bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electrochemical Dehydration of Dicarboxylic Acids to Their Cyclic Anhydrides
Authors: Schneider Johannes , Häring Andreas P. , Waldvogel Siegfried R. 
Published: March 2024

AbstractAn intramolecular electrochemical dehydration reaction of dicarboxylic acids to their cyclic anhydrides is presented. This electrolysis allows dicarboxylic acids as naturally abundant, inexpensive, safe, and readily available starting materials to be transformed into carboxylic anhydrides under mild reaction conditions. No conventional dehydration reagent is required. The obtained cyclic anhydrides are highly valuable reagents in organic synthesis, and in this report, we use them in‐situ for acylation reactions of amines to synthesize amides. This work is part of the recent progress in electrochemical dehydration, which – in contrast to electrochemical dehydrogenative reactions for example – is an underexplored field of research. The reaction mechanism was investigated by18O isotope labeling, revealing the formation of sulfate by electrochemical oxidation and hydrolysis of the thiocyanate‐supporting electrolyte. This transformation is not a classical Kolbe electrolysis, because it is non‐decarboxylative, and all carbon atoms of the carboxylic acid starting material are contained in the carboxylic anhydride. In total, 20 examples are shown with NMR yields up to 71 %.
Structural Analysis of the Macrocyclic Inhibitor BI‐4020 Binding to EGFR Kinase
Authors: Beyett Tyler S. , Rana Jaimin K. , Schaeffner Ilse K. , Heppner David E. , Eck Michael J. 
Published: March 2024

AbstractA novel macrocyclic inhibitor of mutant EGFR (BI‐4020) has shown promise in pre‐clinical studies of T790M and C797S drug‐resistant non‐small cell lung cancer. To better understand the molecular basis for BI‐4020 selectivity and potency, we have carried out biochemical activity assays and structural analysis with X‐ray crystallography. Biochemical potencies agree with previous studies indicating that BI‐4020 is uniquely potent against drug‐resistant L858R/T790M and L858R/T790M/C797S variants. X‐ray structures with wild‐type (2.4 Å) and T790M/V948R (3.1 Å) EGFR kinase domains show that BI‐4020 is likely rendered selective due to interactions with the kinase domain hinge region as well as T790M, akin to Osimertinib. Additionally, BI‐4020 is also rendered more potent due to its constrained macrocycle geometry as well as additional H‐bonds to conserved K745 and T845 residues in both active and inactive conformations. These findings taken together show how this novel macrocyclic inhibitor is both highly potent and selective for mutant EGFR in a reversible mechanism and motivate structure‐inspired approaches to developing targeted therapies in medicinal oncology.
A Phase 1, Randomized, Double‐Blind, Placebo‐Controlled, Single Ascending Dose Study to Evaluate the Pharmacokinetics, Immunogenicity, Safety, and Tolerability After Subcutaneous Administration of Tozorakimab in Healthy Chinese Participants
Authors: Li Yunfei , Zhang Hua , Pandya Hitesh , Miao Liyan , Reid Fred , Jimenez Eulalia , Sadiq Muhammad Waqas , Moate Rachel , Lei Alejhandra , Zhou Xiao‐Hong , Kell Chris , Ding Junjie , Zhang Guanlin , Zhao Lina , Ge Xiaoyun 
Published: March 2024

AbstractTozorakimab is a high‐affinity human immunoglobulin G1 monoclonal antibody that neutralizes interleukin (IL)‐33, an IL‐1 family cytokine. This phase 1, single‐center, randomized, double‐blind, placebo‐controlled, single ascending dose study (NCT05070312) evaluated tozorakimab in a healthy Chinese population. Outcomes included the characterization of the pharmacokinetic (PK) profile and immunogenicity of tozorakimab. Safety outcomes included treatment‐emergent adverse events (TEAEs) and clinical laboratory, electrocardiogram, and vital sign parameters. Healthy, non‐smoking, male, and female Chinese participants aged 18‐45 years with a body mass index 19‐24 kg/m2 were enrolled. In total, 36 participants across 2 cohorts of 18 participants were randomized 2:1 to receive a single subcutaneous dose of tozorakimab (300 mg [2 mL] or 600 mg [4 mL]) or matching placebo (2 or 4 mL). Tozorakimab showed dose‐dependent serum PK concentrations with an approximate monophasic distribution in serum over time and a maximum observed peak concentration of 20.1 and 33.7 μg/mL in the 300‐ and 600‐mg cohorts, respectively. No treatment‐emergent anti‐drug antibodies for tozorakimab were observed in any of the participants. There were no clinically relevant trends in the occurrence of TEAEs across the treatment groups. There were no clinically relevant trends over time in clinical laboratory (hematology, clinical chemistry, and urinalysis), electrocardiogram, or vital sign parameters in any treatment group. Overall, tozorakimab demonstrated dose‐dependent systemic exposure in healthy Chinese participants and was well tolerated, with no safety concerns identified in this study.
FP‐JSC: Job failure prediction on supercomputers through job application sequence correlation
Authors: Xian Gang , Yang Wenxiang , Yu Jie 
Published: March 2024

SummarySupercomputers are advanced computing systems interconnected through high‐speed communication networks, consisting of independent computational nodes. During the unfolding of the big data era, the potent computational capabilities of these supercomputers play a pivotal role in scientific computing. Despite executing numerous advanced computational science and engineering tasks on supercomputers, many submitted jobs fail due to various factors, resulting in user inefficiencies. These failures not only consume system resources but also reduce the overall efficiency of the system. Previous research often couples job performance features with a single machine learning method for predicting job failure. However, a primary hurdle emerges from the high cost of gathering these features, complicating their real‐world applicability. To address this challenge, our study establishes correlations among job applications through extensive job log analysis. Leveraging correlations, we propose a predictive framework based on job application sequence correlation (called FP‐JSC). This innovative framework employs multiple machine learning models to offer holistic predictions, selecting the most suitable model based on its learning effectiveness. Moreover, the framework optimizes feature collection expenses without adversely affecting job execution. We determine job applications using both job paths and job names, with the former emerging as a novel feature derived from supplementary monitoring data. Empirical results underscore FP‐JSC's effectiveness, accurately identifying over 89% of jobs with 95% specificity and 89% sensitivity—outperforming single prediction methods employed in related works.
Global Potential Energy Surfaces by Compressed‐State Multistate Pair‐Density Functional Theory for Hyperthermal Collisions in the O2+O2 System
Authors: Jiang Jie , Yang Jiawei , Hong Qizhen , Sun Quanhua , Li Jun 
Published: March 2024

AbstractInteractions between oxygen molecules play an important role in atmospheric chemistry and hypersonic flow chemistry in atmospheric entries. Recently, high‐quality ab initio potential energy surface (PES) of the quintet O4 was reported by Paukku et al. [J. Chem. Phys. 147, 034301 (2017)]. 10543 configurations were sampled and calculated at the level of MS‐CASPT2/maug‐cc‐pVTZ with scaled external correlation. The PES was fitted to a many‐body (MB) form with the many‐body part described by the permutationally invariant polynomial approach (MB‐PIP). In this work, the PIP‐Neural Network (PIP‐NN) and MB‐PIP‐NN methods were used to refit the PES based on the same data by Paukku et al. Three PESs were compared. It was found that the performances differ significantly in the O+O3 region as well as in the long‐range region. Therefore, additional 1300 points were sampled, and the efficient compressed‐state multistate pair‐density functional theory (CMS‐PDFT) was used to calculate the electronic structure of these 1300 points and 10543 points by Paukku et al. Then, a completely new quintet PES was fitted using the MB‐PIP‐NN method. Based on this PES, the quasi‐classical trajectory (QCT) approach was used to reveal all possible reaction channels for hyperthermal O2‐O2 collisions.
Doping Efects on Ethane/Ethylene Dehydrogenation Catalyzed by Pt2X Nanoclusters
Authors: Ugartemendia Andoni , Mercero José M. , Jimenez‐Izal Elisa , de Cózar Abel 
Published: March 2024

AbstractThe catalytic dehydrogenation of light alkanes is key to transform low‐cost hydrocarbons to high value‐added chemicals. Although Pt is extremely efficient at catalyzing this reaction, it suffers from coke formation that deactivates the catalyst. Dopants such as Sn are widely used to increase the stability and lifetime of Pt. In this work, the dehydrogenation reaction of ethane catalyzed by Pt3 and Pt2X (X=Si, Ge, Sn, P and Al) nanocatalysts has been studied computationally by means of density functional calculations. Our results show how the presence of dopants in the nanocluster structure affects its electronic properties and catalytic activity. Exploration of the potential energy surfaces show that non–doped catalyst Pt3 present low selectivity towards ethylene formation, where acetylene resulting from double dehydrogenation reaction will be obtained as a side product (in agreement with the experimental evidence). On the contrary, the inclusion of Si, Ge, Sn, P or Al as dopant agents implies a selectivity enhancement, where acetylene formation is not energetically favoured. These results demonstrate the effectiveness of such dopant elements for the design of Pt–based catalysts on ethane dehydrogenation.
Synthesis of PtNi Nanoparticles to Accelerate the Oxygen Reduction Reaction
Authors: Leteba Gerard M. , George Sarah L. , Mitchell David R. G. , Levecque Pieter B. J. , van Steen Eric , Macheli Lebohang , Lang Candace I. 
Published: March 2024

AbstractWe report the synthesis of core‐shell Ni−Pt nanoparticles (NPs) with varying degrees of crystallographic facets and surface layers rich in Pt via a seed‐mediated thermolytic approach. Mixtures of different surfactants used during synthesis resulted in preferential surface passivation, which in turn dictated the size, chemical composition, and geometric evolution of these PtNi NPs. Electrochemical investigations of these pristine core‐shell Ni−Pt structures in the oxygen reduction reaction (ORR) show that their catalytic functionalities outperform the commercial Pt/C reference catalyst. The enhanced electrocatalytic ORR performances of these Pt‐based PtNi NPs are correlated with the weakened oxygen binding strength or surface‐adsorbed hydroxyl (OH) species on active Pt surface sites induced by the downshift of the d‐band center as a result of compressive strain effects. Our studies offer a robust synthetic approach for the development of core‐shell nanostructures for enhanced ORR catalysis.
Insect root feeders incur negative density‐dependent damage across plant species in an alpine meadow
Authors: Kou Lixuan , Yang Nan , Yan Han , Niklas Karl J. , Sun Shucun 
Published: March 2024

AbstractAlthough herbivores are well known to incur positive density‐dependent damage and mortality, thereby likely shaping plant community assembly, the response of belowground root feeders to changes in plant density has seldom been addressed. Locally rare plant species (with lower plant biomass per area) are often smaller with shallower roots than common species (with higher plant biomass per area) in competition‐intensive grasslands. Likewise, root feeders are often distributed in the upper soil layers. We hypothesized, therefore, that root feeders would incur negative density (biomass)‐dependent damage across plant species. To test this hypothesis, we investigated the diversity and abundance of plant and root feeder species in an alpine meadow and determined the diet of the root feeders using metabarcoding. Across all species, root feeder load decreased with increasing aboveground plant biomass, root biomass, and total plant biomass per area, indicating a negative density dependence of damage across plant species. Aboveground plant biomass per area increased with increasing individual plant biomass and root depth per area across species, suggesting that rare plant species were smaller in size and had shallower root systems compared to common plant species. Both root biomass per area and root feeder biomass per area decreased with soil depth, but the root feeder biomass decreased disproportionately faster compared to root biomass with increasing root depth. Root feeder load decreased with increasing root depth but was not correlated with the feeding preference of root feeder species. Moreover, the prediction derived from a random process incorporating vertical distributions of root biomass and root feeder biomass significantly accounted for interspecific variation in root feeder load. In conclusion, the data indicate that root feeders incur negative density‐dependent damage across plant species. On this basis, we suggest that manipulative experiments should be conducted to determine the effect of the negative density‐dependent damage on plant community structure and that different types of plant–animal interactions should be concurrently examined to fully understand the effect of plant density on overall herbivore damage across plant species.
Attachment and perceptual accuracy of hard and flat partner emotions in everyday life
Authors: Verhees Martine W. F. T. , Ceulemans Eva , Sels Laura , Kuppens Peter 
Published: March 2024

AbstractPerceiving partner emotions accurately is relevant for relationship functioning and may relate to perceivers’ attachment orientations. Here we tested whether attachment anxiety and avoidance affect the perception of a hard and a flat partner emotion which can signal a relationship threat, that is, irritation and indifference towards the partner, and of general affective valence. We assessed whether individuals (1) over‐ or underestimate (directional bias) and (2) track changes (tracking accuracy) in their partner's emotions. Ninety‐four couples reported on their own emotions and their perception of their partner's emotions multiple times per day during 1 week. Results revealed that more avoidantly attached men less accurately tracked changes in partner irritation and more anxiously attached men less accurately tracked changes in partner affective valence. No other significant associations of attachment with tracking accuracy nor with directional bias were found. Overall, the findings suggest no robust relation between attachment insecurity and perception of partner irritation, indifference and affective valence in everyday life.
Investigations on the genotoxic potential of styrene in Fischer 344 rats using multiple endpoints
Authors: Gollapudi B. Bhaskar 
Published: March 2024

AbstractGenotoxicity of styrene monomer was evaluated in male Fischer 344 rats using the alkaline comet assay for DNA damage, micronucleus assay for cytogenetic damage and the Pig‐a assay for gene mutations. In a dose range finding (DRF) study, styrene was administered by oral gavage in corn oil for 28 consecutive days at 0, 100, 500, and 1000 mg/kg/day. The bioavailability of styrene was confirmed in the DRF by measuring its plasma levels at approximately 7‐ or 15‐min following dosing. The 1000 mg/kg/day group exceeded the maximum tolerated dose based on body weight and organ weight changes and signs of central nervous system depression. Based on these findings, doses of 0, 100, 250, and 500 mg/kg/day (for 28 or 29 days) were selected for the genotoxicity assays. Animals were sacrificed 3–4 h after treatment on Day 28 or 29 for assessing various genotoxicity endpoints. Pig‐a mutant frequencies and micronucleus frequencies were determined in peripheral blood erythrocytes. The comet assay was conducted in the glandular stomach, duodenum, liver, lung, and kidney. These studies were conducted in accordance with the relevant OECD test guidelines. Oral administration of styrene did not lead to genotoxicity in any of the investigated endpoints. The adequacy of the experimental conditions was assured by including animals treated by oral gavage with the positive control chemicals ethyl nitrosourea and ethyl methane sulfonate. Results from these studies supplement to the growing body of evidence suggesting the lack of in vivo genotoxic potential for styrene.
Qualitative and quantitative changes in mitochondrial DNA associated with cervical cancer: A comprehensive review
Authors: Pereira Isadora Oliveira Ansaloni , Silva Nayara Nascimento Toledo , Lima Angelica Alves , da Silva Glenda Nicioli 
Published: March 2024

AbstractCervical cancer is the fourth most commonly diagnosed cancer in women and is considered a preventable disease, as vaccination and screening programs effectively reduce its incidence and mortality rates. Disease physiopathology and malignant cell transformation is a complex process, but it is widely known that high‐risk HPV (hrHPV) infection is a necessary risk factor for cancer development. Mitochondria, cell organelles with important bioenergetic and biosynthetic functions, are important for cell energy production, cell growth, and apoptosis. Mitochondrial DNA is a structure that is particularly susceptible to quantitative (mtDNA copy number variation) and qualitative (sequence variations) alterations that are associated with various types of cancer. Novel biomarkers with diagnostic and prognostic value in cervical cancer can be evaluated to provide higher specificity and complement hrHPV molecular testing, which is the most recommended method for primary screening. In accordance with this, this review aimed to assess mitochondrial alterations associated with cervical cancer in clinical cervicovaginal samples, in order to unravel their possible role as specific diagnostic and prognostic biomarkers for cervical malignancy, and also to guide the understanding of their involvement in carcinogenesis, HPV infection, and disease progression.
Ginsenoside Rh4 alleviates idiopathic pulmonary fibrosis by enhancing the CXCL9–CXCR3 axis
Authors: Yao Lei , Qu Linlin , Deng Jianjun , Zhu Chenhui , Fu Rongzhan , Jiang Min , Fan Daidi 
Published: March 2024

AbstractIdiopathic pulmonary fibrosis (IPF), often likened to a “tumor‐like disease,” proves more lethal than several malignancies. Although prior studies have demonstrated the lung‐protective efficacy of ginsenosides, the precise mechanism underlying their alleviative effect on IPF remains elusive. In this study, we validated the efficacy of the ginsenoside Rh4 in alleviating IPF and delved into the underlying mechanisms. Our data showed that Rh4 intervention significantly reduced mortality and hydroxyproline (HYP) content in mice. It also alleviated the pathological process of IPF by ameliorating phenomena such as alveolar wall thickening induced by IPF. In addition, in vitro cellular experiments confirmed that ginsenoside Rh4 was effective in alleviating transforming growth factor‐β1‐induced IPF model. Further analysis showed that ginsenoside Rh4 significantly reduced collagen fiber production and deposition while inhibiting the coagulation cascade signaling pathway. In addition, ginsenoside Rh4 inhibited the epithelial‐mesenchymal transition(EMT) pathway by promoting the CXCR3‐CXCL9 axis, which ultimately alleviated IPF. In conclusion, our data strongly suggest that ginsenoside Rh4 has the potential to be an innovative prophylactic drug against IPF.
Lipase‐catalyzed interesterification of Sunite sheep tail fat and flaxseed oil provides a fat having a unique fatty acid content and favorable physicochemical and nutritional properties
Authors: Baoyindugurong Jin‐Hua , Hou Jia‐Le , Ren Ya‐Nan , Li Ya‐Wen , Heshuote Mailisi , Hugejiletu  , Ohara Naoki , Naito Yukiko , Tatematsu Kenjiro 
Published: March 2024

AbstractThe aim of this study is to combine flaxseed oil (FO), rich in α‐linolenic acid (ALA), with Sunite sheep tail fat (STF) through a lipase‐catalyzed transesterification reaction, in order to produce an edible oil with a fatty acid ratio suitable for human needs. Initially, the optimal conditions for esterification were determined using the Box–Behnken design, with the measurement criterion being the content of ALA at the sn‐2 position. The results indicated that the highest content of sn‐2 ALA was obtained under the conditions of using 6.8 wt% Lipozyme®RMIM as the catalyst, a reaction temperature of 57°C, a reaction time of 3.3 h, and a substrate mass ratio of 5.6:4.4 for STF and FO. This led to the rapid breaking and recombining of molecular bonds, resulting in the interesterified fat (IF) with the highest content of ALA at the sn‐2 position. Comparing STF and FO, IF exhibited excellent fatty acid composition and content. Furthermore, IF had a lower melting point and crystallization temperature compared to STF, and its solid fat content decreased with increasing temperature, completely melting at temperatures above 30°C. Thus, IF is a synthesized fat with excellent properties from both animal and vegetable sources.
Isolation and antimicrobial resistance patterns of Methicillin‐resistantStaphylococcus aureus from raw cow's milk in dairy farms of Wolaita Sodo Town, Southwest, Ethiopia
Authors: Tegegne Hailehizeb , Ejigu Eyoel , Woldegiorgis Dese , Mengistu Azeb 
Published: March 2024

AbstractStaphylococcus aureus is a pathogenic bacterium‐contaminating milk and milk products causing food poisoning primarily due to its enterotoxins. A cross‐sectional study was conducted from November 2021 to June 2022 in Wolaita Sodo Town, to detect Methicillin‐resistant Staphylococcus aureus (MRSA) in raw cow's milk and assess their resistance levels to different antimicrobials. Purposive sampling was used to select 34 dairy farms. Accordingly, 419 raw milk samples from the farm and collection centers were collected. Isolates of S. aureus showing resistance to Cefoxitin were classified as MRSA. From the total 419 samples, 22.19% (93/419) were contaminated with S. aureus in dairy cows. The prevalence of S. aureus in raw milk, bulk milk from the farm, and bulk tank milk from the collection centers was 16.9%, 2.1%, and 3.1%, respectively. The risk of S. aureus contamination in dairy farm owners and milkers who do not take food safety training was 5.303 times higher than the risk of S. aureus contamination in dairy farm owners and milkers who take food safety training. The risk of S. aureus contamination in dairy farms kept under poor management system was 7.34 times more than that of dairy farms kept under good management. The cefoxitin disk diffusion method was used to detect MRSA, 57.14% being resistant to Cefoxitin in total while approximately 87.5% were sensitive to Sulfamethoxazole‐trimethoprim and Gentamycin, while Erythromycin registered 75%, Ciprofloxacin 62.5%, Chloramphenicol 62.5%, and Tetracycline 25%. This study revealed that MRSA exhibited a notable multidrug resistance pattern, encompassing resistance to multiple drugs, with a prevalence of 75%. Significantly, the hands of milkers and the milking containers emerged as pivotal sources of contamination. This underscores the crucial importance of maintaining stringent hygienic practices during the milking process, with particular emphasis on thorough cleaning and decontamination of utensils.