR), thermogravimetric (TG), carbon dioxide‐chemical adsorption and morphology have been employed to characterize the samples. These results demonstrated that the synthesized CaO derived from plant template has a large surface area and various pore diameter distribution which cause hierarchical basic sites over the solid base. © 2020 Society of Chemical Industry
Facing the challenge of genetic counselors' need for rapid continuing education about genomic technologies
Authors: Farwell Hagman Kelly D. , Lamb Thrush Devon , Freeze Samantha , Dorsainville Darnelle L. , Eichmeyer Jennifer , Banks Kimberly C. ,   The Genomic Technologies Special Interest Group of the National Society of Genetic Counselors
Published: January 2020

The last couple of decades have seen the rapid advancement of genomic technologies (GT) and their equally rapid adoption into clinical testing. Regardless of specialty, all genetic counselors are unified by the fundamental goal to aid in diagnosing patient's genetic disease underscoring the importance for genetic counselors to maintain an in‐depth understanding of GT. The National Society of Genetic Counselors’ (NSGC) GT Special Interest Group conducted an online survey of NSGC members to assess current genomic technologies knowledge gaps. A total of 171 individuals from a variety of primary work settings completed the survey sufficiently to be included in the analysis. The majority of respondents received their degree in genetic counseling in more recent years (2000–2015). On average across all technologies, >70% of respondents deemed knowledge of GTs as important for successful job performance, 55% responded that additional job training in GTs is needed to successfully perform job functions, and only 28% responded that graduate training in GTs was good. Overall, the data show that participating genetic counselors perceive that their knowledge of GTs is inadequate while it is a key component of their jobs. These results have implications both for training programs and for continuing education efforts. These data can be used as a starting point for additional research into GT educational needs of genetic counselors.
Exploring relatives’ perceptions of participation, ethics, and communication in a patient‐driven study for hereditary cancer variant reclassification
Authors: Tsai Ginger J. , Chen Annie T. , Garrett Lauren T. , Burke Wylie , Bowen Deborah J. , Shirts Brian H.
Published: January 2020

Effective communication of genetic information within families depends on several factors. Few studies explore intra‐familial communication of variant of uncertain significance (VUS) results or active collaboration between family members to classify VUS. Our qualitative study aimed to describe the experiences of individuals asked by family members to participate in the FindMyVariant study, a patient‐driven family study which aimed to reclassify a clinically identified familial VUS in a hereditary cancer gene. We collected feedback from 56 individuals from 21 different families through phone interviews and written correspondence, transcribed the interviews, and performed thematic analysis on all text. We describe themes from three main topics: participation, ethical considerations, and study impacts. Participation in the FindMyVariant study, defined as returning a sample for targeted genotyping, was motivated by convenience and a desire to help the family, oneself, and science. Relatives were generally responsive to invitations to participate in FindMyVariant from another family member. Those who declined to participate did so due to concerns about research program confidentiality rather than family dynamics. No major ethical issues arose in response to the patient‐driven study structure, and no major changes in stress and anxiety, medical care, or behavior occurred. Participation in patient‐driven familial VUS classification studies has a neutral or positive impact on family health communication. While it is important to design studies to minimize familial coercion, intra‐familial confidentiality breaches, and misinterpretation of genetic results, these were not major concerns among relatives in this study. Clinicians and laboratories may consider encouraging familial communication about genetic variants using family members as liaisons.
Synthesis and antioxidant assay of new nicotinonitrile analogues clubbed thiazole, pyrazole and/or pyridine ring systems
Authors: Abumelha Hana M.A.
Published: January 2020

A series of novel nicotinonitrile derivatives were synthesized by hybridization with thiazole, pyrazole, and pyridine ring systems using 4‐aminobenzohydrazide as link‐bridge. The synthetic strategy of nicotinonitrile‐thiazole analogues involves cyclization of the precursor N‐phenyl thiosemicarbazide derivative 4 with chloroacetic acid and phenacyl bromide. The reaction of hydrazide 3 with acetylacetone and/or ethyl acetoacetate was applied as a synthetic route for accessing 2‐((4‐(pyrazole‐1‐carbonyl)phenyl)amino)‐nicotinonitrile derivatives 9–10. The 2‐((4‐(4‐thiazolylidene‐pyrazole‐1‐carbonyl)‐phenyl)amino)nicotinonitriles 14–15 were obtained via a nucleophilic addition of pyrazolone 10 to phenyl isothiocyanate followed by cyclization with chloroacetone, phenacyl chloride, and/or ethyl bromoacetate. The 6‐amino‐4‐aryl‐3,5‐dicyano‐2‐oxo‐1‐(4‐substitutedbenzamido)‐pyridines 19 were synthesized by Knoevenagel condensation N′‐(2‐cyanoacetyl)‐benzohydrazide derivative 16 with substituted benzaldehydes followed by heating with malononitrile. All synthesized products were evaluated for their antioxidant potentialities using of 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulphonic acid) (ABTS) radical cation delcolorization assay. The nicotinonitrile‐thiazole hybrid 6b was found the most promising antioxidant agent with inhibition activity 86.27%.