bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Green and Efficient Synthesis Method of Benzo[c]cinnolines: Electrochemical Reduction of 2,2’‐Dinitrobiphenyl in the Presence of CO2
Authors: Meng Ru , Li Feng , Li Dan , Jin Baokang 
Published: January 2022

AbstractBenzo[c]cinnolines are an essential framework material in medicinal chemistry owing to its promising anti‐cancer and antioxidant activity, and good pharmacological properties. Accordingly, benzo[c]cinnolines are synthesized through electrochemical reduction of 2,2’‐dinitrobiphenyl (DNBP) in aprotic solvents with CO2. Cyclic voltammetry (CV), cyclic voltabsorptometry (CVA), derivative cyclic voltabsorptometry (DCVA) techniques, and in‐situ FT‐IR spectroelectrochemistry are used to investigate the mechanism of electrochemical reduction of DNBP in the presence of CO2. It is a reversible 2‐electron‐transfer reaction in an aprotic solution of DMSO in the absence of CO2, while it turned into a completely irreversible 8‐electron process in the presence of CO2. Benzo[c]cinnolines were finally obtained by potentiostatic electrolysis with conversion rate of 99 %, indicating the high selectivity of this reaction. Above all, DNBP can be electrochemically reduced into BC in the presence of CO2, providing a theoretical and practical path for electrochemical synthesis of bioactive benzo[c]cinnolines (BC).
Tailored and Improved Protonic Conductivity through Ba(ZxCe10−x)0.08Y0.2O3−δ Ceramics Perovskites Type Oxides for Electrochemical Devices
Authors: Leonard Kwati , Okuyama Yuji , Ivanova Mariya E. , Meulenberg Wilhelm A. , Matsumoto Hiroshige 
Published: January 2022

AbstractAcceptor‐doped barium zirconate cerate electrolytes constitute prospective materials for highly efficient and environmentally friendly electrochemical devices. This manuscript employs a systematic approach to further optimize ionic conductivity in Ba(ZrxCe10−x)0.08Y0.2O3−δ, (1≤x≤9) oxides for moderate temperature electrolysis. We found two new composition variants by fixing a cerium/zirconium ratio of 5/4 at the perovskite B‐site with incremental zirconium, an observation that contrasts many reports suggesting a linear decrease in conductivity with increasing zirconium. As a result, the composition BaZr0.44Ce0.36Y0.2O3−δ demonstrates a superior ionic conductivity (10.1 mS cm−1 at 500 °C) to stability trade‐off whereas, BaZr0.16Ce0.64Y0.2O3−δ exhibits the highest conductivity (11.5 mS cm−1 at 500 °C) among the studied pellets. The high protonic conductivity is associated with a high degree of hydration, as confirmed by thermo‐gravimetric analysis. In addition, both compositions as electrolytes allow successful hydrogen production in a steam electrolyzer prototype. Electrolysis voltage as low as 1.3 V is attainable at current densities of 600 and 500 mA/cm2 respectively at 600 °C, achieving 82 % current efficiencies with the later electrolyte.
Synthesis of Natural Products by C−H Functionalization of Heterocycless
Authors: Zhang Yang , Szostak Michal 
Published: January 2022

AbstractTotal synthesis is considered by many as the finest combination of art and science. During the last decades, several concepts were proposed for achieving the perfect vision of total synthesis, such as atom economy, step economy, or redox economy. In this context, C−H functionalization represents the most powerful platform that has emerged in the last years, empowering rapid synthesis of complex natural products and enabling diversification of bioactive scaffolds based on natural product architectures. In this review, we present an overview of the recent strategies towards the total synthesis of heterocyclic natural products enabled by C−H functionalization. Heterocycles represent the most common motifs in drug discovery and marketed drugs. The implementation of C−H functionalization of heterocycles enables novel tactics in the construction of core architectures, but also changes the logic design of retrosynthetic strategies and permits access to natural product scaffolds with novel and enhanced biological activities.
Interconversion of nicotine enantiomers during heating and implications for smoke from combustible cigarettes, heated tobacco products, and electronic cigarettes
Authors: Moldoveanu Serban C. 
Published: January 2022

AbstractPhysiological properties of (R)‐nicotine have differences compared with (S)‐nicotine, and the subject of (S)‐ and (R)‐nicotine ratio in smoking or vaping related items is of considerable interest. A Liquid Chromatography‐Mass Spectrometry/Mass Spectrometry (LC‐MS/MS) method for the analysis of (S)‐ and (R)‐nicotine has been developed and applied to samples of nicotine from different sources, nicotine pyrolyzates, several types of tobacco, smoke from combustible cigarettes, smoke from heated tobacco products, e‐liquids, and particulate matter obtained from e‐cigarettes aerosol. The separation was achieved on a Chiracel OJ‐3 column, 250 × 4.6 mm with 3‐μm particles using a nonaqueous mobile phase. The detection was performed using atmospheric pressure chemical ionization (APCI) in positive mode. The only transition measured for the analysis of nicotine was 163.1 → 84.0. The method has been summarily validated. For the analysis, the samples of tobacco and smoke from combustible cigarettes were subject to a cleanup procedure using solid phase extraction (SPE). It was demonstrated that nicotine upon heating above 450°C for several minutes starts decomposing, and some formation of (R)‐enantiomer from a sample of 99% (S)‐nicotine is observed. An analogous process takes place when a 99% (R)‐nicotine is heated and forms low levels of (S)‐nicotine. This interconversion has the effect of slightly increasing the content of (R)‐nicotine in smoke compared with the level in tobacco for combustible cigarettes and for heated tobacco products. The (S)/(R) ratio of nicotine enantiomers in e‐liquids was identical with the ratio for the particulate phase of aerosols generated by e‐cigarette vaping.
Continuous Synthesis of Oxymethylene Ether Fuels from Dimethyl Ether in a Heterogeneously Catalyzed Liquid Phase Process
Authors: Drexler Marius , Haltenort Philipp , Arnold Ulrich , Sauer Jörg 
Published: January 2022

AbstractOxymethylene ethers (OME) are an attractive alternative to fossil diesel fuel due to strongly reduced harmful emissions. An anhydrous, liquid phase production process based on dimethyl ether (DME) has been elaborated, which offers high selectivity and economic advantages. A catalyst screening for the reaction of DME with trioxane has been carried out. Highly active catalysts could be identified and further insight into the relationship between catalyst properties and catalytic performance could be gained. Furthermore, production in a continuous process could be realized, disclosing the influence of kinetics on OME formation and enabling a better understanding of the reaction mechanism.
Insights on formation damage associated with hydraulic fracturing using image analysis and machine learning
Authors: El‐Monier Ilham 
Published: January 2022

AbstractHydraulic fracturing is a well‐recognized technique used to produce as much as possible from unconventional resources. Yet, the communication between the main fracture and the fracture process zone (FPZ) around the primary fracture is still a mystery. Some research was conducted on actual samples to statistically examine the behaviour of these parameters along and parallel to the main fracture and the degree of damage/enhancement induced in the FPZ. Therefore, to understand the formation damage near the hydraulic fracture and its relation to the induced fractures, I am introducing a comprehensive analysis to shed light on some of the observations that I drew through the investigation throughout the previous years. Image analysis was performed on tight core samples under the triaxial compression test in addition to other sources of data and image analysis using data mining and machine learning. The number, length, and aspect ratios of the microcracks were measured. The drainage distance from the main fracture and the development of the microcracks were analyzed. A periodic cycle distribution was apparent around the main fracture and was related to the orientation of the microcracks and the surface roughness of the main hydraulic fracture. These results will help differentiate between the natural and induced microcracks. Additionally, a clear understanding of the relation between the primary fracture and the microcracks, the direction of the microcracks relative to the primary fracture, and the effectiveness of hydraulic fractures in the real world is presented. This work helps find the relation between the natural fractures and the induced fractures in a more realistic way, which helps in the design of the hydraulic fracture implementation and production increase.
Yolk‐Shell Sb2S3@C Hollow Microspheres with Controllable Interiors for High Space Utilization and Structural Stability of Na‐Storage
Authors: Ding Xingxin , Shao Jie , Lv Linze , Zhu Yunhao , Jiang Yu , Shi Qiang , Qu Qunting , Zheng Honghe 
Published: January 2022

AbstractStructural stability, space utilization and appropriate working potentials are the most crucial parameters for evaluating the practical application of various electrode materials in sodium‐ion batteries (SIBs). To obtain a high‐performance anode material for SIBs, a novel Sb2S3@carbon composite with unique and controllable hollow microspherical structures is prepared through a facile and large‐scalable approach. By adjusting the precursor concentrations, yolk‐shell and simple hollow Sb2S3@carbon microspheres are obtained respectively. The formation mechanisms of different hollow interiors are discussed. It is found that simple hollow Sb2S3@carbon microspheres tend to collapse into fragments when being used as the anode materials of SIBs, leading to severe electrolyte decomposition and high charge‐transfer resistance. In contrast, yolk‐shell Sb2S3@carbon not only possesses high space utilization, but also preserves the microspherical structure well after long‐term sodiation/desodiation reactions, endowing it with high capacity, good cycling stability, and fast charge/discharge capability.
Improved Byzantine fault tolerance with fast consensus
Authors: Singh Jaya , Kumawat Aditya , Venkatesan Subramanian 
Published: January 2022

AbstractThis article presents an improved Byzantine fault tolerance algorithm to tolerate Byzantine faults rapidly by minimizing the load of the network with a minimum cost that provides a very simple methodology to design Byzantine fault tolerance (BFT) state machine replication protocol with the most favorable flexibility. Although, we have taken the initiative of fault tolerance from earlier works and conversely perform a different approach than them. Our protocol just requires replicas forffaults instead of in previous Byzantine protocols to mitigate the attacks by faulty primary and replicas. It also improves prior algorithms in terms of different parameters and requires fewer cryptographic techniques. Similar to previous BFT protocols, this protocol also guarantees correctness.
The Hawai`i Groundwater Recharge Tool
Authors: McLean Jared , Cleveland Sean B. , Rotzoll Kolja , Izuka Scot K. , Leigh Jason , Jacobs Gwen A. , Theriot Ryan 
Published: January 2022

AbstractThis article discusses the design and implementation of the Hawai'i Groundwater Recharge Tool, an application for providing data and analyses of the impacts of land‐cover modifications and changes in precipitation on groundwater‐recharge rates for the island of O'ahu. This application uses simulation data based on a set of 29 land‐cover types and 2 precipitation conditions to provide users with real‐time recharge calculations for interactively defined land‐cover modifications. The tool provides two visualizations, representing the land cover for the island and the resultant groundwater‐recharge rates, and a set of metrics indicating the changes to groundwater recharge for relevant areas to present a set of easily interpretable outcomes based on user‐defined scenarios. Users have varying degrees of control over the granularity of data input and output, allowing for the quick production of a roughly defined scenario, or more precise land‐cover definitions. These modifications can be exported for further analysis. Heuristics are used to provide a responsive user interface and performant integration with the database containing the full set of simulation data. This tool is designed to provide user‐friendly access to the information on the impacts of land‐cover and precipitation changes on groundwater‐recharge rates needed to assist in making data‐driven decisions.
Recent Advances in the Luminescence of Arylboronic Acids and their Heteroatom Condensates
Authors: Hackney Hannah E. , Hall Dennis G. 
Published: January 2022

AbstractAlthough organoboron compounds have long been used in optoelectronics, the majority of research has involved boron difluoride and borane type moieties. In recent years, there has been increased interest in the luminescence of boronic acids and their heteroatom condensates (BAHCs), a class which can demonstrate properties of fluorescence, mechanoluminescence, room temperature phosphorescence, aggregation induced emission (AIE), and thermally activated delayed fluorescence (TADF). This Review covers the literature until the end of 2020 on the inherent luminescence of tricoordinate arylboronates, grouped into azaborolines (Ar−BNY), boronic acids and esters (Ar−BO2), with a particular focus on the impact of the boron atom on photophysical properties.
Protein arginine methyltransferase 3 promotes glycolysis and hepatocellular carcinoma growth by enhancing arginine methylation of lactate dehydrogenase A
Authors: Lei Yu , Han Ping , Chen Yu , Wang Han , Wang Shuhui , Wang Muru , Liu Jingmei , Yan Wei , Tian Dean , Liu Mei 
Published: January 2022

AbstractBackgroundProtein arginine methylation has emerged a pivotal role in cancer progression. However, the role of protein arginine methyltransferase 3 (PRMT3) in hepatocellular carcinoma (HCC) remains unknown.MethodsThe expression pattern of PRMT3 in HCC was analysed using quantitative real‐time‐polymerase chain reaction (qRT‐PCR), Western blotting and immunohistochemistry assays. Loss‐ and gain‐of‐function experiments were carried out to determine the oncogenic role of PRMT3 in HCC. Glucose consumption and lactate production assays, seahorse bioscience, mass spectrometry, co‐immunoprecipitation, metabonomic analysis and site‐specific mutation experiments were used to explore the underlying molecular mechanisms. Furthermore, a xenograft mouse model was established to investigate the effects of PRMT3 and its inhibitor, SGC707, treatment on tumour growth in vivo.ResultsThe expression of PRMT3 was significantly upregulated in HCC, with high expression of which correlated with poor prognosis. PRMT3 knockdown led to the decrease in proliferation, glycolysis of HCC cells and tumour growth, whilst its overexpression showed opposite results. The catalytic activity of PRMT3 was important in mediating these biological processes. Mechanistically, our data showed that PRMT3 interacted with and mediated asymmetric dimethylarginine (ADMA) modification of lactate dehydrogenase A (LDHA) at arginine 112 (R112). Compared with LDHA‐wild‐type (LDHA‐WT) cells, LDHA‐R112K‐mutant‐expressing HCC cells exhibited a decrease in lactate dehydrogenase (LDH) activity, HCC cell glycolysis and proliferation. Furthermore, the administration of SGC707, a selective inhibitor of PRMT3, disrupted the PRMT3‐mediated LDHA methylation and abolished PRMT3‐induced HCC glycolysis and tumour growth.ConclusionsOur results suggested a novel oncogenic role of PRMT3 in HCC, and it could be a promising therapeutic target for HCC by linking post‐translational modification and cancer metabolism.
Multi‐omic landscaping of human midbrains identifies disease‐relevant molecular targets and pathways in advanced‐stage Parkinson's disease
Authors: Caldi Gomes Lucas , Galhoz Ana , Jain Gaurav , Roser Anna‐Elisa , Maass Fabian , Carboni Eleonora , Barski Elisabeth , Lenz Christof , Lohmann Katja , Klein Christine , Bähr Mathias , Fischer André , Menden Michael P. , Lingor Paul 
Published: January 2022

AbstractBackgroundParkinson's disease (PD) is the second most common neurodegenerative disorder whose prevalence is rapidly increasing worldwide. The molecular mechanisms underpinning the pathophysiology of sporadic PD remain incompletely understood. Therefore, causative therapies are still elusive. To obtain a more integrative view of disease‐mediated alterations, we investigated the molecular landscape of PD in human post‐mortem midbrains, a region that is highly affected during the disease process.MethodsTissue from 19 PD patients and 12 controls were obtained from the Parkinson's UK Brain Bank and subjected to multi‐omic analyses: small and total RNA sequencing was performed on an Illumina's HiSeq4000, while proteomics experiments were performed in a hybrid triple quadrupole‐time of flight mass spectrometer (TripleTOF5600+) following quantitative sequential window acquisition of all theoretical mass spectra. Differential expression analyses were performed with customized frameworks based on DESeq2 (for RNA sequencing) and with Perseus v.1.5.6.0 (for proteomics). Custom pipelines in R were used for integrative studies.ResultsOur analyses revealed multiple deregulated molecular targets linked to known disease mechanisms in PD as well as to novel processes. We have identified and experimentally validated (quantitative real‐time polymerase chain reaction/western blotting) several PD‐deregulated molecular candidates, including miR‐539‐3p, miR‐376a‐5p, miR‐218‐5p and miR‐369‐3p, the valid miRNA‐mRNA interacting pairs miR‐218‐5p/RAB6Cand miR‐369‐3p/GTF2H3, as well as multiple proteins, such as CHI3L1, HSPA1B, FNIP2 and TH. Vertical integration of multi‐omic analyses allowed validating disease‐mediated alterations across different molecular layers. Next to the identification of individual molecular targets in all explored omics layers, functional annotation of differentially expressed molecules showed an enrichment of pathways related to neuroinflammation, mitochondrial dysfunction and defects in synaptic function.ConclusionsThis comprehensive assessment of PD‐affected and control human midbrains revealed multiple molecular targets and networks that are relevant to the disease mechanism of advanced PD. The integrative analyses of multiple omics layers underscore the importance of neuroinflammation, immune response activation, mitochondrial and synaptic dysfunction as putative therapeutic targets for advanced PD.
Chiral Emissive Lanthanide Complexes from Enantiopure [6]Helicene‐bis(pyrazolyl)‐pyridine Ligands
Authors: Abhervé Alexandre , Mastropasqua Talamo Maurizio , Vanthuyne Nicolas , Zinna Francesco , Di Bari Lorenzo , Grasser Maxime , Le Guennic Boris , Avarvari Narcis 
Published: January 2022

AbstractEnantiopure helicene‐based bis(pyrazol‐1‐yl)pyridine (bpp‐[6]helicene), with the helicene unit in position 4 of the pyridine ring, have been prepared and structurally characterized. Their chiroptical properties have been studied experimentally, and both absorption and circular dichroism (CD) spectra have been reproduced theoretically by time‐dependent density functional theory (TDDFT). Remarkably, in spite of the remote localization of the helicene with respect to the coordination pocket of the bpp motif, chiral Eu(III) complexes based on these ligands show, however, circularly polarized luminescence in the visible region, sustained by TDDFT and CASSCF calculations, which also emphasize the possible antenna effect of the bpp ligand.
Preventing persistent postsurgical pain: A systematic review and component network meta‐analysis
Authors: Allen Claire , Walker Andrew M. , Premji Zahra A. , Beauchemin‐Turcotte Marie‐Eve , Wong Jenny , Soh Sonya , Hawboldt Geoffrey S. , Shinkaruk Kelly S. , Archer David P. 
Published: January 2022

AbstractBackground and objectivesEvidence for perioperative methods to prevent persistent postsurgical pain (PPP) is uncertain, in part because few treatments have been directly compared. Here we have used component network meta‐analysis (cNMA) to incorporate both direct and indirect evidence in the evaluation of the efficacy and tolerability of pharmacological and neural block treatments.Databases and data treatmentWe searched the Cochrane Central Registry of Controlled Trials, Embase, MEDLINE, ClinicalTrials.gov and the World Health Organization International Clinical Trials Registry up to January 2021 for randomized, double‐masked, controlled trials that reported the prevalence of PPP. We assessed trial quality with the Cochrane risk of bias tool (RoB 2.0). We analysed the results with frequentist cNMA models. The primary outcome was the relative risk (RR) of PPP. We assessed efficacy in relation to a clinically important effect size of RR = 0.9, which is a 10% improvement with treatment.ResultsThe analysis included 107 trials (13,553 participants) of 13 treatments. The effects of complex interventions were the multiplicative effects of their components. Compared with placebo, serotonin–norepinephrine reuptake inhibitors (SNRIs), neural block alone, or in combination with NMDA receptor blockers or gabapentanoids were effective. Treatments with benefit in the immediate post‐operative period predicted a reduced risk of PPP.ConclusionsSeveral treatments and treatment combinations effectively reduce PPP prevalence. Pain outcomes in the immediate postoperative period are an important mediator of PPP. Multimodal interventions can be analysed using cNMA.SignificanceSystematic reviews of PPP prevention usually focus on the efficacy of specific treatments in comparison with control interventions. In this study we used component network meta‐analysis to compare interventions to each other, including both pharmacological and neural block techniques, and multimodal interventions. Interventions that are not effective alone may improve the efficacy of multimodal interventions that include neural block techniques. Immediate postoperative benefit was an important mediator for reduction of PPP.Study registration: PROSPERO: CRD42018085570 https://www.crd.york.ac.uk/prospero/.
Numerical study on dual‐region mass transport at wave flow field of proton exchange membrane fuel cell
Authors: Wang Guodong , Wang Hongyu , Jiang Lei , Lin Peijian , Li Jirui , Sun Juncai 
Published: January 2022

AbstractThe performance and stability of proton exchange membrane fuel cells are mainly dependent on mass transports in the gas diffusion layer (GDL). The mass transports in dual‐region including the regions of under‐channel and under‐rib are one of the factors that cause mass uneven distribution. Therefore, the wave structure and the auxiliary flow channel are introduced to enhance these mass transports. Auxiliary conventional parallel flow field (ACPFF), wave flow field (WFF), and auxiliary WFF (AWFF) are transferred into ANSYS MESHING for meshing, then imported into Fuel Cell and Electrolysis module on FLUENT for the solution. This comprehensive AWFF has important influences on mass even distribution and performance. The results reveal that dual‐region forced convections can be made by the periodic waved structure and the auxiliary flow channel. More reactants are forced to appear in GDL of under‐channel and under‐rib. Based on the simulation results, the distributions of oxygen, water, temperature are more even in AWFF. Specifically, the cell performance at high current density is improved obviously. Compared to CPFF, the max power density is increased by more than 4% in this novel flow field (AWFF), which will provide a new trial for the design of a comprehensive flow field.