bluuebunny/crossref_metadata_2025_split huggingface dataset:
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

AbstractA 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

AbstractHerein, 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

AbstractThis 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

AbstractThis 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

AbstractThe 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

AbstractIn 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

AbstractBenefiting 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

AbstractThe 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

AbstractBackgroundVesicoureteral 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.ObjectivesTo determine the association between UJA and MOD with the presence and severity of VUR in children referred for MCU.MethodsThis 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.ResultsVUR 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 AccuracyUJA: 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.DiscussionUJA and MOD measurements show potential as non‐invasive indicators of VUR presence. However, they did not reliably differentiate between individual grades of VUR severity.RegistrationNot 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

ABSTRACTA 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

AbstractIn 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

AbstractCeramic 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

AbstractWe 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

AbstractLattice 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

AbstractHealtcare-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

Abstract
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.