bluuebunny/crossref_metadata_2025_split huggingface dataset:
Acridinium Salts and Cyanoarenes as Powerful Photocatalysts: Opportunities in Organic Synthesis
Authors: Tlili Anis , Lakhdar Sami 
Published: April 2021

AbstractThe use of organic photocatalysts has revolutionized the field of photoredox catalysis, as it allows access to reactivities that were traditionally restricted to transition‐metal photocatalysts. This Minireview reports recent developments in the use of acridinium ions and cyanoarene derivatives in organic synthesis. The activation of inert chemical bonds as well as the late‐stage functionalization of biorelevant molecules are discussed, with a special focus on their mechanistic aspects.
An Ultralow Temperature Aqueous Battery with Proton Chemistry
Authors: Yue Fang , Tie Zhiwei , Deng Shenzhen , Wang Shuai , Yang Min , Niu Zhiqiang 
Published: April 2021

AbstractConventional aqueous batteries usually suffer from serious capacity loss under subzero conditions owing to the freeze of electrolytes. To realize the utilization of aqueous batteries in extremely cold climates, low‐temperature aqueous battery systems have to be developed. Herein, an aqueous Pb‐quinone battery based on p‐chloranil/reduced graphene oxide (PCHL‐rGO) in H2SO4 electrolyte is developed. Such aqueous Pb/PCHL‐rGO batteries display H+ insertion chemistry, which endows the batteries with fast reaction kinetics and high rate capability. In addition, the hydrogen bonds between water molecules can be significantly damaged in electrolyte by modulating the interaction between SO42− and water molecules, lowering the freezing point of electrolyte. As a result, the Pb/PCHL‐rGO batteries deliver extraordinary electrochemical performance even at −70 °C. This work will broaden the horizons of aqueous batteries and open up new opportunities to construct low‐temperature aqueous batteries.
Stable Acidic Water Oxidation with a Cobalt–Iron–Lead Oxide Catalyst Operating via a Cobalt‐Selective Self‐Healing Mechanism
Authors: Simondson Darcy , Chatti Manjunath , Bonke Shannon A. , Tesch Marc F. , Golnak Ronny , Xiao Jie , Hoogeveen Dijon A. , Cherepanov Pavel V. , Gardiner James L. , Tricoli Antonio , MacFarlane Douglas R. , Simonov Alexandr N. 
Published: April 2021

AbstractThe instability and expense of anodes for water electrolyzers with acidic electrolytes can be overcome through the implementation of a cobalt‐iron‐lead oxide electrocatalyst, [Co–Fe–Pb]Ox, that is self‐healing in the presence of dissolved metal precursors. However, the latter requirement is pernicious for the membrane and especially the cathode half‐reaction since Pb2+ and Fe3+ precursors poison the state‐of‐the‐art platinum H2 evolving catalyst. To address this, we demonstrate the invariably stable operation of [Co–Fe–Pb]Ox in acidic solutions through a cobalt‐selective self‐healing mechanism without the addition of Pb2+ and Fe3+ and investigate the kinetics of the process. Soft X‐ray absorption spectroscopy reveals that low concentrations of Co2+ in the solution stabilize the catalytically active Co(Fe) sites. The highly promising performance of this system is showcased by steady water electrooxidation at 80±1 °C and 10 mA cm−2, using a flat electrode, at an overpotential of 0.56±0.01 V on a one‐week timescale.
Investigation of rheological, mechanical, and thermal properties of nanocomposites based on nitrile rubber‐phenolic resin reinforced with nanographene
Authors: Bazli Leila , Barghamadi Mohammad , Shafiee Sara , Karrabi Mohammad , Ghoreishy Mir Hamid Reza 
Published: April 2021

AbstractIn this study, nanocomposites of acrylonitrile butadiene rubber (NBR)/phenolic resin/graphene nanoparticles (GNPs) were prepared using a two‐roll mill. According to the results, the addition of GNPs increased the scorch time, vulcanization time, and viscosity of the blends. By adding phenolic resin and in the presence of a higher percentage of acrylonitrile, the modulus and tensile strength increased and the elongation at break decreased. The mechanical properties of the nanocomposites improved with increasing the amount of nanoparticles. The addition of 1.5 phr GNP to the blends containing NBR with 33% and 45% acrylonitrile increased the tensile modulus by 56% and 49%, respectively. The tensile properties of the nanocomposites were also investigated at 50, 25, and 75°C. It was observed that with increasing the amount of nanoparticles, the deterioration of the mechanical properties at elevated temperatures was reduced. Also, thermal stability increased with increasing the amount of nanoparticles in all the samples.
Prediction and analyses of HLA‐II restricted Mycobacterium tuberculosis CD4+ T cell epitopes in the Chinese population
Authors: Jia Zaixing , Gong Wenping , Liang Yan , Wu Xueqiong , Zhao Weiguo 
Published: April 2021

ABSTRACTThe Bacillus Calmette‐Guérin (BCG) vaccine has been used to prevent tuberculosis (TB), but it cannot prevent adults against TB. The Mycobacterium tuberculosis Beijing strain is the most popular strain in China, but no vaccine is designed for the Beijing strain. It is vital to design a multiepitopes‐based vaccine against the Beijing strain for the Chinese population. The bioinformatics tools were used to predict CD4+ T‐cell epitopes in five protective antigens based on the Chinese population‐specific alleles. The antigenicity, allergenicity, toxicity, IFN‐γ level, population coverage, and three‐dimensional structure were predicted using Vaxijen, AllerTOP, ToxinPred, IFN‐γ epitope server, IEDB, and I‐TASSER, respectively. One‐hundred one promiscuous epitopes were obtained from Rv1813c, Rv2608, Rv3131, and Rv3628 proteins. After screening with antigenicity, allergenicity, toxicity, and IFN‐γ level, seven epitopes from Rv2608 and Rv3131 proteins were selected to be vaccine candidates. Further study determined their three‐dimensional structure and the coverage in the Chinese population as high as 99%. Our study predicted seven CD4+ T‐cell dominant epitopes from the proteins Rv2608 and Rv3131 of M. tuberculosis Beijing strain for the first time, which may provide a basis for improving the design of multiepitopes‐based vaccines for TB.
Tannin: a new insight into a key product for the bioeconomy in forest regions
Authors: Pagliaro Mario , Albanese Lorenzo , Scurria Antonino , Zabini Federica , Meneguzzo Francesco , Ciriminna Rosaria 
Published: April 2021

AbstractProduced by extraction from certain woods and barks with boiling water, tannin is the name given to a mixture of high molecular weight biophenols increasingly used in a number of industries. This study offers a new bioeconomy insight into an old natural product that, we argue in this study, will likely play a crucial role in the development of the bioeconomy of forest regions. After providing an updated picture of selected key economic and production aspects, we show how flourishing research on tannin's biological activity and technological applications has revealed many new properties that are likely to drive significant growth in demand in the near and mid‐term future. The study concludes with two lessons learned and one forecast that will hopefully accelerate progress in the bioeconomy of forest areas based on the circular economy of tannin enabled by new extraction and purification technologies. © 2021 Society of Industrial Chemistry and John Wiley & Sons Ltd.
Sensitive LC–MS/MS method for quantification of rivaroxaban in plasma: Application to pharmacokinetic studies
Authors: de Oliveira Alexandre Cavenatti , Davanço Marcelo Gomes , de Campos Daniel Rossi , Sanches Pedro Henrique Godoy , Cirino João Pedro Gonçalves , Carvalho Patricia de Oliveira , Antônio Márcia Aparecida , Coelho Edvaldo Capobiango , Porcari Andreia M. 
Published: April 2021

AbstractRivaroxaban is an anticoagulant (orally active direct Xa inhibitor) considered to reduce the risk of stroke and systemic embolism and treat deep vein thrombosis, pulmonary embolism, and other cardiovascular complications. Bioanalytical methods for rivaroxaban quantification in plasma are necessary for application in pharmacokinetic studies, as well as in drug therapeutic monitoring. In this work, we developed and validated a sensitive bioanalytical method using LC–MS/MS for rivaroxaban quantification in human plasma using an one‐step liquid–liquid extraction. The linear concentration range was 1–600 ng/mL. The bioanalytical method was also applied to pharmacokinetic studies in healthy volunteers under fasting and fed conditions. The results demonstrated that the method is rapid, sensitive, and adequate for application in pharmacokinetic studies.
β‐Amyloid Targeting with Two‐Dimensional Covalent Organic Frameworks: Multi‐Scale In‐Silico Dissection of Nano‐Biointerface
Authors: Maleki Reza , Khedri Mohammad , Rezvantalab Sima , Afsharchi Fatemeh , Musaie Kiyan , Shafiee Sepehr , Shahbazi Mohammad‐Ali 
Published: April 2021

AbstractCytotoxic aggregation of misfolded β‐amyloid (Aβ) proteins is the main culprit suspected to be behind the development of Alzheimer's disease (AD). In this study, Aβ interactions with the novel two‐dimensional (2D) covalent organic frameworks (COFs) as therapeutic options for avoiding β‐amyloid aggregation have been investigated. The results from multi‐scale atomistic simulations suggest that amine‐functionalized COFs with a large surface area (more than 1000 m2/gr) have the potential to prevent Aβ aggregation. Gibb's free energy analysis confirmed that COFs could prevent protofibril self‐assembly in addition to inhibiting β‐amyloid aggregation. Additionally, it was observed that the amine functional group and high contact area could improve the inhibitory effect of COFs on Aβ aggregation and enhance the diffusivity of COFs through the blood‐brain barrier (BBB). In addition, microsecond coarse‐grained (CG) simulations with three hundred amyloids reveal that the presence of COFs creates instability in the structure of amyloids and consequently prevents the fibrillation. These results suggest promising applications of engineered COFs in the treatment of AD and provide a new perspective on future experimental research.
Pressure loss recovery in aortic valve stenosis: Contemporary relevance
Authors: Herrmann Howard C. , Laskey Warren K. 
Published: April 2021

AbstractPressure loss recovery (PLR) is a hydrodynamic phenomenon that occurs when blood flow encounters a narrowing typified by aortic valve stenosis (AS). Multiple factors contribute to the magnitude of PLR including the volumetric rate of flow, the geometry of the entrance to the vena contracta (VC) or point of minimum dimension, including that of the left ventricular outflow tract and valve orifice, and the geometry of the proximal aorta. In the majority of clinical circumstances, PLR results in echocardiographic Doppler gradient estimates that are modestly, but generally not clinically important, greater than those derived from rigorously performed catheter measurements. The contribution of PLR to the echocardiographically‐measured gradient may not differ significantly between currently available valve prostheses and is likely to be small in patients with mild AS following TAVR.
Effects of alternate wetting and drying irrigation management and air temperature during grainfill on rice grain physicochemical and functionality traits of US inbred varieties
Authors: Chen Ming‐Hsuan , McClung Anna M. , Rohila Jai S. , Barnaby Jinyoung Y. 
Published: April 2021

AbstractBackground and objectivesDeclining irrigation resources and warming cropping seasons present challenges to rice production. The alternate wetting and drying (AWD) management system conserve water, but its impact on rice grain quality is not well understood. To determine the effects of AWD irrigation management and varying seasonal temperatures on rice grain quality, a field experiment with two AWD irrigation methods and continuous flood (CF), as a control, was conducted in one year. Two environmental temperatures were observed as a result of two plating dates, one month apart.FindingsResults revealed that AWD relative to CF, at either planting date, had minimum effect on grain quality traits of seven US varieties having diverse physicochemical and functional properties. On the other hand, mild warmer air temperatures that occurred during the grainfill period of the first planting were associated with lower head rice yield and higher chalkiness in brown and milled rice of some US varieties. The functional traits of apparent amylose content of low amylose varieties, Tp of a high gelatinization temperature variety, and total carbon were sensitive to air temperature changes during grain development.ConclusionsAWD had no significant impact on rice grain quality, while some US varieties were more resilient to warmer temperature during grainfill on milling yield, chalk, and functional traits.Significance and noveltyThis study demonstrated that rice varieties can withstand moderate soil moisture stress from AWD management with minimum negative effects on grain appearance traits and functional properties.
One‐Pot Synthesis of 11C‐Labelled Primary Benzamides via Intermediate [11C]Aroyl Dimethylaminopyridinium Salts
Authors: Ferrat Mélodie , Dahl Kenneth , Schou Magnus 
Published: April 2021

AbstractElectrophilic 11C‐labelled aroyl dimethylaminopyridinium salts, obtained by carbonylative cross‐coupling of aryl halides with [11C]carbon monoxide, were prepared for the first time and shown to be valuable intermediates in the synthesis of primary [11C]benzamides. The methodology furnished a set of benzamide model compounds, including the two poly (ADP‐ribose) polymerase (PARP) inhibitors niraparib and veliparib, in moderate to excellent radiochemical yields. In addition to providing a convenient and practical route to primary [11C]benzamides, the current method paves the way for future application of [11C]aroyl dimethylaminopyridinium halide salts in positron emission tomography (PET) tracer synthesis.
Validation of Ab‐Initio‐Predicted Magnetic Anisotropies and Magneto‐structural Correlations in Linear Hetero‐trinuclear DyIII‐NiII2 Compounds
Authors: Comba Peter , Enders Markus , Großhauser Michael , Hiller Markus , Klingeler Rüdiger , Koo Changhyun , Müller Dennis , Rajaraman Gopalan , Swain Abinash , Tavhelidse Msia , Wadepohl Hubert 
Published: April 2021

AbstractReported are single crystal SQUID and single crystal high‐frequency/high‐field EPR data of a trinuclear complex with a rare six‐coordinate coordination sphere of a DyIII center coupled to two terminal six‐coordinate NiII ions. The analysis of the single crystal spectroscopic parameters allows for an accurate description of the ground state wavefunction. The experimental analysis is supplemented by the analysis of the paramagnetic NMR spectra, allowing for a thorough description of the DyIII center. The experimental data are interpreted on the basis of an ab initio ligand field analysis, and the computed parameters are in good agreement with the experimental observations. This supports the quality of the theoretical approach based on a pseudo‐spin Hamiltonian for the electronic ground state. Further support emerges from the ab initio ligand field theory based analysis of a structurally very similar system that, in contrast to the complex reported here, shows single molecule magnetic properties, and this is in agreement with the quantum‐chemical prediction and analysis.
Solvent Effects in Halogen and Hydrogen Bonding Mediated Electrochemical Anion Sensing in Aqueous Solution and at Interfaces
Authors: Patrick Sophie C. , Hein Robert , Docker Andrew , Beer Paul D. , Davis Jason J. 
Published: April 2021

AbstractSensing anionic species in competitive aqueous media is a well‐recognised challenge to long‐term applications across a multitude of fields. Herein, we report a comprehensive investigation of the electrochemical anion sensing performance of novel halogen bonding (XB) and hydrogen bonding (HB) bis‐ferrocene‐(iodo)triazole receptors in solution and at self‐assembled monolayers (SAMs), in a range of increasingly competitive aqueous organic solvent media (ACN/H2O). In solution, the XB sensor notably outperforms the HB sensor, with substantial anion recognition induced cathodic voltammetric responses of the ferrocene/ferrocenium redox couple persisting even in highly competitive aqueous solvent media of 20 % water content. The response to halides, in particular, shows a markedly lower sensitivity to increasing water content associated with a unique halide selectivity at unprecedented levels of solvent polarity. The HB sensor, in contrast, generally displayed a preference towards oxoanions. A significant surface‐enhancement effect was observed for both XB/HB receptive films in all solvent systems, whereby the HB sensor generally displayed larger responses towards oxoanions than its halogen bonding analogue.
Fluorescent Indolo[3,2‐a]phenazines against Toxoplasma gondii: Concise Synthesis by Gold‐Catalyzed Cycloisomerization with 1,2‐Silyl Migration and ipso‐Iodination Suzuki Sequence
Authors: Merkt Franziska K. , Mazzone Flaminia , Sazzadeh Shabnam Shaneh , Bonda Lorand , Hinz Larissa K. E. , Gruber Irina , Buchholz Karin , Janiak Christoph , Pfeffer Klaus , Müller Thomas J. J. 
Published: April 2021

AbstractA gold‐catalyzed cycloisomerization of 2‐indolyl‐3‐[(trimethylsilyl)ethynyl)]quinoxalines with concomitant 1,2‐silyl shift forms 6‐(trimethylsilyl)indolo[3,2‐a]phenazines in moderate to excellent yield. These silylated heterocycles are readily transformed into 6‐aryl‐indolo[3,2‐a]phenazines in moderate to good yield by one‐pot ipso‐iodination Suzuki coupling. The title compounds represent a novel type of tunable luminophore. Structure‐property relationships for 6‐aryl‐indolo[3,2‐a]phenazines obtained from Hammett correlations with σp+ substituent parameters indicate that emission maxima, Stokes shifts, and fluorescence quantum yields can be fine‐tuned by the remote para‐aryl substituent. Furthermore, indolo[3,2‐a]phenazines were found to exhibit interesting activities against medically relevant pathogens such as the Apicomplexa parasite Toxoplasma gondii with an IC50 of up to 0.67±0.13 μM. Thus, these compounds are promising candidates for novel anti‐parasitic therapies.
A phase II basket trial of Dual Anti–CTLA–4 and Anti–PD–1 Blockade in Rare Tumors (DART) SWOG S1609: High‐grade neuroendocrine neoplasm cohort
Authors: Patel Sandip Pravin , Mayerson Edward , Chae Young Kwang , Strosberg Jonathan , Wang Jue , Konda Bhavana , Hayward Jourdain , McLeod Christine M. , Chen Helen X. , Sharon Elad , Othus Megan , Ryan Christopher W. , Plets Melissa , Blanke Charles D. , Kurzrock Razelle 
Published: April 2021

BackgroundThe authors previously reported the results of the nonpancreatic neuroendocrine neoplasm cohort of the SWOG S1609 DART (Dual Anti–CTLA‐4 and Anti–PD‐1 Blockade in Rare Tumors) trial, which permitted all histologic grades and had a 44% overall response rate (ORR) among patients with high‐grade disease. Here they sought to validate their findings in a dedicated prospective cohort of high‐grade neuroendocrine neoplasms within S1609.MethodsA prospective, open‐label, multicenter, phase 2 clinical trial of ipilimumab plus nivolumab was conducted across multiple rare tumor cohorts. The dedicated, high‐grade neuroendocrine neoplasm cohort was examined here. The primary end point was the ORR according to version 1.1 of the Response Evaluation Criteria in Solid Tumors. Secondary end points included progression‐free survival (PFS), overall survival (OS), and toxicity.ResultsNineteen patients with high‐grade neuroendocrine neoplasms (defined by local pathology review) were enrolled in this cohort of S1609. The most common primary sites were unknown primaries (21%), which were followed by the rectum, gastroesophageal junction, cervix, and pancreas (11%). The median number of lines of prior therapy was 1 (range, 0‐3). All patients were microsatellite‐stable. The median Ki‐67 value was 80%. The ORR was 26% (95% confidence interval [CI], 11%‐45%), and the clinical benefit rate (stable disease for ≥6 months plus partial responses plus complete responses) was 32% (95% CI, 13%‐57%). The 6‐month PFS rate was 32% (95% CI, 16%‐61%) with a median PFS of 2.0 months (95% CI, 1.8 months to ∞) and a median OS of 8.7 months (95% CI, 6.1 months to ∞). The most common toxicities were fatigue (32%) and rash (26%), and the most common grade 3/4 immune‐related adverse event was rash (15%); there were no events that required treatment discontinuation and no grade 5 events.ConclusionsIpilimumab plus nivolumab demonstrated a 26% ORR in patients with high‐grade neuroendocrine neoplasms, with durable responses seen in patients with refractory disease.
Extended finite element method for fluid‐structure interaction in wave membrane blood pump
Authors: Martinolli Marco , Biasetti Jacopo , Zonca Stefano , Polverelli Luc , Vergara Christian 
Published: April 2021

AbstractNumerical simulations of cardiac blood pump systems are integral to the optimization of device design, hydraulic performance and hemocompatibility. In wave membrane blood pumps, blood propulsion arises from the wave propagation along an oscillating immersed membrane, which generates small pockets of fluid that are pushed towards the outlet against an adverse pressure gradient. We studied the Fluid–Structure Interaction between the oscillating membrane and the blood flow via three‐dimensional simulations using the Extended Finite Element Method (XFEM), an unfitted numerical technique that avoids remeshing by using a fluid fixed mesh. Our three‐dimensional numerical simulations in a realistic pump geometry highlighted, for the first time in this field of application, that XFEM is a reliable strategy to handle complex industrial problems. Moreover, they showed the role of the membrane deformation in promoting a blood flow towards the outlet despite an adverse pressure gradient. We also simulated the pump system at different pressure conditions and we validated the numerical results against in‐vitro experimental data.
High‐Throughput Screening of Compound Neurotoxicity Using 3D‐Cultured Neural Stem Cells on a 384‐Pillar Plate
Authors: Kang Soo‐Yeon , Joshi Pranav , Lee Moo‐Yeal 
Published: April 2021

AbstractAssessing the neurotoxicity of test chemicals has typically been performed using two‐dimensionally (2D)‐cultured neuronal cell monolayers and animal models. The in vitro 2D cell models are simple and straightforward compared to animal models, which have the disadvantage of being relatively low throughput, expensive, and time consuming. Despite their extensive use in this area of neurotoxicology research, both models often do not accurately recapitulate human outcomes. To bridge this gap and attempt to better replicate what happens in vivo, three‐dimensionally (3D) cultured neural stem cells (NSCs) encapsulated in hydrogels on a 384‐pillar plate have been developed via miniature 3D bioprinting. This technology allows users to print NSCs on a pillar plate for rapid 3D cell culture as well as high‐throughput compound screening. For this, the 384‐pillar plate with bioprinted NSCs is sandwiched with a standard 384‐well plate with growth medium for 3D culture, allowing researchers to expose the cells to test compounds and stain them with various fluorescent dyes for a suite of high‐content imaging assays, including assays for DNA damage, mitochondrial impairment, cell membrane integrity, intracellular glutathione levels, and apoptosis. After acquiring cell images from an automated fluorescence microscope and extracting fluorescence intensities, researchers can obtain the IC50 value of each compound to evaluate critical parameters in neurotoxicity. Here, we provide a detailed description of protocols for cell printing on a 384‐pillar plate, 3D NSC culture, compound testing, 3D cell staining, and image acquisition and analysis, which altogether will allow researchers to investigate mechanisms of compound neurotoxicity with 3D‐cultured NSCs in a high‐throughput manner. © 2021 Wiley Periodicals LLC.Basic Protocol 1: Three‐dimensional neural stem cell culture on a 384‐pillar plateBasic Protocol 2: Compound treatment and cell stainingBasic Protocol 3: Image acquisition, processing, and data analysis