bluuebunny/crossref_metadata_2025 huggingface dataset:
Diverse reactivity of maleimides in polymer science and beyond
Authors: Kirkpatrick Bruce E , Anseth Kristi S , Hebner Tayler S
Published: November 2024

Maleimides are remarkably versatile functional groups, capable of participating in homo‐ and copolymerizations, Diels–Alder and (photo)cycloadditions, Michael additions, and other reactions. Their reactivity has afforded materials ranging from polyimides with high upper service temperatures to hydrogels for regenerative medicine applications. Moreover, maleimides have proven to be an enabling chemistry for pharmaceutical development and bioconjugation via straightforward modification of cysteine residues. To exert spatiotemporal control over reactions with maleimides, multiple approaches have been developed to photocage nucleophiles, dienes, and dipoles. Additionally, further substitution of the maleimide alkene (e.g. monohalo‐, dihalo‐, thio‐, amino‐ and methyl‐maleimides, among other substituents) confers tunable reactivity and dynamicity, as well as responsive mechanical and optical properties. In this mini‐review, we highlight the diverse functionality of maleimides, underscoring their notable impact in polymer science. This moiety and related heterocycles will play an important role in future innovations in chemistry, biomedical, and materials research. © 2024 The Author(s). Polymer International published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Rapid Synthesis of Self‐Healing, pH‐Responsive IA‐Based Hydrogels via Frontal Polymerization
Authors: Irfan Muhammad , Zhai Jiang , Li Qing , Chen Su , Li Guo‐Xing , Xiao Ji Jun
Published: November 2024

Self‐healing polymeric gels have emerged as a promising class of materials due to their ability to repair damage autonomously, offering significant advantages for various applications. Nevertheless, a major hurdle to their widespread practical use lies in their often‐compromised mechanical strength and long reaction time. Herein, we present the synthesis of a new type of self‐healing hydrogels using poly(itaconic acid‐co‐hydroxypropyl alcohol‐co‐acrylic acid), also known as poly(IA‐co‐HPA‐co‐AAc), by a frontal polymerization (FP) method. The rapid reaction rate of FP facilitates the swift and energy‐efficient synthesis of the hydrogels within 10 min, eliminating the need for prolonged reaction times. Additionally, the results revealed that the synthesized hydrogels exhibited pH‐dependent responsiveness, robust mechanical integrity, and autonomous self‐healing capabilities, obviating the requirement for external stimuli. The exceptional self‐healing properties can be attributed to the extensive hydrogen bonding network between the polymer chains, enabling them to recover up to 80% of their original mechanical strength. Rheological analysis confirmed the presence of a robust and stable gel network, evidenced by high storage modulus (G′) values across the entire frequency and strain sweep tests. This research addresses a significant knowledge gap in IA‐based hydrogels by introducing a rapid, optimized method for constructing self‐healing materials through hydrogen bonding interactions.
Informing pregnancy dose via target‐mediated drug disposition modeling and simulations for a recombinant human monoclonal antibody
Authors: Moc Willeford Courtney , Shetty Krithika , Sheridan Douglas , Engler Frank
Published: November 2024

RLYB212 is a human monoclonal anti‐human platelet antigen (HPA)‐1a immunoglobulin gamma 1 in clinical development as a subcutaneous injection for the prevention of maternal alloimmunization to fetal HPA‐1a leading to fetal and neonatal alloimmune thrombocytopenia (FNAIT). This analysis developed a target‐mediated drug disposition (TMDD) model to simultaneously characterize RLYB212 pharmacokinetics (PK) and HPA‐1a‐positive platelet dynamics in HPA‐1b/b (HPA‐1a‐negative) volunteers. The model was then used to perform simulations to inform a dosing regimen in a phase II clinical study in pregnant women, where simulations accounted for physiological changes throughout pregnancy. Allometric scaling (0.75) for clearance and intercompartment transfer rate and volume (1) was included in the base model to account for variations in body weight. A 0.06 mg RLYB212 dose with a loading dose of 0.12 mg was identified as the optimal dosing regimen of RLYB212, which maintained exposures below the target upper boundary of ~10 ng/mL throughout pregnancy. This work presents an application of the TMDD model that advances the quantitative clinical pharmacology toolkit to understand monoclonal antibody PK in pregnancy.
Pharmacokinetic/pharmacodynamic analysis of geographic atrophy lesion area in patients receiving pegcetacoplan treatment or sham
Authors: Crass Ryan L. , Prem Komal , Gaudreault Francois , Lusk Elizabeth , Ribeiro Ramiro , Chapel Sunny , Baumal Caroline R.
Published: November 2024

Pegcetacoplan is a complement C3/C3b inhibitor indicated for the treatment of geographic atrophy (GA). A population pharmacokinetic (PK)/pharmacodynamic (PD) analysis of pegcetacoplan used GA lesion area measurements from three clinical studies to determine the effect of pegcetacoplan exposure on GA progression. A base disease progression model was developed using data from sham‐treated eyes and untreated fellow eyes, followed by treatment effect assessment in dose–response and PK/PD models. In total, 1501 patients from FILLY (NCT02503332), OAKS (NCT03525613), and DERBY (NCT03525600) received intravitreal pegcetacoplan 15 mg monthly or every other month (EOM) or sham treatment monthly or EOM and were included in the population analysis of lesion area. Disease progression over time was adequately described as linear‐with‐time over the 24‐month maximal study duration. Disease‐specific covariates associated with slower lesion growth were unilateral, unifocal, and subfoveal GA lesions and >20 intermediate or large drusen groups (≥63 μm) at baseline. The dose–response model estimated 0.80‐fold (95% CI: 0.75, 0.84) and 0.83‐fold (95% CI: 0.78, 0.87) reductions in GA lesion growth rate with pegcetacoplan monthly and EOM, respectively, versus sham. A relationship between vitreous humor concentration and GA lesion growth rate was quantified as 2.6% per unit of log‐transformed vitreous pegcetacoplan concentration in the PK/PD model. PK/PD predictions of treatment effect based on exposure (pegcetacoplan monthly: 0.80 [90% CI: 0.77, 0.84]; pegcetacoplan EOM: 0.83 [90% CI: 0.80, 0.86]) were consistent with predictions based on dose response. These results support the benefit of pegcetacoplan administered monthly or EOM in slowing GA lesion growth.
Concentration–QT modeling demonstrates that the selective mineralocorticoid receptor modulator, balcinrenone (AZD9977), does not prolong QT interval
Authors: Sundell Jesper , Rekic Dinko , Melin Johanna , Johansson Susanne , Ebrahimi Ahmad , Dota Corina , Parkinson Joanna
Published: November 2024

Balcinrenone (AZD9977) is a selective mineralocorticoid receptor modulator in development in combination with dapagliflozin for treatment of heart failure with impaired kidney function and chronic kidney disease. A prespecified concentration–QT analysis was performed based on data from a phase I single ascending dose study prospectively designed as a thorough QT study substitute. Oral single doses of balcinrenone of 5–800 mg, plus fractionated doses of 800 and 1200 mg, were evaluated in 62 healthy male participants. Time‐matched 12‐lead digital electrocardiogram and plasma concentrations were measured pre‐dose and up to 48 h postdose in the participants. Analysis was performed using a linear mixed‐effect model, where baseline‐adjusted Fridericia‐corrected QT interval (ΔQTcF) was a dependent variable and time‐matched balcinrenone concentration an independent variable. The model fit was deemed adequate by evaluation of goodness‐of‐fit plots, and the slope of the concentration–ΔQTcF relationship was nonsignificant (−0.003 ms/μmol/L; 95% confidence interval [CI]: −0.181, 0.176). The high clinical exposure scenario was defined as the maximum concentration (2.156 μmol/L) following the highest expected therapeutic dose (40 mg once daily) under fed conditions and in presence of a strong cytochrome P450 3A4 inhibitor. Estimated baseline‐adjusted and placebo‐corrected QTcF interval (ΔΔQTcF) at this concentration was 0.35 ms (90% CI: −1.29, 2.00). Furthermore, the upper 90% ΔΔQTcF CI was estimated to be below the threshold of regulatory concern of 10 ms at all observed concentrations (up to 16.7 μmol/L). Hence, it can be concluded that balcinrenone does not induce QTcF prolongation at the high clinical exposure scenario.
Therapeutic Potential of Ocimum basilicum L. Extract in Alleviating Autistic‐Like Behaviors Induced by Maternal Separation Stress in Mice: Role of Neuroinflammation and Oxidative Stress
Authors: Amini‐Khoei Hossein , Taei Nafiseh , Dehkordi Hossein Tahmasebi , Lorigooini Zahra , bijad Elham , Farahzad Anahita , Madiseh Mohammad Rahimi
Published: November 2024

A confluence of genetic, environmental, and epigenetic factors shapes autism spectrum disorder (ASD). Early‐life stressors like MS play a contributing role in this multifaceted neurodevelopmental disorder. This research was to explore the efficacy of Ocimum basilicum L. (O.B.) extract in mitigating behaviors reminiscent of autism prompted by maternal separation (MS) stress in male mice, focusing on its impact on neuroinflammation and oxidative stress. MS mice were treated with O.B. extract at varying dosages (20, 40, and 60 mg/kg) from postnatal days (PND) 51–53 to PND 58–60. Behavioral experiments, including the Morris water maze, three‐chamber test, shuttle box, and resident‐intruder test, were conducted post‐treatment. The method of maternal separation involved separating the pups from their mothers for 3 h daily, from PND 2 to PND 14. Molecular analysis of hippocampal tissue was performed to assess gene expression of Toll‐like receptor 4 (TLR4), tumor necrosis factor‐α (TNF‐α), and interleukin‐1β (IL‐1β). Hippocampal and serum malondialdehyde (MDA) levels and total antioxidant capacity (TAC) were measured. O.B. extract administration resulted in the amelioration of autistic‐like behaviors in MS mice, as evidenced by improved spatial and passive avoidance memories and social interactions, as well as reduced aggression in behavioral tests. O.B. extract attenuated oxidative stress and neuroinflammation, as indicated by decreased MDA and increased TAC levels, as well as downregulation of TLR4, TNF‐α, and IL‐1β expression in the hippocampus. O.B. extract may offer a novel therapeutic avenue for ASD, potentially mediated through its anti‐inflammatory and antioxidant properties.
A Comprehensive Review of Antimicrobial Agents Against Clinically Important Bacterial Pathogens: Prospects for Phytochemicals
Authors: Ghosh Soumyadip , Basu Soumya , Anbarasu Anand , Ramaiah Sudha
Published: November 2024

Antimicrobial resistance (AMR) hinders the effective treatment of a range of bacterial infections, posing a serious threat to public health globally, as it challenges the currently available antimicrobial drugs. Among the various modes of antimicrobial action, antimicrobial agents that act on membranes have the most promising efficacy. However, there are no consolidated reports on the shortcomings of these drugs, existing challenges, or the potential applications of phytochemicals that act on membranes. Therefore, in this review, we have addressed the challenges and focused on various phytochemicals as antimicrobial agents acting on the membranes of clinically important bacterial pathogens. Antibacterial phytochemicals comprise diverse group of agents found in a wide range of plants. These compounds have been found to disrupt cell membranes, inhibit enzymes, interfere with protein synthesis, generate reactive oxygen species, modulate quorum sensing, and inhibit bacterial adhesion, making them promising candidates for the development of novel antibacterial therapies. Recently, polyphenolic compounds have been reported to have proven efficacy against nosocomial multidrug‐resistant pathogens. However, more high‐quality studies, improved standards, and the adoption of rules and regulations are required to firmly confirm the clinical efficacy of phytochemicals derived from plants. Identifying potential challenges, thrust areas of research, and considering viable approaches is essential for the successful clinical translation of these compounds.
Wavelength Stabilization of Entangled Biphotons Using Dynamic Temperature Compensation for Quantum Interference Applications
Authors: Liu Yuting , Hong Huibo , Xiang Xiao , Quan Runai , Li Xinghua , Liu Tao , Cao Mingtao , Zhang Shougang , Dong Ruifang
Published: November 2024

In this paper, a dynamic temperature compensation method is presented to stabilize the wavelength of the entangled biphoton source, which is generated on spontaneous parametric down‐conversion from a magnesium oxide doped periodically poled lithium niobate waveguide. Utilizing the dispersive Fourier transformation technique, the photon wavelength variation is monitored in case of conventional static temperature control, revealing a long‐term wavelength drift up to 556.8 pm over a 14‐h measurement period. A Hong‐Ou‐Mandel (HOM) interferometer is constructed to assess the impact on quantum applications, showing a decrease in visibility from 95.5% to 69.4%. To address this issue, a digital proportional‐integral‐differential algorithm is implemented to dynamically compensate the working temperature variation of the waveguide, thereby instantly stabilizing the wavelength to a peak‐to‐peak fluctuation of +138.05 pm/‐127.61 pm with the standard deviation being 30.49 pm. The wavelength stability shows more than a hundredfold enhancement in terms of Allan deviation, reaching at an averaging time of 10000 s. With the dynamic control in operation, the HOM interference visibility turns to stable at 96.1% ± 0.6%. The method provides a simple and accessible solution for precisely controlling and stabilizing the wavelength of entangled biphotons, thus improving performance in various quantum information processing applications.
Optimization of protein identifications through the use of different chromatographic approaches and bioinformatic pipelines
Authors: Castaño Jesus D. , Beaudry Francis
Published: November 2024

Rationale

Selection of proteomic workflows for a given project can be a daunting task. This research provides a guide outlining the impact on protein identification of different steps such as chromatographic separation, data acquisition strategies, and bioinformatic pipelines. The data presented here will help experts and nonexpert proteomic users to increase proteome coverage and peptide identification.

Methods

HeLa protein digests were analyzed through different C18 chromatographic columns (15 and 50 cm in length), using top 12 data‐dependent acquisition (DDA), top 20 DDA, and data‐independent acquisition (DIA) with a nanospray source in positive mode in a Thermo Q Exactive instrument. The raw data were analyzed using different search engines, rescoring approaches, and multi‐engine searches. The results were analyzed in the context of peptide and protein identifications, precursor properties, and computation requirements to understand the differences between methods.

Results

Our results showed that higher column lengths and top N DDA approaches were able to significantly increase protein identifications. The use of multiple search engines yielded limited gains, whereas the use of rescoring methods clearly outperformed other strategies. Finally, DIA approaches, although successful at generating new identifications, had a limited performance influenced by the previous collection of DDA data, which could prohibitively increase instrument time. Nonetheless, the use of library‐free methods showed promising results.

Conclusions

Our results highlight the impact of different experimental approaches on proteome coverage. Changes in chromatographic columns, data acquisition, or bioinformatic analysis can significantly increase the number of protein identifications (>400%). Thus, this research provides a reference upon which to build a successful proteomic workflow with different considerations at every step.
Mechanical and Tribological Properties of Carbon Fiber Reinforced POM Composite Filled With Maleamidic Acid Treated Carbon Nanotube
Authors: Jian Li , Xiaodong Tang
Published: November 2024

In order to attain improved mechanical properties of the carbon fiber (CF) reinforced polyoxymethylene (POM) composite, maleamidic acid treated carbon nanotube (CNT) was deposited on carbon fiber. The mechanical properties of composites have been investigated. The tensile strength values of the treated CF/POM composites at all CNT mixing ratios are found to be higher than that of untreated one. The surface morphologies of the fractured surfaces of the composites were recorded using scanning electron microscopy (SEM) to gain information about the fiber–matrix interfacial adhesion in the composites. The friction coefficient of all the CF/POM/CNT composites decrease as the load increases from 10 to 20 N under the same sliding speed of 1000 r/min. XPS results showed that the formation of C–O, C=O, and O–C=O based species give rise to chemical bonds of the CF and the POM.
Computational Insight into Warfarin Blockage by Silymarin Components via DFT and Molecular Docking
Authors: Bardak Fehmi
Published: November 2024

Silymarin has been utilized as a traditional, complementary, and integrative medicine for centuries, despite a poor molecular‐level understanding of its interactions with other medicinal compounds and enzyme structures. However, recent studies indicate that this supplement, as with many others, should be considered with caution because it has the potential to interact with many drugs, medical plants, and foods. Silymarin is composed of several compounds that are either enantiomeric or have similar structures. Thus, this study presents the electronic structure properties and reactivity characteristics of silymarin components and warfarin through density functional theory modeling at the M06‐2X/6–311 + G(d,p) level of theory. The ligand‐protein interactions of the compounds with human serum albumin, cytochrome P450 (CYP2C9, CYP2C19, CYP2D6, and CYP3A4) enzymes, and alanine transaminase were presented using molecular docking. The critical residue‐based interactions of silymarin components and warfarin were fingerprinted. Furthermore, their drug‐likeness and toxicity characteristics were compared to those of warfarin and the well‐known flavonoids, taxifolin, and quercetin. The possibility of inhibiting the target enzymes to reduce the effectiveness of warfarin has been highlighted.
Advancement in Heterogeneous Catalysts for the Synthesis of Benzothiazole Derivatives
Authors: Kohli Sahil , Rawat Srishti , Rathee Garima , Nagar Shailly , Rawat Manish , Saraswat Vandana
Published: November 2024

Benzothiazole derivatives, a class of heterocyclic compounds, hold significant relevance in medicinal chemistry, materials science, and agrochemicals due to their diverse biological activities and applications. The conventional synthetic routes often involve harsh conditions and generate significant waste, prompting the exploration of more sustainable approaches. This work offers a comprehensive analysis of the developments in the use of heterogeneous catalysts for the production of benzothiazole derivatives, covering research from 2013 onward. Compared to traditional techniques, heterogeneous catalysts provide improved sustainability, efficiency, and recyclability. The review covers many heterogeneous catalysts and discusses their selectivity, recyclability, and catalytic activity. The utilization of heterogeneous catalysts is noteworthy as it facilitates the synthesis process's overall sustainability by allowing for milder reaction conditions, less environmental effect, and easier catalyst separation and recovery. The potential of heterogeneous catalysis in promoting the production of benzothiazole derivatives and satisfying the increasing need for these substances in various industrial applications is also highlighted.
Synthesis of Paracetamol‐Appended Bis 1,2,3‐Triazole Analogues as Anti‐Inflammatory Agents
Authors: Bathini Vineesha , Thumma Vishnu , Mallikanti Veerabhadraiah , Angajala Kishore Kumar , Pochampally Jalapathi
Published: November 2024

Paracetamol‐based bis 1,2,3‐triazole analogues were synthesized involving copper‐catalyzed click chemistry protocol. The new compounds were characterized by 1H NMR, 13C NMR, and mass spectral techniques. All the compounds were evaluated for their in vitro anti‐inflammatory properties using diclofenac as standard reference. The compound 6b with chlorine and fluorine functions displayed outstanding activity with IC50 values of 7.34 ± 0.45 µM and 7.84 ± 0.47 µM, respectively. Compound 6g with methyl and fluorine functions displayed best activity with IC50 values of 9.34 ± 0.22 µM and 9.40 ± 0.35 µM, respectively. Compound 6i, 6k, 6f, 6a, 6e, 6h, 6j, and 6l exhibited promising activity with respect to diclofenac. Using PyRx tool, the molecular docking study against crystal structure of COX‐2 proved the binding efficacies with notable binding interactions.
Synthesis, Docking, and Dynamic Studies of New Pyrano‐[3,2‐e]‐Pyrazole Fused 1,2,4‐Triazolo‐[4,3‐c]‐pyrimidine Analogues as Anticancer Agents
Authors: Kumar Navara Santhosh , Kumar Ganta Ravi , Padhy Harihara , Karunakar Prashantha , Kerru Nagaraju , Jonnalagadda Sreekantha B. , Maddila Suresh
Published: November 2024

A novel series of dihydropyrazolo‐[4′,3′:5,6]‐pyrano[3,2‐e][1,2,4]triazolo[4,3‐c]‐pyrimidine analogues were designed, synthesized, and their cytotoxic potential against four tumor cell lines assessed. HRMS, 1H NMR, and 13C NMR spectra analysis were used to describe the novel compounds. Compound 9c had noteworthy anticancer activity in vitro against the Hela, MCF‐7, A549, and A2780 cell lines, with IC50 values of 0.98 ± 0.26, 3.11 ± 0.18, 1.24 ± 0.88, and 2.62 ± 0.56 µM, in that order. The molecular docking and dynamics simulation studies revealed the lead molecule's action mechanism with EGFR target protein.
Safe Utilization of In Situ Generated HCN Gas from Oxyma and DIC: One‐Pot Conversion of Aryl Bromide to Aryl Nitrile in the Presence of Pd Catalyst
Authors: Patel Gaurav , Thakor Sachin , Patel Yashkumar , Ghumara Rizwan Y. , Patel Sagarkumar
Published: November 2024

Herein, we have first time attempted to use of in situ generated HCN gas from oxyma (ethyl cyano(hydroxyimino) acetate) and DIC (diisopropylcarbodiimide) in the synthesis of aryl/heteroaryl nitriles from aryl/heteroaryl bromides. This protocol is safe to handle, efficient, and environmentally friendly. Subsequently, this established protocol was used for the conversion of a wide range of substrates into corresponding benzonitriles in moderate to high yields (35%–85%).
Biowaste Transformation to Functional Materials: Structural Properties, Extraction Methods, Applications, and Challenges of Silk Sericin
Authors: Kabir Mohashin , Hasan Mohammed Kamrul , Rafi Mohammed Nuramurtada , Repon Md. Reazuddin , Islam Tarikul , Saha Joykrisna , Rahman Mahbubur
Published: November 2024

This review underscores the novelty of silk sericin, often regarded as a byproduct in silk production. Comprising approximately 30% of silk, sericin possesses valuable properties that have been largely overlooked in favor of silk fibroin. This work focuses on innovative extraction methods to convert sericin, typically considered waste, into a valuable resource. By examining these extraction techniques alongside diverse applications, the review aims to enhance the recognition and utilization of silk sericin in research and industry. Various extraction processes where the traditional methods, and some new techniques, are all discussed. In detail, the advantages, limitations, and strategy optimization associated with each extraction method are highlighted. For instance, silk sericin has shown promise as a wound treatment agent, a scaffold for tissue engineering, a carrier for drug delivery, and a biomaterial for regenerative medicine in the field of biomedical science due to its biocompatibility, biodegradability, and nontoxicity. Additionally, it also finds application in the cosmetic industry, where it is used in skincare products due to its moisturizing, antioxidant, and antiaging properties. Eventually, the challenges, limitations, and prospects of silk sericin are intensively discussed. This comprehensive review is expected to serve the growing body of knowledge surrounding silk sericin and foster further research and development of silk sericin‐related fields.
Fe3O4@SiO2‐APA‐Amide/Imid‐NiCl2 as a New Nano‐Magnetic Catalyst for the Synthesis of 4H‐Pyrimido[2,1‐b]benzothiazole Derivatives via MCRs Under Solvent‐Free Conditions
Authors: Altalbawy Farag M. A. , Ballal Suhas , Chahar Mamata , Saini Suman , Ibrahim Safaa Mohammed , Kalyani Teku , Alhadrawi Merwa
Published: November 2024

This study presents the synthesis and characterization of a novel nano‐magnetic catalyst, Fe3O4@SiO2‐APA‐amide/imid‐NiCl2, designed for the efficient production of 4H‐pyrimido[2,1‐b]benzothiazole derivatives under environmentally friendly, solvent‐free conditions. The catalyst combines magnetic Fe3O4 nanoparticles with a silica shell and functionalized amide and imidazole groups, which enhance its catalytic activity and stability. By optimizing the reaction conditions, we achieved high yields of the target compounds while minimizing the environmental impact. The catalyst's magnetic properties facilitate easy separation and recovery, making it an attractive option for sustainable organic synthesis. The successful synthesis of the catalyst was confirmed through comprehensive characterization techniques, including X‐ray diffraction (XRD), Fourier‐transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The results demonstrate that Fe3O4@SiO2‐APA‐amide/imid‐NiCl2 is a highly effective and reusable catalyst for the environmentally friendly synthesis of biologically relevant pyrimido[2,1‐b]benzothiazole derivatives, contributing to the advancement of green methodologies in organic chemistry.
Consecutive Trifluoromethylation of C88(7) Fullerene: A Theoretical Study
Authors: Xu Lei , Liu Yingzhe , Li Hui
Published: November 2024

The trifluoromethylation of C88(7) fullerene has been systematically studied using an energy‐controlled consecutive CF3 addition approach. The thermodynamically favored C88(7)(CF3)2n isomers with 2n = 2–20 were predicted at the DFT B3LYP‐D3BJ/6–311G* level of theory for the first time, in harmony with the two experimentally characterized isomers C88(7)(CF3)12/16. It was found that these stable isomers are formed mainly by 1,4‐additions of CF3 groups, and meanwhile, there are a few stable isomers with isolated CF3 groups for 2n ≤ 12, with ortho addition for 2n > 12, and with triple‐hexagon‐junction addition for the highest degree of trifluoromethylation (2n ≥ 18). The addition patterns of CF3 groups were discussed in terms of the local structural motif of the pristine cage and the formation of stabilizing substructures of local aromaticity. The possible trifluoromethylation pathways of C88(7) were proposed on the basis of the relative Gibbs free energies. The results show that almost all the intermediate isomers for the thermodynamically most stable isomers of C88(7)(CF3)2n possess low relative Gibbs free energies (below 14 kJ·mol−1). Moreover, the hardness, chemical potential, electrophilicity index, electron affinity, HOMO and LUMO energies, and HOMO–LUMO gaps of the thermodynamically most stable C88(7)(CF3)2n isomers were also calculated.
Cu‐Doped V‐Based MOF Derivative VO2@Cu‐VMOF as a Cathodic Catalyst for Electro‐Fenton Degradation of Antibiotics
Authors: Fan Songyu , Hou Yanping , Pan Jinghui , Zhu Tingting , Zhang Shiming , Liang Ting , Xu Hailu , Wang Shuangfei
Published: November 2024

In this study, the VO2@5%Cu‐VMOF/graphite felt (GF) is prepared as an electro‐Fenton cathode via hydrothermal process and low‐temperature carbonization for efficient antibiotics degradation. The VO2@5%Cu‐VMOF/GF cathode exhibit great ciprofloxacin (CIP) degradation performance over the pH range of 2.1–7.2, and CIP removal reached 98.1% within 60 min at a pH of 3.4, with corresponding total organic carbon (TOC) removal of 68.7%. The cathode also showed desired catalytic performance toward various antibiotics decomposition. The great catalytic activity of the VO2@5%Cu‐VMOF/GF cathode is attributed to lattice strain induced by Cu doping, and the elimination of the overpotential difference between the optimal oxygen reduction potential (OP ORR) and optimal metal reduction potential (OP MRR). Density Function Theory (DFT) calculations showed that Cu doping facilitated electrons accumulation around V atoms, and thus increased the content of low‐valence metals in the cathode material. Four possible degradation pathways for CIP are proposed and intermediate toxicity is evaluated. This work advances the design and application of MOF derivatives as electro‐Fenton cathodic materials for emerging contaminants degradation.
Unique Oxygen‐Bridged Nickel Atomic Pairs Efficiently Boost Electrochemical Reduction of Carbon Dioxide
Authors: Zhang Chaofan , Li Na , Liu Yuefeng , Zhang Ting , Zhang Riguang , Zhao Zhongkui
Published: November 2024

Benefiting from the synergism between adjacent bimetallic atoms, in comparison with single atom catalysts, the dual atom catalysts have displayed great potential in electrocatalytic CO2 reduction reaction (CO2RR). However, the further modulation of the electronic structure of dual atom sites to enhance CO2RR performance still remains a challenge. Herein, an atomically dispersed oxygen‐bridged Ni2N6O/NC catalyst with unique Ni‐O‐Ni sites is successfully synthesized through the microwave pyrolysis of the supported mixture containing the dinuclear nickel phthalocyanine and glucose on N‐doped carbon nanosheets. Experiments and density functional theory calculation reveal that the Ni‐O‐Ni sites can adsorb H+ from the KHCO3 electrolyte to in situ‐form the unique Ni‐OH‐Ni sites without Ni─Ni bonding interaction, which effectively lowers the energy barrier towards the formation of *COOH from CO2. As a result, the Ni2N6OH/NC catalyst exhibits a 99.4% of CO Faradaic efficiency with a 32.4 mA·cm−2 of CO partial current density at −0.7 V versus RHE in H‐cell, much superior to the Ni2N6/NC with a Ni‐Ni bonding interaction prepared by a similar procedure to that for Ni2N6O/NC but replacing microwave pyrolysis by a traditional heating process.
Highly Selective, Room‐Temperature Triethylamine Sensor Using Humidity‐Resistant Novel TiZn Alloy Nanoparticles‐Decorated MoS₂ Nanosheets
Authors: Vikraman Hajeesh Kumar , George Jeena , Ghuge Rahul Suresh , Painappallil Reji Rence , Jayaraman Surya Velappa , Kawazoe Yoshiyuki , Sivalingam Yuvaraj , Mangalampalli S.R.N. Kiran
Published: November 2024

The future of environmental monitoring, medical diagnostics, and industrial safety depends on developing room‐temperature, long‐term operable, stable, miniaturized, ultrahigh‐performance sensors integrated into the Internet of Things (IoT). While noble metals and high‐entropy alloys (HEAs) lead in addressing the limitations of conventional transition‐metal dichalcogenides (TMDs) like MoS₂, they face challenges such as high‐cost, limited availability, and fabrication complexity. To address this, multifunctional, cost‐effective, humidity‐insensitive novel phase Ti₀.₅Zn₀.₅ (TiZn) alloy nanoparticle‐decorated MoS₂ nanosheets (MoS₂_NP) is developed for ultra‐selective and highly sensitive triethylamine (TEA) vapor detection at room temperature (RT). This exhibited a 24‐fold increase in response compared to MoS₂, with a high signal‐to‐noise ratio, negligible humidity interference, sensitivity of 9.92 × 10⁻⁵ ppm⁻¹ at RT, and a detection limit of 48 ppm. The enhanced catalytic activity and defect concentration, the reduction of the edge oxidation resulting in strong Fermi‐level pinning, and the relatively high adsorption energy lead to a target gas‐specific carrier‐type response, demonstrating the potential of binary alloy nanoparticles (NPs) as decorative materials for enhanced sensing applications. The superior performance of the sensor led to the development of a TEA detection prototype interfaced with a mobile device via IoT for continuous monitoring, enhancing practicality and usability by offering immediate access to critical information.
Diagnostic accuracy of ureteric jet angle and location in children with vesicoureteric reflux: A retrospective study
Authors: Perkins Emma , Malouf Michael , Edwards Christopher , Reddan Tristan
Published: November 2024

Background

Vesicoureteral reflux (VUR) is a common urological abnormality in children that can lead to urinary tract infections and renal scarring. Micturating cystourethrogram (MCU) is the gold standard for diagnosis but is invasive and involves radiation exposure. This study investigates the diagnostic accuracy of ureteric jet angle (UJA) and midline to ureteric orifice distance (MOD) measurements using colour Doppler ultrasonography as a non‐invasive alternative.

Objectives

To determine the association between UJA and MOD with the presence and severity of VUR in children referred for MCU.

Methods

This retrospective diagnostic accuracy study in an Australian quaternary paediatric hospital included 42 children (68 renal units) referred for MCU to investigate suspected VUR. Colour Doppler ultrasonography was used identify the ureteric jets, permitting measurement of UJA and MOD, which were compared to MCU results (reference standard). Analysis included ROC curves, Mann–Whitney and Kruskal–Wallis tests.

Results

VUR was present in 25 of 68 units (36.8%). Thirty‐two males and 10 females included; mean age 10 months 18 days (range: 26 days to 8 years). Median UJA for VUR units 67.0° (IQR 46.0°) versus non‐VUR 51.0° (IQR 26.0°), p = 0.002. Median MOD for VUR units 8.9 mm (IQR 7.2 mm) versus non‐VUR 5.8 mm (IQR 4.2 mm), p = 0.006.

Diagnostic Accuracy

UJA: AUC 0.728 (95% CI: 0.590–0.866), optimal cut‐off 56.5°. MOD: AUC 0.701 (95% CI: 0.568–0.835), optimal cut‐off 6.7 mm.

Discussion

UJA and MOD measurements show potential as non‐invasive indicators of VUR presence. However, they did not reliably differentiate between individual grades of VUR severity.

Registration

Not applicable.
Ultrasound assessment of the pelvic sidewall: methodological consensus opinion
Authors: Fischerova D. , Culcasi C. , Gatti E. , Ng Z. , Burgetova A. , Szabó G.
Published: November 2024

A standardized methodology for the ultrasound evaluation of the pelvic sidewall has not been proposed to date. Herein, a collaborative group of gynecologists and gynecological oncologists with extensive ultrasound experience presents a systematic methodology for the ultrasonographic evaluation of structures within the pelvic sidewall. Five categories of anatomical structures are described (muscles, vessels, lymph nodes, nerves and ureters). A step‐by‐step transvaginal ultrasound (or, when this is not feasible, transrectal ultrasound) approach is outlined for the evaluation of each anatomical landmark within these categories. Accurate assessment of the pelvic sidewall using a standardized approach improves the detection and diagnosis of non‐gynecological pathologies that may mimic gynecological tumors, reducing the risk of unnecessary and even harmful intervention. Furthermore, it plays an important role in completing the staging of malignant gynecological conditions. Transvaginal or transrectal ultrasound therefore represents a viable alternative to magnetic resonance imaging in the preoperative evaluation of lesions affecting the pelvic sidewall, if performed by an expert sonographer. A series of videoclips showing normal and abnormal findings within each respective category illustrates how establishing a universally applicable approach for evaluating this crucial region will be helpful for assessing both benign and malignant conditions affecting the pelvic sidewall. © 2024 The Author(s). Ultrasound in Obstetrics & Gynecology published by John Wiley & Sons Ltd on behalf of International Society of Ultrasound in Obstetrics and Gynecology.
Synthesis, Structure and Catalytic Properties of Hyp3[Ge9Rh]PPh3
Authors: Willeit Nicole S. , Hlukhyy Viktor , Fässler Thomas F.
Published: November 2024

In single‐site homogeneous catalysts (SSHoCs) transition metal atoms are incorporated in the surface of a small homoatomic atom cluster. Within this concept the main group element cluster is considered as innocent support material, while the catalysis itself is realised at the transition metal atom. In the case of [Ge9] clusters both, transition metal atom and the Ge atoms have low oxidation states. Thus, improving the synthesis towards transition metal decorated Zintl cluster has become important in the last years, and the catalytic activity of these clusters is of high interest. An optimised one‐step synthetic protocol for Hyp3[Ge9Rh]PPh3 is presented. The product is characterised by NMR spectroscopy, LIFDI/MS and single crystal structure determination. The Rh atom is incorporated in the clusters surface and bridges a deltahedral cluster face, whereby one of the triangular edges opens forming an almost planar face of three Ge and one Rh atom. PPh3 ligand dissociation, the catalytic activity in the isomerisation of 1‐hexene as well as allylbenzene, andthe hydrogenation of those substrates with hydrogen is investigated.
Three loop QCD corrections to the heavy-light form factors: fermionic contributions
Authors: Datta Sudeepan , Rana Narayan
Published: November 2024

Abstract

We present analytic results for three-loop fermionic corrections to the heavy-light form factors in perturbative quantum chromodynamics. Specifically, we present all light quark contributions and contributions from two heavy quark loops. We use the method of differential equations to compute all relevant three-loop master integrals. The results for all these contributions are expressed in terms of harmonic polylogarithms and generalized harmonic polylogarithms.
Techno-Economic analysis of ceramic matrix composites integration in remaining useful Life Aircraft Engine Hot Section Components
Authors: Karadimas Georgios , Ioannou Anastasia , Kolios Athanasios , Salonitis Konstantinos
Published: November 2024

Ceramic Matrix Composites (CMCs), specifically SiC/SiC composites, represent a significant innovation in aerospace material technology, offering superior performance over traditional nickel-based superalloys in high-temperature turbine blade applications. This study presents a novel techno-economic assessment, filling a critical gap in the literature by directly comparing the economic and technical viability of CMCs versus superalloys. Unlike previous studies, which primarily focus on technical performance or cost analysis independently, this work integrates both aspects, providing a holistic comparison across key economic metrics, including acquisition, machining, maintenance, and recycling costs. The results demonstrate that SiC/SiC blades offer a 15–20% higher Net Present Value (NPV) and a 17% greater Internal Rate of Return (IRR) over a 20-year lifecycle than superalloys. Despite higher initial costs, CMCs achieve an estimated 2 to 3 years reduction in payback period, mainly due to their superior thermal and creep resistance, leading to fewer maintenance interventions and longer operational lifetimes. Although machining costs for CMCs are higher, these are more than offset by the long-term savings achieved through improved fuel efficiency and lower maintenance costs. A comprehensive sensitivity analysis, incorporating fluctuations in discount rates and material costs, further validates the economic robustness of CMCs in various operational scenarios. This study is the first to compare CMCs and superalloys, offering new insights into the financial implications of material selection in aerospace manufacturing. The findings present critical engineering recommendations that empower aerospace manufacturers and decision-makers to optimise material selection for improved efficiency and cost-effectiveness in high-performance turbine applications.
The Equality Case in the Substatic Heintze–Karcher Inequality
Authors: Borghini Stefano , Fogagnolo Mattia , Pinamonti Andrea
Published: November 2024

We provide a rigidity statement for the equality case of the Heintze–Karcher inequality in substatic manifolds. We apply such a result in the warped product setting to fully remove assumption (H4) in the celebrated Brendle’s characterization of constant mean curvature hypersurfaces in warped products.
Wilson Lines in the Abelian Lattice Higgs Model
Authors: Forsström Malin P.
Published: November 2024

Lattice gauge theories are lattice approximations of the Yang–Mills theory in physics. The abelian lattice Higgs model is one of the simplest examples of a lattice gauge theory interacting with an external field. In a previous paper (Forsström et al. in Math Phys 4(2):257–329, 2023), we calculated the leading order term of the expected value of Wilson loop observables in the low-temperature regime of the abelian lattice Higgs model on $${\mathbb {Z}}^4,$$

Z

4

,

with structure group $$G = {\mathbb {Z}}_n$$

G
=

Z
n

for some $$n \ge 2.$$

n
≥
2
.

In the absence of a Higgs field, these are important observables since they exhibit a phase transition which can be interpreted as distinguishing between regions with and without quark confinement. However, in the presence of a Higgs field, this is no longer the case, and a more relevant family of observables are so-called open Wilson lines. In this paper, we extend and refine the ideas introduced in Forsström et al. (Math Phys 4(2):257–329, 2023) to calculate the leading order term of the expected value of the more general Wilson line observables. Using our main result, we then calculate the leading order term of several natural ratios of expected values and confirm the behavior predicted by physicists.
Pulsed electric field at resonance frequency combat Klebsiella pneumonia biofilms
Authors: Mohamed Dorria H. , Mohammed Haitham , El-Gebaly Reem H. , Adam Mohamed , Ali Fadel M.
Published: November 2024

Healtcare-associated infections have increased due to the development of antimicrobial resistance (AMR) of Gram-negative pathogens (GNPs) and the development of outbreacks over the past two decades. In this work, we investigated how exposure to positive electric pulses affects the growth characteristics of Klebsiella pneumonia (K. pneumonia), a common cause of pneumonia. We explored the impact of varying exposure frequencies (0.2–2 Hz) and time (15–90 min, at resonance frequency) on bioelectric signals produced during cell division, biofilm formation, and bacterial antibiotic susceptibility. Our research found that an extremely low-frequency pulsed electric field (ELF-PEF) significantly inhibited K. pneumonia growth. Specifically, exposure to 0.8 Hz for one hour increased the antibiotic susceptibility of K. pneumonia to inhibitors of cell wall formation, proteins, β-lactamase, DNA, and other substances. We also noticed a notable decrease in K. pneumonia biofilm development exposed to ELF-PEF. Our results suggest that the interaction of K. pneumonia cells with ELF-PEF at the specified frequency and time alters cellular activity and bacterial structure. This technique may be used in the future to treat K. pneumonia infections both in vitro and in vivo.
Degradation mechanism of difructose dianhydride III in Blautia species
Authors: Ye Ting , Horigome Ayako , Kaneko Hiroki , Odamaki Toshitaka , Kitahara Kanefumi , Fujita Kiyotaka
Published: November 2024

Di-fructofuranose 1,2′:2,3′ dianhydride (DFA-III) is a cyclic fructo-disaccharide, which is produced by the condensation of two fructose molecules via the caramelization or enzymatic reaction of inulin fructotransferase. A strain of Blautia producta was known to utilize DFA-III as a carbohydrate source; however, the mechanisms remain unclear. In this study, we characterized the glycoside hydrolase (GH) family 91 DFA-III hydrolase (DFA-IIIase) from B. parvula NBRC 113351. Recombinant BpDFA-IIIase catalyzed the reversible conversion of DFA-III to inulobiose, which is further degraded to fructose by the cooperative action of DFA-IIIase and GH32 β-d-fructofuranosidase. DFA-III was utilized in several Blautia species with a gene cluster for DFA-III degradation (e.g., B. parvula NBRC 113351, B. hydrogenotrophica JCM 14656, and B. wexlerae JCM 35486), but not by B. wexlerae JCM 31267, which does not possess the gene cluster. Furthermore, B. hansenii JCM 14655, which cannot metabolize fructose, could not utilize DFA-III; however, it could degrade DFA-III to fructose in the presence of DFA-III-degrading enzymes. Fecal fermentation tests showed that Blautia species are important gut microbe for degrading DFA-III.

Key points

• BpDFA-IIIase is the first characterized DFA-IIIase in intestinal non-pathogenic bacteria.

• DFA-IIIase is widely conserved in Blautia species.

• DFA-III is degraded to d-fructose through inulobiose by the cooperative action of DFA-IIIase and β-d-fructofuranosidase.
Rubber-based piezoresistive sensing: a new approach based on hydrodynamic flow of material deformation describing nonlinear signals in stretchable sensors
Authors: Harea Evghenii , Datta Sanjoy , Maloch Jaroslav , Stěnička Martin , Stoček Radek
Published: November 2024

The nonlinearity of piezoresistive response is critical in developing strain sensors, various self-monitoring applications and wearable electronics based on filled rubbers. This parameter could change dramatically when scaling up from small-size prototypes to full-scale production. The present work focuses on the nonlinear signals in stretchable rubber-based sensors, their origin and dependence on size of samples. Thus, a set of rectangular, piezoresistive samples differing in width was prepared from natural rubber reinforced with carbon black filler. Their electric resistance was tested under planar strain/recovery conditions at 25 and 50% strain amplitudes. It was found that piezoresistance and the related nonlinear phenomena significantly depended on the size of the samples. For the first time, hydrodynamic flow of deformed material was used to explain the nonlinearities of the piezoresistive signal. The trajectory, velocity, and magnitude of this flow were accounted for by a newly developed empirical equation describing the evolution of local resistivity under the strain/recovery process.