bluuebunny/crossref_metadata_2025_split huggingface dataset:
Evaluating Phase Relations in Molten Oxides for Electrochemical Operating Windows for Selective Metal Reduction
Authors: Ford Kathryn , Newport Rebecca , Marshall Aaron , Watson Matthew , Bishop Catherine 
Published: June 2024

AbstractMolten oxide electrolysis is a promising pathway to decarbonize primary metal production. The oxide electrolyte is less hazardous and eco‐toxic than halides (molten salt electrolysis) and, with the use of renewably generated electricity and an inert anode, oxygen is produced as a by‐product instead of CO2. Building fundamental understanding of electrolytic operating windows requires starting with simple chemistries. Here we investigate a simplified binary oxide system as an electrolyte for titanium oxide reduction to metal. The TiO2−Na2O binary system forms a eutectic, reducing the liquidus temperature over a wide composition range. FactSage 8.1 predictions suggested Ti reduction would become favorable over Na reduction for compositions greater than 0.49 mole fraction TiO2. The prediction was validated by the detection of metallic Ti after electrolysis experiments. However, the reduction efficiency was too low (0.24±0.08 % at −0.1 V vs Ti reference electrode) for the TiO2−Na2O system to be a viable industrial electrolyte for Ti production. Scoping for other binary oxide systems was performed for electrolytic production of two critical metals, tantalum and neodymium. Based on TiO2−Na2O system's predicted behavior, candidate binary oxide systems were identified that contained congruently melting line compounds flanked by eutectic reactions from the ACerS‐NIST Phase Equilibria diagrams database.
Foamability of all‐green polylactide/rice straw pulp biocomposites through continuous extrusion process: Effects of pulping and reactive compatibilization
Authors: Abbasi Danial , Jafari Mahdis , Bahrami Pedram , Hemmati Farkhondeh , Mohammadi‐Roshandeh Jamshid 
Published: June 2024

AbstractIn the present work, the processability of poly(lactic acid) (PLA) in the extrusion foaming process was improved by using rice straw (RS) as an agricultural waste. In order to extrude a sustainable lightweight foam, the soda‐pulping and bleaching modification were performed on the RS particles, which resulted in the attainment of purified micron‐sized cellulosic fibre with higher aspect ratio. The addition of these fibres, with larger interfacial area between filler and matrix, to the PLA melt enhanced the foam void fraction and cell density more than one order of magnitude. The use of a reactive compatibilizer in the biocomposite showed further beneficial effects on the PLA foamability. The used reactive compatibilizer, with the ability of simultaneous reactions with the end groups of PLA macromolecules and hydroxyl groups of the lignocellulosic pulp, in the biocomposite noticeably improved the viscoelastic properties of melt and lengthened the macromolecule relaxation times. As a result, the biocomposite melt with higher melt strength was obtained, which kept the melt integrity during the bubble growth stage, hindered the cell coalescence, and retained a larger volume of gas inside the melt. Contrary to these influences, the compatibilization activity of this additive weakened the heterogeneous nucleation role of the cellulosic fibres. However, by choosing proper pulp loading, the extrusion of a lightweight biodegradable PLA‐based biocomposite foam can be feasible, which can be used in interior construction applications.
In Silico Prediction of ERRα Agonists Based on Combined Features and Stacking Ensemble Method
Authors: Xu Jiahao , Huang Zejun , Duan Hao , Li Weihua , Zhuang Jingyan , Xiong Le , Tang Yun , Liu Guixia 
Published: June 2024

AbstractEstrogen‐related receptor α (ERRα) is considered a very promising target for treating metabolic diseases such as type 2 diabetes. Development of a prediction model to quickly identify potential ERRα agonists can significantly reduce the time spent on virtual screening. In this study, 298 ERRα agonists and numerous nonagonists were collected from various sources to build a new dataset of ERRα agonists. Then a total of 90 models were built using a combination of different algorithms, molecular characterization methods, and data sampling techniques. The consensus model with optimal performance was also validated on the test set (AUC=0.876, BA=0.816) and external validation set (AUC=0.867, BA=0.777) based on five selected baseline models. Furthermore, the model's applicability domain and privileged substructures were examined, and the feature importance was analyzed using the SHAP method to help interpret the model. Based on the above, it's hoped that our publicly accessible data, models, codes, and analytical techniques will prove valuable in quick screening and rational designing more novel and potent ERRα agonists.
Revisiting Numerical Solutions of Weakly Bound Noble Gases’ Vibrational Energy Levels Modeled by the Improved Lennard‐Jones Potential
Authors: Bramastya Apriliyanto Yusuf , Lombardi Andrea , Mancini Luca , Pirani Fernando , Faginas‐Lago Noelia 
Published: June 2024

AbstractWe revisit the numerical solutions of vibrational eigenstates of weakly bound homonuclear and heteronuclear noble gas pairs by applying a Fortran program based on the Numerov method. The harmonic, Lennard‐Jones (LJ), Morse, Tang‐Toennies (TT), and Improved Lennard‐Jones (ILJ) potential models have been implemented to represent the potential energy curves (PECs). The obtained vibrational energies spectrum was tested on the experimental data and accurate ab initio calculations at CCSD(T)/CBS level. The vibrational eigenvalues and eigenfunctions can be reproduced accurately within the ILJ potential model. Moreover, considering the calculated lifetime of van der Waals (vdW) complexes, the implementation of ILJ rather than standard LJ potential model has a significant impact on the systems dynamics by providing more representative atomic trajectories when the function is incorporated in force fields for molecular dynamics (MD) simulations. Overall, the ILJ function is the best suited potential model for the representation of vibrational motions and the determination of vibrational energy levels of weakly bound systems, both at equilibrium and non‐equilibrium conditions.
Oxygen Vacancies Enrichment in Citric Acid‐Assisted Synthesis of Zirconia Supported Ni Catalyst for Highly Selective Hydrogenolysis of 5‐Hydroxymethylfurfural
Authors: Guo Dongwen , Wang Feng , Xu Qiong , Yin Dulin , Liu Xianxiang 
Published: June 2024

Abstract2, 5‐Dimethylfuran (DMF), which is a promising new‐generation liquid biofuel, has attracted widespread attention owing to the sustainability of biomass‐derived energy sources. In this study, a highly dispersed zirconia‐supported nickel catalyst (CA−Ni/ZrO2) was prepared via citric acid‐assisted wetness impregnation for the selective hydrogenolysis of 5‐hydroxymethylfurfural (HMF) to produce DMF. The characterization results confirmed the presence of Zr3+ species in the mesoporous CA−Ni/ZrO2 catalyst and the formation of oxygen vacancies during its preparation, which led to the formation of a large number of catalytically active sites for the adsorption and activation of the C=O/C−O groups. Under appropriate reaction parameters, an excellent DMF selectivity of 99.1 % and an HMF conversion of 98.4 % were achieved. A suitable kinetic model revealed that DMF was preferentially formed via the 2,5‐dihydroxymethylfuran intermediate route, although a 5‐methylfurfural route was also observed. Additionally, the interaction between Ni and ZrO2 significantly affected the stability of the catalyst. This study will provide guidelines for optimizing the catalytic conversion of furan derivatives over heterogeneous catalysts.
The Effect of Anti‐Procyclical Central Counterparty Margins On Trading
Authors: Bhanu Aniket 
Published: June 2024

ABSTRACTThe last decade has seen substantial research and debates on the procyclicality of Central Counterparty (CCP) margins, but these are limited to the sensitivity of margin models to market conditions. This paper establishes the effect of feedback loop between the sensitivity of margin models and trading behavior. It utilizes unique design and high‐frequency data from Indian markets to conduct an event study surrounding the revisions in the margin models to enhance their anti‐procyclicality (APC) characteristics. The analysis shows that current period volatility influences position exits in the subsequent period and vice‐versa. The analysis further shows that for the same price movement, position exits are lowered under stronger APC margin. The effect is weaker for participants having variation losses, where limiting losses may be an additional incentive to exit positions in addition to rise in initial margins. The findings support the argument that better APC characteristics of CCP margins can attenuate volatility.
Brain Tumor Segmentation Based on α‐Expansion Graph Cut
Authors: Soloh Roaa , Alabboud Hassan , Shahin Ahmad , Yassine Adnan , El Chakik Abdallah 
Published: June 2024

ABSTRACTIn recent years, there has been an increased interest in using image processing, computer vision, and machine learning in biological and medical imaging research. One area of this interest is the diagnosis of brain tumors, which is considered a difficult and time‐consuming task traditionally performed manually. In this study, we present a method for tumor detection from magnetic resonance images (MRI) using a well‐known graph‐based algorithm, the Boykov–Kolmogorov algorithm, and the α‐expansion method. This approach involves pre‐processing the MRIs, representing the image positions as nodes, and calculations of the weights between edges as differences in intensity. The problem is formulated as an energy minimization problem and is solved by finding the 0,1 score for the image. Post‐processing is also performed to enhance the overall segmentation. The proposed method is easy to implement and shows high accuracy, precision, and efficiency in the results. We believe that this approach will bring significant benefits to scientists and healthcare researchers in qualitative research and can be applied to various imaging modalities for future research.
HOXC6‐mediated transcriptional activation of ENO2 promotes oral squamous cell carcinoma progression through the Warburg effect
Authors: Feng Jing , Fang Jin 
Published: June 2024

AbstractOral squamous cell carcinoma (OSCC) requires an in‐depth exploration of its molecular mechanisms. The Warburg effect, along with the oncogenes enolase 2 (ENO2) and homeobox C6 (HOXC6), plays a central role in cancer. However, the specific interaction between ENO2 and HOXC6 in driving the Warburg effect and OSCC progression remains poorly understood. Through differential gene expression analysis in head and neck squamous cell carcinomas using Gene Expression Profiling Interactive Analysis, we identified upregulated ENO2 in OSCC. Silencing ENO2 in OSCC cells revealed its involvement in migration, invasion, and aerobic glycolysis of OSCC cells. Further exploration of ENO2's regulatory network identified HOXC6 as a potential transcriptional regulator. Subsequently, HOXC6 was silenced in OSCC cells, and expressions of ENO2 were assessed to validate its relationship with ENO2. Chromatin Immunoprecipitation and luciferase assays were utilized to investigate the direct transcriptional activation of ENO2 by HOXC6. A rescue assay co‐overexpressing ENO2 and silencing HOXC6 in OSCC cells affirmed HOXC6's role in ENO2‐associated glycolysis. High ENO2 expression in OSCC was validated through quantitative real‐time polymerase chain reaction, Western blot, and immunohistochemistry analyses, which correlated with poor patient survival. Functional assays demonstrated that ENO2 silencing inhibited glycolysis and attenuated the aggressiveness of OSCC cells. In vivo studies confirmed the oncogenic role of ENO2 in OSCC growth. Notably, HOXC6 exhibited a positive correlation with ENO2 expression in clinical samples. Mechanistically, HOXC6 was identified as a direct transcriptional activator of ENO2, orchestrating the Warburg effect in OSCC cells. This study reveals the intricate link between HOXC6‐mediated ENO2 transcriptional activation and the Warburg effect in OSCC, offering a potential therapeutic target for treating OSCC patients.
Exploring the influence of metal cations on individual hydrogen bonds in Watson–Crick guanine–cytosine DNA base pair: An interacting quantum atoms analysis
Authors: Pakzad F. , Eskandari K. 
Published: June 2024

AbstractThis study delves into the nature of individual hydrogen bonds and the relationship between metal cations and hydrogen bonding in the Watson–Crick guanine–cytosine (GC) base pair and its alkali and alkaline earth cation‐containing complexes (Mn+–GC). The findings reveal how metal cations affect the nature and strength of individual hydrogen bonds. The study employs interacting quantum atoms (IQA) analysis to comprehensively understand three individual hydrogen bonds within the GC base pair and its cationic derivatives. These analyses unveil the nature and strength of hydrogen bonds and serve as a valuable reference for exploring the impact of cations (and other factors) on each hydrogen bond. All the HD interactions (H is hydrogen and D is oxygen or nitrogen) in the GC base pair are primarily electrostatic in nature, with the charge transfer component playing a substantial role. Introducing a metal cation perturbs all HD interatomic interactions in the system, weakening the nearest hydrogen bond to the cation (indicated by a) and reinforcing the other (b and c) interactions. Notably, the interaction a, the strongest HD interaction in the GC base pair, becomes the weakest in the Mn+–GC complexes. A broader perspective on the stability of GC and Mn+–GC complexes is provided through interacting quantum fragments (IQF) analysis. This approach considers all pairwise interactions between fragments and intra‐fragment components, offering a complete view of the factors that stabilize and destabilize GC and Mn+–GC complexes. The IQF analysis underscores the importance of electron sharing, with the dominant contribution arising from the inter‐fragment exchange‐correlation term, in shaping and sustaining GC and Mn+–GC complexes. From this point of view, alkaline and alkaline earth cations have distinct effects, with alkaline cations generally weakening inter‐fragment interactions and alkaline earth cations strengthening them. In addition, IQA and IQF calculations demonstrate that the hydration of cations led to small changes in the hydrogen bonding network. Finally, the IQA interatomic energies associated with the hydrogen bonds and also inter‐fragment interaction energies provide robust indicators for characterizing hydrogen bonds and complex stability, showing a strong correlation with total interaction energies.
Gp93 inhibits unfolded protein response‐mediated c‐Jun N‐terminal kinase activation and cell invasion
Authors: Xu Meng , Wu Zhihan , Li Wenzhe , Xue Lei 
Published: June 2024

AbstractIn eukaryotes, Hsp90B1 serves as a vital chaperonin, facilitating the accurate folding of proteins. Interestingly, Hsp90B1 exhibits contrasting roles in the development of various types of cancers, although the underlying reasons for this duality remain enigmatic. Through the utilization of the Drosophila model, this study unveils the functional significance of Gp93, the Drosophila ortholog of Hsp90B1, which hitherto had limited reported developmental functions. Employing the Drosophila cell invasion model, we elucidated the pivotal role of Gp93 in regulating cell invasion and modulating c‐Jun N‐terminal kinase (JNK) activation. Furthermore, our investigation highlights the involvement of the unfolded protein response‐associated IRE1/XBP1 pathway in governing Gp93 depletion‐induced, JNK‐dependent cell invasion. Collectively, these findings not only uncover a novel molecular function of Gp93 in Drosophila, but also underscore a significant consideration pertaining to the testing of Hsp90B1 inhibitors in cancer therapy.
Anatomy and micromorphology of Tilia species from Turkey and its taxonomic implication
Authors: Strelnikov Beste Gökhan , Gürdal Bahar 
Published: June 2024

AbstractThe genus Tilia L. belongs to Malvaceae and it is represented by four species in Turkey. These are T. cordata, T. platyphyllos, T. rubra subsp. caucasica, and T. tomentosa. Tilia species have medicinal importance, especially to treat colds, flu, and coughs, and are also used as sedatives. Inflorescence with bract is recorded in the pharmacopeia as used parts. This study aimed to investigate the differences in leaf and bract characteristics in distinguishing Tilia species. Leaves and bracts were examined anatomically and micromorphologically under light and scanning electron microscopes (LM and SEM). There is no comparative anatomical and micromorphological study of Tilia species from Turkey. Microscopic examination allows for the observation of stomata types, trichomes, and other anatomical structures. These features can vary among species and can aid in differentiation. Features of bract that is medicinally used part were evaluated to find efficient diagnostic characters. The leaves also possess distinct characteristics, and leaf morphology is already used in the identification key in Flora. The emphasis is on identifying the species of medically used drugs. A diagnostic key was created using LM and SEM based on bract features to differentiate taxa for the first time.Research Highlights
Leaf and bract anatomy of Tilia taxa was studied via LM and SEM.
The raw plant material is inflorescence with bract so identification by bract is important for species adulteration.
An diagnostic key based on bract features was created for the first time.
Adjuvant imatinib in high‐risk resected gastrointestinal stromal tumors: Merely delaying the inevitable?
Authors: Sutton Thomas L. , Billingsley Kevin G. , Johnson Alicia J. , Corless Christopher L. , Blanke Charles D. , Heinrich Michael C. , Mayo Skye C. 
Published: June 2024

AbstractIntroductionPatients with high‐risk resected gastrointestinal stromal tumors (GIST) receiving adjuvant imatinib have improved recurrence‐free survival (RFS), however whether a complete cytocidal effect exists is unknown. We investigated this using a normalized recurrence timeline measured from end of oncologic treatment (EOOT), defined as the later of resection or end of adjuvant therapy.MethodsWe reviewed patients with resected high‐risk GIST at our cancer center from 2003 to 2018. RFS (measured from resection and EOOT), overall survival (OS), and time to imatinib resistance (TTIR) were analyzed using Kaplan‐Meier analysis and multivariable Cox proportional hazards modeling. The performance of the Memorial Sloan Kettering (MSK) GIST nomogram was assessed.ResultsWe identified 86 patients with high‐risk GIST with a median 106 months of postsurgical follow‐up. One‐third (n = 29; 34%) did not receive adjuvant imatinib, while 57 (66%) did for a median of 3 years. The MSK nomogram‐predicted 5‐year RFS for patients receiving adjuvant imatinib was similar to those who did not (29% vs. 31%, p = 0.64). When RFS was measured from EOOT, the MSK‐predicted RFS was independently associated with EOOT RFS (hazard ratio 0.22, p = 0.02), while adjuvant imatinib receipt and duration were not. Neither receipt nor duration of adjuvant imatinib were associated with TTIR or OS (all p > 0.05).ConclusionsTreatment with adjuvant imatinib delays, but does not clearly impact ultimate recurrence, TTIR, or OS, suggesting many patients with high‐risk GIST may receive adjuvant imatinib unnecessarily. Additional studies are needed to establish the benefit of adjuvant therapy versus initiating therapy at first radiographic recurrence.
Latrophilin‐3 as a downstream effector of the androgen receptor induces urothelial tumorigenesis
Authors: Goto Takuro , Yasui Masato , Teramoto Yuki , Nagata Yujiro , Mizushima Taichi , Miyamoto Hiroshi 
Published: June 2024

AbstractEmerging evidence indicates that androgen receptor (AR) signaling plays a critical role in the pathogenesis of male‐dominant urothelial cancer. Meanwhile, latrophilins (LPHNs), a group of the G‐protein‐coupled receptor to which a spider venom latrotoxin is known to bind, remain largely uncharacterized in neoplastic diseases. The present study aimed to determine the functional role of LPHN3 (encoded by the ADGRL3 gene), in association with AR signaling, in urothelial tumorigenesis. In human normal urothelial SVHUC cells, AR overexpression and androgen treatment considerably increased the expression levels of ADGRL3/LPHN3, while chromatin immunoprecipitation assay revealed the binding of AR to the promoter region of ADGRL3. In SVHUC or SVHUC‐AR cells with exposure to a chemical carcinogen 3‐methylcholanthrene, LPHN3 activation via ligand (e.g., α‐latrotoxin, FLRT3) treatment during the process of the neoplastic/malignant transformation or LPHN3 knockdown via shRNA virus infection induced or reduced, respectively, the oncogenic activity. In N‐butyl‐N‐(4‐hydroxybutyl)nitrosamine‐treated female mice, α‐latrotoxin or FLRT3 injection accelerated the development of bladder tumors. Immunohistochemistry in surgical specimens further showed the significantly elevated expression of LPHN3 in non‐muscle‐invasive bladder tumors, compared with adjacent normal urothelial tissues, which was associated with a marginally (p = 0.051) higher risk of disease recurrence after transurethral resection. In addition, positivity of LPHN3 and AR in these tumors was strongly correlated. These findings indicate that LPHN3 functions as a downstream effector of AR and promotes urothelial tumorigenesis.
Impact of concentration and aging time of pea starch‐based polymeric solutions on the fabrication of electrospun nanofibers
Authors: da Cruz Elder Pacheco , dos Santos Felipe Nardo , de Souza Jaqueline Ferreira , de Souza Estefania Júlia Dierings , Fonseca Laura Martins , Fajardo André Ricardo , da Zavareze Elessandra Rosa , Dias Alvaro Renato Guerra 
Published: June 2024

AbstractPolymer concentration and aging time of polymeric solutions are crucial factors that can influence their viscosity, playing an essential role in the fabrication of electrospun nanofibers. Based on this, herein we evaluated the impact of aging time (24 and 48 h) and pea starch concentration (10%, 20%, and 30%, wt/vol) on the polymeric solutions to produce electrospun nanofibers. Solutions were evaluated by rheology, electrical conductivity, and degree of substitution. The nanofibers were analyzed by morphology, size distribution, chemical nature, and thermal properties. The degree of substitution of starches varied from 1.17 to 1.56. Overall, electrical conductivity decreased with increasing starch concentration and aging time of the polymeric solutions. The use of 10% starch displayed a transition from capsules to fibers, while 20% and 30% starch were able to manufacture homogenous, cylindrical, and random nanofibers with diameters varying from 89 to 373 nm. A significant impact of viscosity was not observed; on the other hand, aging time increased the average diameter of nanofibers. Besides, the fabricated nanofibers showed a lower decomposition temperature than raw starch. The fabricated nanofibers have great potential as wall materials for the encapsulation of different compounds and applications in the biomedical and food sectors.