bluuebunny/crossref_metadata_2025_split huggingface dataset:
Establishment and evaluation of nomogram for predicting acute respiratory distress syndrome in meconium‐stained amniotic fluid neonates
Authors: Shen Leilei , Wan Shaoyou , Sun Xiaodong , Zheng Ruixue , Chen Sheng 
Published: November 2024

AbstractObjectiveTo delineate risk factors and develop a predictive nomogram for acute respiratory distress syndrome (ARDS) in neonates exposed to meconium‐stained amniotic fluid (MSAF).MethodsWe conducted a comprehensive retrospective analysis of neonates with MSAF, classifying them into ARDS and non‐ARDS groups based on the onset of ARDS within the first week after birth. Clinical and laboratory data are collected to screen the risk factors for ARDS in MSAF neonates, multivariate logistic regression was performed to identify independent predictors and establish a nomogram to predict the occurrence of neonatal ARDS.ResultsWe recognized five variables as independent risk factors for ARDS with MSAF neonates via logistic regression analysis, consisting of 1‐min Apgar score (Apgar 1 min), white blood cell (WBC), platelet (PLT), red cell distribution width (RDW) and serum calcium (Ca). These predictors were integrated into a nomogram designed to estimate the individual risk of ARDS development in neonates. The predictive model achieved a C‐index of 0.942 (95% CI: 0.915‐0.970), indicating high predictive accuracy. Additionally, the nomogram was internally validated, demonstrating excellent calibration and practical utility for clinical decision‐making.ConclusionsThe validated nomogram, based on five pivotal factors, provides clinicians with a reliable tool for early identification and management of ARDS in MSAF neonates, potentially improving outcomes by facilitating timely and appropriate therapeutic interventions.
Case Report: Alpha‐Gal Diagnosis in an Adolescent With Cystic Fibrosis
Authors: Coyne Sean , Condren Michelle 
Published: November 2024

ABSTRACTA 17‐year‐old female with cystic fibrosis was diagnosed with alpha‐gal syndrome after 6 months of progressively worsening abdominal pain. Alpha‐gal is an acquired allergy to mammalian products that can impact what individuals are able to consume. This syndrome may impact an individual's ability to take medications that are animal derived or contain animal derived excipients. Through dietary removal of mammalian products, she was able to see a reduction in gastrointestinal symptoms. With the success of dietary modifications and modification of her allergy medication formulation, maintenance medication changes did not need to be made. This allowed her to continue her pre‐established medication treatment plan (including exogenous pancreatic enzymes). This case highlights potential complexities in medication management of alpha‐gal syndrome in an adolescent with cystic fibrosis.
Using Short Molecular Dynamics Simulations to Determine the Important Features of Interactions in Antibody–Protein Complexes
Authors: Richard A. Clay , Pantazes Robert J. 
Published: November 2024

ABSTRACTThe last few years have seen the rapid proliferation of machine learning methods to design binding proteins. Although these methods have shown large increases in experimental success rates compared to prior approaches, the majority of their predictions fail when they are experimentally tested. It is evident that computational methods still struggle to distinguish the features of real protein binding interfaces from false predictions. Short molecular dynamics simulations of 20 antibody–protein complexes were conducted to identify features of interactions that should occur in binding interfaces. Intermolecular salt bridges, hydrogen bonds, and hydrophobic interactions were evaluated for their persistences, energies, and stabilities during the simulations. It was found that only the hydrogen bonds where both residues are stabilized in the bound complex are expected to persist and meaningfully contribute to binding between the proteins. In contrast, stabilization was not a requirement for salt bridges and hydrophobic interactions to persist. Still, interactions where both residues are stabilized in the bound complex persist significantly longer and have significantly stronger energies than other interactions. Two hundred and twenty real antibody–protein complexes and 8194 decoy complexes were used to train and test a random forest classifier using the features of expected persistent interactions identified in this study and the macromolecular features of interaction energy (IE), buried surface area (BSA), IE/BSA, and shape complementarity. It was compared to a classifier trained only on the expected persistent interaction features and another trained only on the macromolecular features. Inclusion of the expected persistent interaction features reduced the false positive rate of the classifier by two‐ to five‐fold across a range of true positive classification rates.
Enhancing Student Comprehension of Glucose Metabolism Visualization Through Virtual Simulation Platform: An Educational Approach
Authors: Ge Luna , Feng Tingting , Cao Shuo , Yin Hang , Zhang Yuang , Pan Jihong , Chen Wei , Cheng Kai , Wang Lin 
Published: November 2024

ABSTRACTWith the rapid progression of biotechnology, the significance translational research on glycolysis in molecular pharmacology has become increasingly evident. To deepen students' understanding of glycolytic processes and facilitate their comprehension of drug action mechanisms, we have developed a visual virtual simulation platform dedicated glycolysis. The educational approach commenced with theoretical lectures on glycolysis, followed by practical laboratory sessions where students measured glycolysis‐related parameters such as hexokinase, pyruvate kinase, and lactate. Students then engaged with the virtual simulation training platform to explore glycolytic stress tests and positron emission tomography/computed tomography (PET/CT) imaging, with their progress tracked through an assessment mode. The study involved 67 s‐year undergraduate students majoring in biomedical sciences, all of whom had received instruction in glucose metabolism theories and completed the associated questionnaires. The results showed that the students gained a deeper understanding of glycolysis and the clinical application of PET/CT imaging in the context of glycolysis. The majority also agreed that the integration of scientific and clinical cases in teaching is beneficial and that the project sparked their interest in scientific research. These findings align with existing literature that emphasizes the importance of innovative educational tools in enhancing student engagement and understanding of the underlying theories of the curriculum. This project designed an innovative glycolytic metabolism teaching system encompassing the monitoring of traditional glycolytic indicators, glycolytic stress tests, and PET/CT imaging based on glycolysis. The visual virtual simulation platform for glycolysis can serve as an innovative educational tool in the molecular pharmacology curriculum or other courses involving glycolysis, assisting students in deeply understanding the molecular mechanisms of glycolysis and its significance in disease and drug action.
Sulfone derivatives containing an oxazole moiety as potential antibacterial agents: design, synthesis, antibacterial activity, and mechanism
Authors: Zhang Yong , Zhu Mei , Zhu Zongnan , Zou Yue , Liu Xing , Chen Jixiang 
Published: November 2024

AbstractBACKGROUNDBacterial diseases in plants pose a serious threat to crop production, leading to substantial food loss every year. Prolonged and repeated use of a single antibacterial agent can promote resistance in pathogenic bacteria. Therefore, there is an urgent need to develop efficient antibacterial agents for the treatment of bacterial diseases.RESULTSSulfone derivatives containing an oxazole moiety were designed and synthesized. Subsequently, their biological activities were evaluated. The half‐maximal effective concentration (EC50) value of compound F10 against Xanthomonas oryzae pv. oryzicola (Xoc) was 1.1 mg/L, which was higher than those of commercial antibacterial agents, thiodiazole‐copper (91.5 mg/L) and bismerthiazol (76.0 mg/L). The curative and protective effects of compound F10 against bacterial leaf streak in rice were 43.8% and 48.4%, respectively, at 200 mg/L, which were significantly superior to those of thiodiazole‐copper (25.0% and 25.8%, respectively) and bismerthiazol (31.3% and 38.7%, respectively). Compound F10 inhibits Xoc by increasing the permeability of the cell membrane, inhibiting the production of extracellular polysaccharides, and affecting flagellar movement on the cell membrane. In addition, F10 reduces the pathogenicity of pathogenic bacteria, induces the accumulation of reactive oxygen species (ROS) in pathogenic bacteria, and produces adverse reactions. Compound F10 weakens bacterial pathogenicity by affecting the signal transduction of plant hormones, programmed cell death, and enhancing the ability to resist infection through the autoimmune response of rice.CONCLUSIONTherefore, compound F10 can be used as a potential antibacterial agent in future applications. © 2024 Society of Chemical Industry.
Advantage of Non‐Gaussian Operations in Phase Estimation via Mach–Zehnder Interferometer
Authors: Verma Manali , Kumar Chandan , Mishra Karunesh K. , Panigrahi Prasanta K. 
Published: November 2024

AbstractThis study investigates the benefits of probabilistic non‐Gaussian operations in phase estimation using difference‐intensity and parity detection‐based Mach–Zehnder interferometers (MZI). An experimentally implementable model is considered to perform three different non‐Gaussian operations, namely photon subtraction (PS), photon addition (PA), and photon catalysis (PC) on a single‐mode squeezed vacuum (SSV) state. The findings reveal that all non‐Gaussian operations except one PC operation provide an advantage in either of the measurement schemes. This result is further supported by the analysis of the quantum Cramér–Rao bound. When accounting for the success probability of non‐Gaussian operations, two‐PC and four‐PA emerges as the most optimal operations in difference‐intensity and parity detection‐based MZI, respectively. Additionally, the corresponding squeezing and transmissivity parameters that yields the best performance are identified, making the study relevant for experimentalists. Furthermore, a general expression for the moment‐generating function is derived, which is useful in exploring other detection schemes such as homodyne detection and quadratic homodyne detection.
Generation of Tunable Three‐Photon Entanglement in Cubic Nonlinear Coupled Waveguides
Authors: Bacaoco Miguel Y. , Galettis Max J. , Huang James , Ilin Denis , Solntsev Alexander S. 
Published: November 2024

AbstractThe generation of three‐photon states with spatial entanglement in cubic nonlinear coupled waveguides is theoretically investigated using third‐order spontaneous parametric down‐conversion and quantum walks. This approach involves independently pumping two coupled waveguides to generate a path‐encoded three‐photon Greenberger–Horne–Zeilinger (GHZ) state, which then evolves with complex spatial dynamics governed by coupling coefficients and phase mismatch. By appropriate parameter tuning, the generation of robust heralded Bell states is demonstrated, uniform states, and GHZ‐like states at the chip output. This work demonstrates an integrated source of three‐photon spatial entanglement on a simple chip, offering additional reconfigurability for advanced multiphoton quantum applications.
Novel Cephalosporins Against the Main Protease of SARS CoV (Mpro O, MproWT): Molecular Docking and DFT Study
Authors: Mubarik Adeel , Khan Muhammad Asim , Mutahir Sadaf , Almehizia Abdulrahman A. , Ju Xue‐Hai 
Published: November 2024

AbstractOur study predicts potential inhibitors targeting nucleophilic catalytic dyed residues H41 and C145 of Mpro WT and Mpro omicron (Mpro O) following drug designing method protocols. Docking studies were used to find potent and efficient inhibitors that can compete with ATP for binding to a particular target protein location. Both proteins' structures were docked against library of cephalosporin derivatives, that is, Mpro WT and Mpro omicron are predicted with binding energy (ΔG bind‐PB) in range −11.501 to −14.8396 kcal/mol. It has been discovered that several kinds of residues, particularly His41, Cys145, Gly143, Gln189, His132, and Gln109, are necessary for the continual existence of inhibitors in the active pocket. DFT studies were also carried out to calculate optimized geometries, energies of HOMO–LUMO, MEP, and global chemical reactivity descriptors were obtained. In addition, the 1H‐NMR chemical shift of compounds was calculated using the GIAO method; the shifts of the molecules are in good agreement with the experimental value. In this series, compound 3N has the lowest ∆E value (3.31 eV) and compound 3C has the highest ∆E value (3.66 eV) showing them the most and the least reactive, respectively. According to this research, these ligands appear to have a bright future as SARS‐CoV‐2 treatment drugs.
Synthesis of Co3O4 Nanoparticles Using Ananas Comosus Peel Extract for Cr6+ Ion Adsorption and Antibacterial Applications
Authors: Shumete Mikyas Kassaw , Tufa Lemma Teshome , Sabir Fedlu Kedir , Murthy H.C. Ananda , Bekele Eneyew Tilahun , Gonfa Bedasa Abdisa 
Published: November 2024

AbstractWater contamination, caused by both point and nonpoint sources, alongside the prevalence of diseases caused by bacteria, represents a significant global challenge. In this work, cobalt oxide nanoparticles (Co3O4 NPs) were synthesized using various volume ratios such as 1:1, 1:2, and 2:1 of cobalt nitrate hexahydrate as salt precursor solution and Ananas comosus peel extract. The synthesized NPs were used as a high surface area nanoadsorbent for removal of Cr6+ from aqueous solution and antibacterial activity against drug‐resistant bacterial strains applications. The TGA–DTA analysis confirms that Co3O4 NPs were thermally stable above 500 °C. The calculated average sizes were found to be 12.58, 13.40, and 22.05 nm for the 1:1, 1:2, and 2:1 ratios, respectively. The SEM–EDS analysis with TEM–HRTEM and SAED validated that Co3O4 NPs were spherical‐shaped without impurities. The band gap energy and the specific surface area of the 1:1, 1:2, and 2:1 Co3O4 NPs were calculated as 3.33, 2.95, and 2.70 eV and 24.7, 23.7, and 22.5 m2/g, respectively. Functional group analysis confirms the presence of numerous secondary metabolites within the peel extract. Cyclic voltammetry coupled with EIS proves the enhanced electrochemical properties of synthesized Co3O4. The Co3O4 (1:1) NPs exhibited higher adsorption efficiency (95%) toward Cr6+ removal and were found to be fit with pseudo‐second‐order kinetics and also with both the Langmuir and Freundlich adsorption isotherm. The maximum (13 mm) zone of inhibition was achieved against Staphylococcus aureus and Streptococcus pyogenes by Co3O4 (1:2) NPs.
A Study on the Novel Use of Metal‐organic Frameworks (MOFs) as a Nanocomposite of MIL‐88A(Fe) for the Photocatalytic Degradation of Azo Dyes From Aqueous Solutions: Synthesis and Characterization
Authors: Zadeh Maryam Khorami , Moradi Omid , Arab‐Salmanabadi Samira 
Published: November 2024

AbstractIn this research, a new metal‐organic framework (MOF) nanocomposite was synthesized using the hydrothermal method. The main objective is to create a photocatalytic nanocomposite based on Materials Institute Lavoisier (MIL) for degrading Direct Red 23 (DR23) and Direct Red 28 (DR28) dyes using visible LED light. This catalyst was reported as MIL‐88A(Fe). The study also examined the impact of various operating variables, such as initial dye concentration, catalyst dosage, and solution pH, on the performance of the synthesized materials. Results showed that pollutant degradation increased with higher catalyst dosages but decreased with increasing initial pollutant concentrations. One of the main objectives is to enhance the photocatalytic efficiency of MIL‐88A(Fe) for the degradation of azo dyes. This will simplify and optimize the synthesis conditions, as well as improve the understanding of the degradation mechanisms, stability evaluation, and reusability. The characteristics of the synthesized photocatalysts were analyzed using XRD, SEM, EDX, FT‐IR, and Raman techniques. XRD, SEM, and FT‐IR analyses confirmed the successful synthesis of the MIL‐88A(Fe) nanocomposite. The degradation of DR23 and DR28 dyes on the catalysts followed first‐order kinetics, supported by appropriate rate models. The data suggested that MIL‐88A(Fe) could effectively serve as a photocatalyst for pollutant degradation.
Single‐Crystal Perovskite for Solar Cell Applications
Authors: Li Chao , Chen Cong 
Published: November 2024

AbstractThe advent of organic–inorganic hybrid metal halide perovskites has revolutionized photovoltaics, with polycrystalline thin films reaching over 26% efficiency and single‐crystal perovskite solar cells (IC‐PSCs) demonstrating ≈24%. However, research on single‐crystal perovskites remains limited, leaving a crucial gap in optimizing solar energy conversion. Unlike polycrystalline films, which suffer from high defect densities and instability, single‐crystal perovskites offer minimal defects, extended carrier lifetimes, and longer diffusion lengths, making them ideal for high‐performance optoelectronics and essential for understanding perovskite material behavior. This review explores the advancements and potential of IC‐PSCs, focusing on their superior efficiency, stability, and role in overcoming the limitations of polycrystalline counterparts. It covers device architecture, material composition, preparation methodologies, and recent breakthroughs, emphasizing the importance of further research to propel IC‐PSCs toward commercial viability and future dominance in photovoltaic technology.
Optimizing seismic performance in RC short‐leg shear walls: Numerical simulations of concealed bracing configurations and materials
Authors: Xiao Liangli , Zhu Liyuan , Jiang Sijie , Xu Chengxiang 
Published: November 2024

AbstractA finite element model was established in this study based on a low cyclic reversed loading test conducted on three different concealed bracing materials. A multivariate analysis of the seismic performance factors of two walls configured with different concealed bracing materials was conducted. The results indicated that the envelope curve of shear wall was more symmetrical in two directions when the layout form of concealed bracing was X‐shaped strut. Additionally, the seismic performance of concealed bracing shear walls was found to gradually decline as the angle of the concealed bracing decreased. The seismic performance of both types of shear walls improved to a lesser extent as the concealed bracing reinforcement rate increased. Comparatively, the concealed bracing shear walls reinforced with shape memory alloy bars exhibited greater energy absorption capacity and superior seismic performance compared to conventional reinforcement concealed bracing shear walls.
Coacervate‐Droplet Cased Synthetic Cells Regulated By Activated Carboxylic Acids (ACAs)
Authors: Valentini Matteo , Di Stefano Stefano , Boekhoven Job 
Published: November 2024

AbstractRegulating the formation and dissolution of active complex coacervate droplets with chemical reactions offers a powerful synthetic cell model. Such active droplets are also helpful in understanding the non‐equilibrium nature of membrane‐less organelles. Like many membrane‐less organelles, these droplets rely on high‐chemical potential reagents, like ATP, to maintain their transient nature. This study explores Activated Carboxylic Acids (ACAs) as a high‐chemical potential fuel to modulate the lifetime of peptide‐based coacervates through transient pH changes. We demonstrate that nitroacetic acid, a commonly used ACA, can effectively induce the formation and dissolution of coacervates by transiently altering the solution′s pH. The system, comprising the zwitterionic peptide Ac‐FRGRGD‐OH and polyanions, forms coacervates upon protonation at low pH and dissolves as the pH returns to neutral. Our findings indicate that the lifetime of these synthetic cells can be fine‐tuned by varying the amount of ACA added, and the system can be refueled multiple times without significant interference from by‐products. This ACA‐driven reaction cycle is versatile, accommodating various coacervate compositions and enabling the uptake of diverse compounds, making it a valuable model for compartmentalization. The study underscores the potential of ACA‐fueled coacervates as a platform for investigating biomolecular condensates and developing synthetic life systems.
Bio‐Fabricated TiO2 Nanoparticles: A Comprehensive Insight Into Its Antimicrobial, Anticancer, and Environmental Applications
Authors: Saisruthi Vasamsetti , Kumar Jagadeesan Aravind , Rosana Nalzala Thomas Mary , Joseph Kanniyambatti Lourdusamy Vincent , Rubavathy Sukirtharaj Jaanaa 
Published: November 2024

ABSTRACTThe increasing emphasis on environmental sustainability and the need for eco‐friendly solutions has intensified interest in bio‐fabricated titanium dioxide (TiO2) nanoparticles due to their unique properties and versatile applications. This review provides a comprehensive insight into the synthesis of TiO2 nanoparticles using various biological sources, including plants and microorganisms, highlighting the advantages of green synthesis methods over conventional techniques. The antimicrobial activity of bio‐fabricated TiO2 nanoparticles against a range of pathogens, including Escherichia coli, Bacillus subtilis, opportunistic species of Staphylococcus, Teschovirus A, Trichoderma, Candida albicans has been examined and scripted in various research papers, along with the underlying mechanisms that contribute to their efficacy. Additionally, the potential of TiO2 nanoparticles in cancer therapy is explored, focusing on their ability to induce apoptosis in cancer cells and their applications in photodynamic therapy. Furthermore, the discussion on the environmental applications of TiO2 nanoparticles, including their role in wastewater treatment, air purification, and as photocatalysts for the degradation of organic pollutants, in agriculture, energy production, electronic sensing emphasized its importance in maintaining environmental sustainability. By elucidating the multifaceted roles of bio‐fabricated TiO2 nanoparticles, this study underscores their potential as a promising alternative in healthcare and environmental management, paving the way for future research and applications in nanotechnology.