bluuebunny/crossref_metadata_2025_split huggingface dataset:
Chemical Evolution of the Universe and its Consequences for Gravitational‐Wave Astrophysics
Authors: Chruślińska Martyna 
Published: July 2022

AbstractGravitational waves (GW) emitted by merging black holes (BH) and neutron stars are now routinely detected. Those are the afterlives of massive stars that formed all across the Universe—at different cosmic times and with different metallicities. Birth metallicity plays an important role in the evolution of massive stars. Consequently, the population properties of mergers are sensitive to the metallicity dependent cosmic star formation history (fSFR(Z,z)). In particular, within the isolated formation scenarios (the focus of this paper), a strong low metallicity preference of the formation of BH mergers is found. The origin of this dependence and its consequences are discussed. Most importantly, uncertainty in the fSFR(Z,z) (substantial even at low redshifts) cannot be ignored in the models. This poses a challenge for the interpretation of the observed GW source population properties. Possible improvements and the role of future GW detectors are considered. Recent efforts to determine fSFR(Z,z) and the factors that dominate its uncertainty are summarized. Many of those factors stem from the uncertain properties of faint and distant galaxies. The fact that they leave imprint on the redshift‐dependent properties of mergers makes GW a promising (and complementary to electromagnetic observations) tool to study galaxy chemical evolution.
Iron‐Catalyzed Cycloisomerization and C−C Bond Activation to Access Non‐canonical Tricyclic Cyclobutanes
Authors: Kramm Frederik , Ullwer Franziska , Klinnert Benedict , Zheng Min , Plietker Bernd 
Published: July 2022

AbstractCycloisomerizations are powerful skeletal rearrangements that allow the construction of complex molecular architectures in an atom‐economic way. We present here an unusual type of cyclopropyl enyne cycloisomerization that couples the process of a cycloisomerization with the activation of a C−C bond in cyclopropanes. A set of substituted non‐canonical tricyclic cyclobutanes were synthesized under mild conditions using [(Ph3P)2Fe(CO)(NO)]BF4 as catalyst in good to excellent yields with high levels of stereocontrol.
Controlling the Transition of Nanospheres to Superhelices in Aqueous Media by Using a “Smart” Pyrazine Building Block
Authors: Kumar Gaurav , Kumar Manoj , Bhalla Vandana 
Published: July 2022

AbstractFor the development of nature‐inspired chiral nanostructures, controlling the chirality communication along the assembling pathways in aqueous media is a crucial task. Herein, we designed and synthesized pyrazine‐based derivative Pyra‐Met with an L‐methionine group as a chiral handle. Due to the presence of flexible side chains in the Pyra‐Met building block, its interactions with the solvent molecules in the assembled state are restricted, which leads to the generation of nanospheres in aqueous media. The Pyra‐Met nanospheres selectively interact with Au3+ ions to generate dynamic helical fibers of the Pyra‐Met:Au3+ ensemble with ‘hidden’ chirality. Finally, superhelices with the desired helical sense are achieved in the presence of L/D‐methionine via a co‐assembly process. This work presents a feasible strategy to achieve the desired handedness of supramolecular assemblies for better understanding of chirality translation in supramolecular chemistry and it highlights the importance of fine tailoring of building block to control the morphology of the assembled architecture.
Synthesis and biological evaluation of Au‐NHC complexes
Authors: Ekinci Orhan , Akkoç Mitat , Khan Siraj , Yaşar Sedat , Gürses Canbolat , Noma Samir , Balcıoğlu Sevgi , Sen Betül , Aygün Muhittin , Yılmaz İsmet 
Published: July 2022

New seven Au‐N‐heterocyclic carbene (NHC) complexes have been synthesized via transmetalation from Ag‐NHC complexes. NHC salts, Ag‐NHC, and Au‐NHC complexes were fully characterized by widely used spectroscopic techniques. The molecular and crystal structures of3band3fAu‐NHC complexes were clarified through the single‐crystal X‐ray diffraction method. According to X‐ray diffraction analysis results, the coordination geometry around Au(I) atoms in the complexes are revealed to be almost linear with C–Au–Cl angle. Anticancer activity, DNA binding, xanthine oxidase (XO) inhibitory activity studies, and molecular docking studies were evaluated for all Au‐NHC complexes to explore the binding mechanism at the active site. The IC50value of Au‐NHC complexes against human colorectal cancer (Caco‐2) and breast cancer (MCF‐7) cell lines was defined by MTT assay. The IC50values for MCF‐7 in the range of 5.2 ± 2 to 152.4 ± 1 μM and Caco‐2 5.2 ± 1 to 152.7 ± 2 μM showed that3a,3b,3c,3d, and3ghave better anticancer activity than Cisplatin incredibly complex3aagainst both cancer cell line. All Au‐NHC complexes showed excellent antimicrobial activity against different bacteria and fungi.3awas the complex that exhibited the best antimicrobial activity here as well. The XO inhibitory activity experimental results indicated that all gold complexes showed remarkable inhibition activity against XO compared to the generally used standard, allopurinol. The range of IC50value was determined from 0.407 to 2.681 μM.3dcomplex showed the lowest IC50 value at 0.407 μM. DNA binding experiments were performed using agarose gel electrophoresis to observe the ability of synthesized Au‐NHC complexes to interact with the supercoiled pUC19 plasmid DNA. Molecular docking studies were performed to determine the binding mode of all active compounds against the XO enzyme, antibacterial, antifungal, and MCF‐7 cell lines.
Dysregulation of Bile Acids, Lipids, and Nucleotides in Psoriatic Arthritis Revealed by Unbiased Profiling of Serum Metabolites
Authors: Paine Ananta , Brookes Paul S. , Bhattacharya Soumyaroop , Li Dongmei , De La Luz Garcia‐Hernandez Maria , Tausk Francisco , Ritchlin Christopher 
Published: July 2022

ObjectiveThe transition from psoriasis to psoriatic arthritis (PsA) occurs in 20–30% of patients; however, the mechanisms underlying the emergence of musculoskeletal disease are not well understood. Metabolic disease is prevalent in psoriasis patients, but whether metabolic factors, other than obesity, increase arthritis risk in psoriasis patients is not known. This study was undertaken to investigate the link between metabolic changes and disease progression in psoriasis patients.MethodsTo characterize the metabolic alterations during the progression of arthritis in psoriasis patients, we analyzed cross‐sectional healthy controls and PsA samples and longitudinal psoriasis serum samples, before and after PsA onset. Nontargeted metabolomic profiling was performed using liquid chromatography mass spectrometry.ResultsWe identified several serum metabolites that differed between PsA patients, psoriasis patients, and healthy controls. Differentially abundant bile acids, purines, pyrimidines, glutathione, lipids, and amino acid metabolites were noted in these 3 groups. We also noted differences between psoriasis patients who progressed and those who did not progress to PsA. Bile acid and butyrate levels were depressed in those who progressed to PsA compared to those who did not, and the level of inflammatory lipid mediators increased following PsA diagnosis. In particular, the combination of leukotriene B4 and glycoursodeoxycholic acid sulfate were sensitive and specific predictors of PsA progression.ConclusionWe observed notable differences in bile acid, purine, lipid, and amino acid–derived metabolites, among the healthy controls, psoriasis patients, and PsA patients and identified changes during the transition from psoriasis to PsA. The decreased bile acid and butyrate levels and elevated guanine levels in psoriasis patients at risk for PsA were particularly striking and may reflect gut microbial dysbiosis and dysregulated hepatic metabolism, leading to altered proliferation of immune cells and enhanced cytokine expression.
Photoactivatable Fluorogenic Azide‐Alkyne Click Reaction: A Dual‐Activation Fluorescent Probe
Authors: Xiao Mingjun , Zhang Yi‐Kang , Li Ranran , Li Shengtao , Wang Di , An Peng 
Published: July 2022

AbstractAryl azide and diaryl tetrazole are both photoactive molecules, which can form nitrene and nitrile imine intermediates respectively by photolysis. Depending on the new finding that the azide can suppress the photolysis of tetrazole in the azide‐tetrazole conjugated system, we developed aryl azide‐tetrazole probes for the photoactivatable fluorogenic azide alkyne click (PFAAC) reaction, in which the aryl azide‐tetrazole probes were not phoroactivatable fluorogenic itself, but the triazole products after click reaction were prefluorophore that can be activated by light. Therefore, in PFAAC chemistry, the fluorescent probes can be activated by two orthogonal events: azide‐alkyne click reaction and light, which leads to spatiotemporal resolution and high signal‐to‐noise ratio. This PFAAC process was proved in vitro by copper‐catalyzed or strain‐promoted azide‐alkyne reactions and in live cells by spatiotemporally controlled organelle imaging. By incorporation a linker to the azide‐tetrazole conjugate, this PFAAC chemistry could covalently label extra probes to the biomolecules and spatiotemporally detecting this process by photoinduced fluorescence.
A powerful global test for spliceQTL effects
Authors: de Menezes Renee X. , Rauschenberger Armin ,   BIOS Consortium, 't Hoen Peter A. C. , Jonker Marianne A. 
Published: July 2022

AbstractStatistical methods to test for effects of single nucleotide polymorphisms (SNPs) on exon inclusion exist but often rely on testing of associations between multiple exon–SNP pairs, with sometimes subsequent summarization of results at the gene level. Such approaches require heavy multiple testing corrections and detect mostly events with large effect sizes. We propose here a test to find spliceQTL (splicing quantitative trait loci) effects that takes all exons and all SNPs into account simultaneously. For any chosen gene, this score‐based test looks for an association between the set of exon expressions and the set of SNPs, via a random‐effects model framework. It is efficient to compute and can be used if the number of SNPs is larger than the number of samples. In addition, the test is powerful in detecting effects that are relatively small for individual exon–SNP pairs but are observed for many pairs. Furthermore, test results are more often replicated across datasets than pairwise testing results. This makes our test more robust to exon–SNP pair‐specific effects, which do not extend to multiple pairs within the same gene. We conclude that the test we propose here offers more power and better replicability in the search for spliceQTL effects.
Top‐management compensation and environmental innovation strategy
Authors: Phung Giang , Trinh Hai Hong , Nguyen Tam Huy , Trinh Vu Quang 
Published: July 2022

AbstractThe increasing awareness of global climate change puts more pressure on firms to reduce their environmental externalities. Managers long ignored this responsibility, which may erode business profits, going against their traditional goals. In this study, we examine the effect of top management's extrinsic incentives (i.e., reward‐driven motivation) on corporate environmental innovation strategy (i.e., eco‐innovation) using a large dataset of S&P1500 non‐financial firms for 2000–2020. The results indicate that firms with greater levels of top‐management compensation exhibit higher scores of eco‐innovation engagement. The effect holds after we address the endogeneity problem through the quasi‐natural experiment using the difference‐in‐differences analysis on the event of the Paris Agreement 2015. Our further investigations reveal that such a positive impact of managerial incentives on eco‐innovation is less intensified in the more polluting industries but more pronounced in more innovative ones.
Design and optimization of membrane chromatography for monoclonal antibody charge variant separation
Authors: Nadar Sathish , Somasundaram Balaji , Charry Marcela , Billakanti Jagan , Shave Evan , Baker Kym , Lua Linda H. L. 
Published: July 2022

AbstractThe manufacturing scale implementation of membrane chromatography to purify monoclonal antibodies has gradually increased with the shift in industry focus toward flexible manufacturing and disposable technologies. Membrane chromatography are used to remove process‐related impurities such as host cell proteins (HCPs) and DNA, leachates, and endotoxins, with improved productivity and process flexibility. However, application of membrane chromatography to separate product‐related variants such as charge variants has not gained major traction due to low‐binding capacity. The work reported here demonstrates that a holistic process development strategy to optimize static binding (pH and salt concentration) and dynamic process (membrane loading, flowrate, and gradient length) parameters can alleviate the capacity limitations. The study employed high throughput screening tools and scale‐down membranes for intermediate and polishing purification of the model monoclonal antibody. An optimized process consisting of anion exchange and cation exchange membrane chromatography reduced the acidic variants present in Protein A eluate from 89.5% to 19.2% with 71% recovery of the target protein. The membrane chromatography process also cleared HCP to below limit of detection with 6‐ to 30‐fold higher membrane loading, compared to earlier reported values. The results confirm that membrane chromatography is effective in separating closely related product variants when supported by a well‐defined process development strategy.
Hydrogen sulfide prevents arecoline‐induced neurotoxicity via promoting leptin/leptin receptor signaling pathway
Authors: Cheng Xiang , Jiang Jia‐Mei , Wang Chun‐Yan , Zou Wei , Zhang Ping , Tang Xiao‐Qing 
Published: July 2022

AbstractArecoline, a major alkaloid of the areca nut, has potential toxicity to the nervous system. Our previous study reveals that the neurotoxicity of arecoline involves in inhibited endogenous hydrogen sulfide (H2S) generation. Therefore, the present study investigated whether exogenous H2S protects against arecoline‐induced neurotoxicity and further explore the underlying mechanisms focusing on leptin/leptin receptor signaling pathway. The cell viability was measured by CCK‐8 kit. The apoptosis were detected by Hoechst 33258 and Annexin V/PI (propidium iodide) staining. The protein expressions were determined by Western blot analysis. Our results demonstrated that NaHS, an exogenous H2S donor, significantly increases the cell viability, decreases apoptosis ratio, and reduces caspase‐3 activity as well as Bax/Bcl‐2 ratio in PC12 cells exposed to arecoline, indicating the protection of H2S against arecoline‐induced cytotoxicity and apoptosis. Also, NaHS attenuated arecoline‐induced endoplasmic reticulum (ER) stress, as evidenced by the decreases in the expressions of glucose‐regulated protein 78 (GRP78), C/EBP homologous protein (CHOP), and Cleaved caspase‐12. Meanwhile, NaHS promoted leptin/leptin receptor signaling pathway in arecoline‐exposed PC12 cells, as illustrated by upregulations of leptin and leptin receptor expressions. Furthermore, leptin tA, an antagonist of leptin receptor, obviously abolished the inhibitory effects of NaHS on arecoline‐induced cytotoxicity, apoptosis, and ER stress in arecoline‐exposed PC12 cells. Taken together, these results suggested that H2S prevents arecoline‐induced neurotoxicity via enhancing the leptin/leptin receptor signaling pathway.
Assessment and management of the risk of unintended contamination of wheat by soy allergens in silos
Authors: Crépon Katell , Duyme Florent 
Published: July 2022

AbstractBackground and ObjectivesIn the European Union, soybean production has increased by almost 130% over the last 10 years which also increases the risk of commingling of grains, especially during storage. Soy is a major allergen and stakeholders are then confronted with an increased risk of unintended presence of allergen in cereal products. The aim of our work is to provide elements of evaluation and management of the allergen risk to silo managers faced with the storage of wheat and soya on the same facility.FindingsWe reproduced the cross‐contamination between batches of wheat and soybeans using the same handling circuit and measured the effectiveness of elevator cleaning and grain cleaning to reduce the contamination. Soy content (%) and soy protein content (mg/kg) in wheat were monitored.ConclusionsThe observed cross‐contamination rate was between 0.15% and 0.18% but was largely dependent on the tonnage of wheat, with the cross‐contamination rate decreasing rapidly as the grain was conveyed. Vacuum cleaning of pit elevators and grain cleaning significantly reduced the cross‐contamination rate but not enough to eliminate the allergenic risk in food products with a high wheat content.Significance and NoveltyThe rapid decay of the commingling rate allows the consideration of flushing procedures to manage cross‐contamination between batches. The model established on our results allows us to calculate the tonnage required to obtain a sufficiently effective flush to manage the risk of cross‐contamination.
Palladium‐Based Metal Organic Frameworks as Heterogeneous Catalysts for C−C Couplings
Authors: Lawrence Arputham Shophia , Martin Nuria , Sivakumar Balasubramanian , Cirujano Francisco G. , Dhakshinamoorthy Amarajothi 
Published: July 2022

AbstractAmong the various cross coupling reactions, C−C cross coupling reaction has attracted many researchers to investigate in the last four decades. The continuous, constant, and consistent progress in this field fetched a Noble prize in 2010, showing the importance of this reaction in diversified fields. Among the various transition metals studied for this reaction, Pd is one of the metals that has exhibited the highest activity due to its unique features and reactivity. Although Pd‐based homogeneous catalyst was the preferred choice for many researchers, the field slowly diverted towards the development of Pd‐based heterogeneous catalysts for C−C coupling reactions. This is obviously due to the high cost of Pd precursor, its self‐deactivation. In this context, metal organic frameworks (MOFs) are one of the solid catalysts frequently employed as host matrix for the deposition of Pd(II) salts and Pd nanoparticles. This is due to the widespread possibilities available for the functionalization of MOFs and their stability during the synthetic procedure. This review provides the design and development of Pd‐based MOFs as heterogeneous catalysts for the C−C cross coupling reactions. After a brief introduction on MOFs and the importance of C−C coupling reactions, the main part of the review summarizes the catalytic data with respect to Pd(II) and Pd nanoparticles as active sites. The last section provides our views in this field for the further development in the near future.
A Mean‐Field Model for Oxygen Reduction Electrocatalytic Activity on High‐Entropy Alloys**
Authors: Pedersen Jack K. , Clausen Christian M. , Skjegstad Lars Erik J. , Rossmeisl Jan 
Published: July 2022

AbstractHigh‐entropy alloys (HEAs) represent near‐equimolar points in the middle of a vast composition space of multi‐metallic catalysts. Successful modeling of the catalytic activity of these complex materials allows to search this composition space for optimal catalysts. This study shows the effect of approximating the ligand effect of the surrounding atoms around an adsorption site with a mean‐field perturbation. Modeling the electrocatalytic activity of the oxygen reduction reaction on the quinary AgIrPdPtRu HEA, it is shown that the extent of such a mean‐field approximation is valid up to and including equimolar ternary alloys, corresponding to 60.3 % of the quinary composition space, by comparing to models that consider the ligand effect locally. When extrapolating to make predictions far from near‐equimolar compositions, such as for binary alloys, the mean field has been sufficiently perturbed to cause large discrepancies. Here, the local ligand models thus prove more useful for discovering optimal catalysts.
Chemical looping combustion characteristics and kinetic behaviour of Sr‐doped perovskite‐type CaFeO3 oxygen carriers: Theoretical and experimental investigations
Authors: Yuan Nini , Han Ziheng , Guo Qingjie , Jian Hao , Ma Jingjing , Bai Hongcun 
Published: July 2022

AbstractOxygen carriers (OCs) with typical perovskite structures have attracted attention for use in chemical looping combustion (CLC) owing to their unique tunable structures and excellent performance. Thus, a further improvement in the reactivity and a deep understanding of the kinetic behaviour in CLC are highly desirable for such perovskite OCs. In this study, a series of Sr‐doped perovskite‐structured CaFeO3 OCs (denoted as SrxCa1−xFeO3) were synthesized. The CLC characteristics, kinetic behaviour, and doping mechanism were systematically investigated via experiments and density functional theory (DFT) calculations. The activation energies of SrxCa1−xFeO3 OCs with various Sr contents were found to be in the range of 36.6–40.1 kJ/mol and lower than that of CaFeO3 (62.7 kJ/mol), indicating that the Sr doping enhanced the reactivity of CaFeO3. Among the OCs, Sr0.4Ca0.6FeO3, which had the lowest activation energy and the fastest release of lattice oxygen, was regarded as the optimum OC. DFT calculations indicated that the reaction energy barrier of SrxCa1−xFeO3 (0.73–1.06 eV) was lower than that of CaFeO3 (2.18 eV). This suggests that Sr doping and the regulation of the reaction pathways are essential drivers for enhancing the reactivity of SrxCa1−xFeO3, which affects the release of lattice oxygen and the morphological properties of OC particles.