bluuebunny/crossref_metadata_2025_split huggingface dataset:
Catalytic mechanism of DcsB: Arginase framework used for hydrolyzing its inhibitor
Authors: Oda Kosuke , Sakaguchi Takemasa , Matoba Yasuyuki 
Published: May 2022

AbstractDcsB, an enzyme produced from the d‐cycloserine biosynthetic gene cluster, displays moderate similarity to arginase in the sequence and three‐dimensional structure. Arginase is a ubiquitous enzyme hydrolyzing l‐arginine to generate l‐ornithine and urea, whereas DcsB hydrolyzes Nω‐hydroxy‐l‐arginine (l‐NOHA), an arginase inhibitor, to generate l‐ornithine and hydroxyurea. We determined the crystal structure of DcsB associated with l‐ornithine and that with the tetrahedral derivative of 2(S)‐amino‐6‐boronohexanoic acid, whose boron atom forms a covalent bond with an oxygen atom bridging two manganese ions at the active center. The substrate‐binding pocket of DcsB is narrower than that of arginase, suggesting that DcsB is unsuitable for the binding of l‐NOHA in an inhibitory manner. The transition state‐like structure demonstrated that Asp210 and Glu241 have a role to trap a positively charged ion near the dimanganese cluster. Kinetic analysis using the mutated DcsB showed that the enzyme employs different catalytic mechanisms under the neutral and alkaline pH conditions. Glu241 in DcsB is likely involved in the recognition of the hydroxyguanidino group of l‐NOHA, whereas Asp210, in cooperation with Glu241, seems to contribute to the reactivity toward the protonated l‐NOHA, which is a preferable species under the neutral pH conditions. After entering of the protonated l‐NOHA to the substrate‐binding pocket of DcsB, a hydronium ion may be trapped at the positive ion‐binding site. Then, the ion serves as a specific acid catalyst to facilitate the collapse of the tetrahedral intermediate of l‐NOHA.
Is what you see what you get? The relationship between field observed and laboratory observed aphid parasitism rates in canola fields
Authors: Ward Samantha Elizabeth , Umina Paul A. , Parry Hazel , Balfour‐Cunningham Amber , Cheng Xuan , Heddle Thomas , Holloway Joanne C. , Langley Caitlin , Severtson Dustin , Helden Maarten Van , Hoffmann Ary A. 
Published: May 2022

AbstractBackgroundEstimating parasitoid abundance in the field can be difficult, even more so when attempting to quantify parasitism rates and the ecosystem service of biological control that parasitoids can provide. To understand how ‘field observed’ parasitism rates (in‐field mummy counts) of the green peach aphid, Myzus persicae (Sulzer) (Hemiptera: Aphididae) translate to ‘laboratory observed’ parasitism rates (laboratory‐reared parasitoid counts), field work was undertaken in Australian canola fields, over the winter growing season.ResultsOverall, laboratory observed parasitism was on average 2.4 times higher than field observed parasitism, with rates an average of four‐fold higher in fields from South Australia. Total field observed and laboratory observed parasitism rates (OPRs) of M. persicae varied considerably across regions, but less so among fields within regions. As crop growth stage progressed, the incidence of field observed mummies increased. The incidence of total parasitoids reared also increased with crop growth stage, averaging 3.4% during flowering and reaching 14.4% during podding/senescing. Although there was a greater diversity of reared parasitoid species at later crop growth stages, the laboratory OPR was unaffected by parasitoid species. Diaeretiella rapae was the most commonly reared parasitoid, increasing in absolute abundance with crop growth stage.ConclusionThese findings indicate that field mummy counts alone do not provide a clear representation of parasitism within canola fields. © 2022 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Empirical likelihood inference for area under the receiver operating characteristic curve using ranked set samples
Authors: Moon Chul , Wang Xinlei , Lim Johan 
Published: May 2022

AbstractThe area under a receiver operating characteristic curve (AUC) is a useful tool to assess the performance of continuous‐scale diagnostic tests on binary classification. In this article, we propose an empirical likelihood (EL) method to construct confidence intervals for the AUC from data collected by ranked set sampling (RSS). The proposed EL‐based method enables inferences without assumptions required in existing nonparametric methods and takes advantage of the sampling efficiency of RSS. We show that for both balanced and unbalanced RSS, the EL‐based point estimate is the Mann–Whitney statistic, and confidence intervals can be obtained from a scaled chi‐square distribution. Simulation studies and two case studies on diabetes and chronic kidney disease data suggest that using the proposed method and RSS enables more efficient inference on the AUC.
Simultaneous state and unknown input set‐valued observers for quadratically constrained nonlinear dynamical systems
Authors: Khajenejad Mohammad , Yong Sze Zheng 
Published: May 2022

AbstractIn this article, we propose fixed‐order set‐valued (in the form of ‐norm hyperballs) observers for several classes of quadratically constrained nonlinear dynamical systems with unknown input signals that simultaneously/jointly find bounded hyperballs of states and unknown inputs that include the true states and inputs. Necessary and sufficient conditions in the form of linear matrix inequalities (LMIs) for the stability (in the sense of quadratic stability) of the proposed observers are derived for ()‐quadratically constrained (()‐QC) systems, which includes several classes of nonlinear systems: (I) Lipschitz continuous, (II) ()‐QC* and (III) linear parameter‐varying (LPV) systems. This new quadratic constraint property is at least as general as the incremental quadratic constraint property for nonlinear systems and is proven in the paper to embody a broad range of nonlinearities. In addition, we design the optimal observer among those that satisfy the quadratic stability conditions and show that the design results in uniformly bounded‐input bounded‐state (UBIBS) estimate radii/error dynamics and uniformly bounded sequences of the estimate radii. Furthermore, we provide closed‐form upper bound sequences for the estimate radii and sufficient conditions for their convergence to steady state. Finally, the effectiveness of the proposed set‐valued observers is demonstrated through illustrative examples, where we compare the performance of our observers with some existing observers.
Oral Janus Kinase Inhibitors in the Treatment of Atopic Dermatitis: A Systematic Review and Meta-Analysis
Authors: Lee Kevin P. , Plante John , Korte Jeffrey E. , Elston Dirk M. 
Published: May 2022

Abstract

Background
Janus kinase (JAK) inhibitors are being evaluated as promising upcoming treatments for atopic dermatitis (AD).

Objectives
To systematically assess the efficacy of oral JAK inhibitors in patients with AD and provide comparisons among JAK inhibitors.

Methods
A systematic literature review of JAK inhibitors in the treatment of AD was conducted and reported based on Preferred Reporting Items for Systematic Reviews and Meta-Analyses using PubMed, ClinicalTrials.gov, CENTRAL, MEDLINE/Ovid, Embase and sponsor websites from inception to 30 September 2021. References of relevant articles were reviewed by two authors. Only RCTs of JAK inhibitors for treating AD with more than one study were included. Data was extracted and the meta-analysis was performed using the metan procedure in STATA version 12.1. Risk of bias was assessed with the Cochrane Risk of Bias Tool. The four outcomes analysed included Eczema Area Severity Index (EASI)-75 response (≥75% improvement of EASI score from baseline), percent change in EASI score, percent of subjects achieving Investigator Global Assessment (IGA) of clear or almost clear (IGA 0/1), and ≥ 4-point improvement in pruritus numerical rating scale (NRS).

Results
Fourteen randomized controlled trials (7051 subjects) assessing three different oral JAK inhibitors (abrocitinib, baricitinib and upadacitinib) in patients with moderate-to-severe AD were included in the meta-analysis. Abrocitinib (100 and 200 mg), baricitinib (1, 2 and 4 mg) and upadacitinib (15 and 30 mg) were all found to be more efficacious compared to placebo in all four outcomes analysed. Upadacitinib 30 mg was more effective than all other dosages of JAK inhibitors in achieving EASI-75, decrease in percent change of EASI, IGA 0/1 response rate, and ≥ 4-point improvement in pruritus NRS.

Conclusions
JAK inhibitors were found to be an effective treatment for AD. Upadacitinib, at 30 mg, was found to be the most efficacious oral JAK inhibitor for AD. More clinical trial studies with comparisons among JAK inhibitors are needed to confirm these results as well as explore long-term efficacy and safety of these molecules.
Effect of Ionic Strength on the Polymerization of Acrylamide, N‐Vinylpyrrolidone and Vinylbenzyl trimethylammonium chloride
Authors: Palomeque‐Santiago J. F. , Vega‐Paz A. , Likhanova N. V. , Guzmán‐Lucero D. , Guevara‐Rodríguez F. J. 
Published: May 2022

AbstractCationic polymers are promising materials for modifying the relative permeability of water in oil wells. These materials must withstand brine and temperature without losing their viscosity; one way to achieve this is by using hydrophobic groups. Some of these groups may contain a cationic part, and when polymerized, the electrostatic repulsions of the cations greatly influence the course of the reactions. In the present work, terpolymers from Acrylamide (AM), N‐vinylpyrrolidone (VP), and Vinylbenzyl trimethylammonium chloride (VBTA) were synthesized. The effect of the ionic strength exerted by the VBTA cationic monomer and NaCl added to the reaction solution over the terpolymer synthesis was studied. Interactions between VBTA and VP were found through FTIR, 1H‐, 13C‐ and 15N‐NMR, which causes inhibition of VP during the reaction. The inhibition was suppressed when using NaCl in the reaction mixture, which improved the molecular weight and the viscosity due to the suppression of the interactions between VBTA with VP. The ionic strength due to the VBTA content also influences on the properties of the terpolymers: at higher VBTA content, higher viscosity in water is obtained and present higher decomposition temperature in TGA‐DSC analysis.
Studies on Synthesis of Sub‐Nanometre Size Pt Particles Stabilized on ZrO2 Matrix for Formic Acid Mediated Synthesis of γ‐Valerolactone
Authors: Singh Gurmeet , Gahtori Jyoti , Poddar Mukesh Kumar , Samanta Chanchal , Bhattacharya Sumantra , Biradar Ankush V. , Bordoloi Ankur 
Published: May 2022

AbstractA single‐step synthesis and stabilization of Pt nanoparticles on a nano‐zirconia (12‐13 nm) support matrix by a facile template‐assisted solvothermal method has been described. The formation of Pt nano‐material has been confirmed with XRD, HRTEM, and XPS analysis. The TEM results confirmed the formation of spherical‐shaped platinum with an average size of 0.8 nm. This single‐step and facile synthesis is an advanced approach to controlling the size of the support material and governs the dispersion of NPs in the support matrix. The catalytic activity of Pt nanoparticles supported on ZrO2 was studied for the conversion of levulinic acid to γ‐Valerolactone by a formic acid‐mediated hydrogenation reaction. The catalyst was found to be highly stable as it did not lose its catalytic activity even after four consecutive cycles. Moreover, the density functional theory (DFT) method was employed to investigate how the energy of activation is influenced by increasing the Pt cluster size.
Green Microwave‐Assisted Synthesis of Cyclic/Acyclic Ureas from Propylene Carbonate
Authors: Qaroush Abdussalam K. , Alsayyed Ahed W. , Eftaiha Ala'a F. , Al‐Qaisi Feda'a M. , Salameh Bader A. 
Published: May 2022

AbstractHerein, an organocatalyzed synthetic pathway for the preparation of (a)cyclic ureas from their parent primary aliphatic or aromatic mono‐/diamines with propylene carbonate (PC) as a carbonylating agent (CAT) obtaining reasonable to very good yields with high selectivity. Our method is considered green as nine out of twelve green chemistry principles (GCPs) are fulfilled. Most importantly, the absence of solvent, energy‐efficient pathway, in addition to the ease of synthesis and separation, under fast reaction times down to a few minutes together with the straightforward workup with minimum use of organic solvents. Our method was successful in preparing 1,3‐diphenylurea from aniline giving 8 % yield in 10 minutes, to our knowledge, this was not previously reported using aromatic amines with carbonate esters. The prepared compounds were fully characterized by spectroscopic and thermal techniques. The method is applicable for primary rather than secondary amines, which implies high chemoselectivity of the former for the synthesis of urea compounds.
Self‐Assembly of a Chiral Bis‐phosphine Ligand Bearing Pyridyl Crown Ethers and Chiral Primary Ammoniums: Application to Catalytic Asymmetric Hydrogenation Reactions
Authors: Lu Ying‐Bo , Chen Chuan‐Fu , Hu Yi‐Hu , Zhang Xi‐Chang , Fang Qiang , Yang Li‐Yao , Xie Lin‐Jie , Wu Jing , Li Shijun 
Published: May 2022

AbstractA chiral bis‐hosphine ligand bearing two pyridyl crown ethers was complexed with primary ammonium salts of different absolute configuration to form supramolecular chiral catalysts, which were successfully applied in the Rh‐catalyzed asymmetric hydrogenation of α‐dehydroamino acid esters and Ir‐catalyzed asymmetric hydrogenation of quinoxalines. By comparison with the non‐assembled catalysts, the complexation between the chiral catalysts and primary ammoniums obviously improved enantioselectivities. Up to 11 % enhancement in ee values in asymmetric hydrogenation of α‐dehydroamino acid esters and 30 % enhancement in ee values in asymmetric hydrogenation of quinoxalines were achieved.
Synthesis, Spectroscopic Characteristics, DFT Study and Dyeing Performance of Bischlorotriazine Based Water‐Soluble Reactive Dyes
Authors: Meng Ru , Su Huan , Zhu Senqiang , Pan Yuan , Pan Rubin , Liu Rui , Zhu Hongjun 
Published: May 2022

AbstractThree reactive dyes, with bisbenzimidazole as the chromophore and bischlorotriazine as the active group, were synthesized and characterized. The photophysical properties of the dyes were discerned by UV‐vis absorption, emission, and density functional theory calculations. All the dyes exhibited two absorption bands in the UV‐vis region. The main band at 270 nm was attributed to the intramolecular π‐π* transition, whereas the absorption at 360 nm was assigned to the π‐π* mixed intramolecular charge transfer transitions. As the planarity of the benzimidazole components was enhanced, the energy gap of these dyes decreased, which caused a redshift. The relationship between the structure and dyeing properties of the dyes was also studied from the perspective of dyeing depth and fastness. The results showed that these dyes can be dyed on silk effectively, the dyeing depths were in the range of 0.08∼35 under salt‐free conditions and the dry/wet rubbing fastness of these dyes could reach grades 4–5. In summary, these reactive dyes could be potential dyes for salt‐free dyeing applications.
Selective Detection of Nitrofurantoin by Carbon Dots with Blue‐Emissive Fluorescence
Authors: Zhang Dianlong , Qu Wenshan , Zhang Shen 
Published: May 2022

AbstractCarbon dots (CDs) with superior fluorescence properties was synthesized via hydrothermal strategy from orange peel at 190 °C for 4 h. Some excellent properties of good solubility, strong stability and uniform size distribution were successfully obtained. The optimum emission wavelength was 436 nm when excitation wavelength was located at 365 nm. Intriguingly, the fluorescence of CDs was selectively quenched by nitrofurantoin (Nit), while possible interferes had little effects. Combined with different characterization results, quenching mechanism was ascribed to static quenching and inner filter effect (IFE). Good linear relationship from 0.5 to 110 μM and detection limit of 0.081 μM were presented in the determination of Nit. When compared with some other analytical methods, CDs in this work possessed wider linear relationship or lower detection limit. Significantly, satisfactory recovery experiments in bovine serum samples proved the possibility for Nit sensing in practical use.
Preparation of Dye Molecule‐Intercalated MoO3 Organic/Inorganic Superlattice Nanoparticles for Fluorescence Imaging‐Guided Catalytic Therapy
Authors: Hu Tingting , Liu Qian , Zhou Zhan , Zhao Wei , Huang Haoxin , Meng Fanqi , Liu Wanqiang , Zhang Qinghua , Gu Lin , Liang Ruizheng , Tan Chaoliang 
Published: May 2022

AbstractIntercalation of organic molecules into the van der Waals gaps of layered materials allows for the preparation of organic/inorganic superlattices for varying promising applications. Herein, the preparation of a series of dye molecule/MoO3 organic/inorganic superlattice nanoparticles by aqueous intercalation of several dye molecules into layered MoO3 for fluorescence imaging‐guided catalytic therapy is reported. The long MoO3 nanobelts are treated by ball milling and subsequent aqueous intercalation followed by a cation ion exchange to obtain the dye molecule‐intercalated MoO3 organic/inorganic superlattices. Importantly, because of the activation induced by organic intercalation, the Nile blue (NB)‐intercalated MoO3‐x (NB‐MoO3‐x) nanoparticles show excellent catalytic activity for the generation of reactive oxygen species, that is, hydroxyl radical (·OH) and superoxide anion (·O2−), through catalyzing H2O2 and O2, respectively. Moreover, the intense fluorescence of the intercalated NB molecules endows NB‐MoO3‐x with the in vivo fluorescence imaging capability. Thus, the polyvinylpyrrolidone‐modified NB‐MoO3‐x nanoparticles can be used for tumor‐specific catalytic therapy to realize efficient cancer cell elimination in vitro and fluorescence imaging‐guided tumor ablation in vivo.
An Opto‐ and Thermal‐Rewrite PCM/CNF‐IR 780 Energy Storage Nanopaper with Mechanical Regulated Performance
Authors: Liu Jin , Jiao Dejin , Hoenders Daniel , Lossada Francisco , Yu Wenqian , Zhu Baolei , Walther Andreas , Zhang Qiuyu 
Published: May 2022

AbstractIn spite of efforts to fabricate self‐assembled energy storage nanopaper with potential applications in displays, greenhouses, and sensors, few studies have investigated their multiple stimuli‐sensitivities. Here, an opto‐ and thermal‐rewrite phase change material/cellulose nanofibril (PCM/CNF) energy storage nanopaper with mechanical regulated performance is facilely fabricated, through 5 min sonication of PCMs and CNFs in an aqueous system. The combination of PCM and CNF not only guarantees the recyclability of PCM without leakage, but also offers nanopaper adaptive properties by leveraging the mobility and optical variation accompanying solid‐to‐liquid transition of PCM. Besides, trace near‐infrared (NIR) dye (IR 780) in it imparts a PCM‐embedded nanopaper photothermal effect to modulate the local transparency via time‐ and position‐controlled laser exposure, leading to a reusable opto‐writing nanopaper. Furthermore, since the synergistic effect of stick‐and‐slip function attributes from PCMs and pore structures are produced by calcium ions, the PCM/CNF energy storage nanopaper exhibits excellent mechanically regulated performance from rigid to flexible, which greatly enriches their application in energy‐efficient smart buildings and displays.
High Capacitive Antimonene/CNT/PANI Free‐Standing Electrodes for Flexible Supercapacitor Engaged with Self‐Healing Function
Authors: Jiang Yue , Ou Jinfa , Luo Zichang , Chen Yonghui , Wu Zihuan , Wu Heng , Fu Xiaobo , Luo Shaojuan , Huang Yang 
Published: May 2022

AbstractIn virtue of the high electrochemical activity and inherent flexibility, polyaniline (PANI) is an ideal electrode material for flexible supercapacitors (SCs). However, in practical applications, the inevitable agglomeration of PANI leads to low capacitance, poor rate performance, and cycling stability. Here, antimonene (Sb) nanosheets with ultrathin thickness, excellent mechanical strength, and flexibility are introduced into the carbon nanotube (CNT) framework for PANI electrodeposition via simple vacuum filtration, which enables the continuous and uniform growth of PANI. The resultant free‐standing Sb/CNT/PANI electrode can thus exhibit a high specific capacitance of 578.57 F g−1 together with a high rate capability. Besides, thanks to the introduction of Sb nanosheets, the agglomeration of PANI during the electrodeposition is improved, which correspondingly alleviates the structural deterioration of PANI during repeated charge/discharge. Thus, the flexible SC assembled by Sb/CNT/PANI electrodes demonstrates both an impressive specific capacitance of 416 F g−1 and outstanding cycling stability over 12 000 cycles. Moreover, this SC device can have a practical self‐healing function by employing self‐healable polyurethane. The facile strategy reported herein sheds light on the design of high‐performance flexible SCs, catering to the needs of portable and wearable electronics.
Predicting credit card fraud using multipurpose classification based on evolutionary rules
Authors: Dirik Mahmut 
Published: May 2022

AbstractDue to advances in Internet technology, credit card transactions are increasing faster than ever before. This has led to a fraud problem that affects businesses, cooperating institutions, and government agencies. Credit card fraud occurs when a third party uses your credit card or credit account for an unauthorized transaction. Given the increased security of credit card transactions, fraudsters are developing new tricks or exploiting new vulnerabilities. Thanks to evolving technology, it is possible to analyze the use of maliciously obtained data by studying the time and cost associated with account switching transactions. In this study, we propose the ENORA and NSGA‐II methods to create rule‐based classifiers that can be easily interpreted using the credit card fraud diagnosis dataset created by analyzing the time intervals of individuals' credit card usage. In this experiment, credit card payments are classified as fraudulent or nonfraudulent based on several variables. The experiments were conducted in full training mode and 10‐fold cross‐validation mode. The performance of the algorithm was measured by accuracy, area under the receiver operating characteristic (ROC) curve, mean square error, proportion of true positives, proportion of false positives, precision, recall, F‐measure, area under the curve (AUC), and Matthews correlation coefficient. The classification performance of the model using the correct classification ratio (ACC) is as follows: NSGA‐II = 94.244%, ENORA = 93.236%. The performance of the other metrics is also discussed in detail in the results section. These results illustrate the significant predictive power of the proposed credit card theft models. After a thorough statistical analysis of our results, we found that the proposed strategy is capable of producing accurate and easy‐to‐understand categorization models.