bluuebunny/crossref_metadata_2025_split huggingface dataset:
Methyl group tuning crystalline covalent triazine frameworks towards organogel
Authors: Huang Lingqi , Cui Xinfang , Zhang Fei , He Wenqing , Li Jingfei , An Zhihang , Chang Ziyang , Xiao Shengwei , Zheng Wenrui , Zhai Shangru , Liu Heyang , Feng Wei 
Published: October 2024

AbstractCovalent triazine frameworks (CTFs), known as highly conjugated layered solids, have garnered significant interest due to their distinctive structural and property characteristics. However, the exfoliation of CTF solids towards nanoCTFs in high yields is currently inadequate and inefficient, limiting their utility. This study presents the design and synthesis of CTFs containing non‐crystalline regions and their random stacks using a methyl‐containing nitrile monomer. Incorporating in‐plane methyl groups enhances the polarity of CTFs and disrupts layered interactions, facilitating smooth exfoliation under competing solvent‐layer interactions and producing nanocolloids in dilute dispersions. Furthermore, CTFs can rapidly disperse in DMF at a high concentration, enabling the formation of CTF organogel for the first time. Additionally, the designed CTF nanocolloids allow for the first simple physical modification of carbon nanotubes. The assembly, associated with conjugated features, enables the fabrication of CTF/carbon nanotube organogel.
An elastoplastic beam bond model for DEM simulation of deformable materials and breakage behaviors
Authors: Yang Kaiyuan , Liu Chengbo , Hong Kun , Chen Xizhong , Luo Zheng‐Hong 
Published: October 2024

AbstractIn modern chemical engineering production, numerous elastoplastic materials, often formed into agglomerates, frequently undergo plastic deformation and rupture. Understanding how these materials behave under different conditions is crucial for improving manufacturing processes and material design. In this work, an elastoplastic beam bond model for discrete element method (DEM) simulation was developed, in which a yield criterion is introduced into Timoshenko beam bond method. The model can simulate not just the initial elastic (stretchy) behavior of the materials but also their plastic (permanent) deformation behaviors. The model was applied to central collision of two agglomerates, agglomerate uniaxial compression, and agglomerate‐wall impact cases. It is shown that the updated model could predict the behavior of materials that undergo permanent changes under stress, compared to previous models that only considered elastic behaviors. This could enable more accurate simulations of particulate materials and aid in better process design.
Selective Glycan Presentation in Liquid‐Ordered or ‐Disordered Membrane Phases and its Effect on Lectin Binding
Authors: Blawitzki Luca‐Cesare , Monzel Cornelia , Schmidt Stephan , Hartmann Laura 
Published: October 2024

AbstractGlycan‐protein interactions play a key role in various biological processes from fertilization to infections. Many of these interactions take place at the glycocalyx—a heavily glycosylated layer at the cell surface. Despite its significance, studying the glycocalyx remains challenging due to its complex, dynamic, and heterogeneous nature. This study introduces a glycocalyx model allowing for the first time to control spatial organization and heterogeneity of the glycan moieties. Glycan‐mimetics with lipid‐moieties that partition into either liquid‐ordered (Lo, lipid rafts) or liquid‐disordered (Ld) phases of giant unilamellar vesicles (GUVs), which serve as simplified cell membrane models mimicking lipid rafts, are developed. This phase‐specific allocation allows controlled placement of glycan motifs in distinct membrane environments, creating heteromultivalent systems that replicate the natural glycocalyx's complexity. We show that phase localization of glycan mimetics significantly influences recruitment of protein receptors to the membrane. Glycan‐conjugates in the ordered phase demonstrate enhanced lectin binding, supporting the idea that raft‐like domains facilitate stronger receptor interactions. This study provides a platform for systematically investigating spatial and dynamic presentation of glycans in biological systems and presents the first experimental evidence that glycan accumulation in lipid rafts enhances receptor binding affinity, offering deeper insights into the glycocalyx‘s functional mechanisms.
Oxyanions Enhancing Crystallinity of Reconstructed Phase for Oxygen Evolution Reaction
Authors: Wang Wenbin , Wen Qunlei , Huang Danji , Lin Yu , Zhao Niandan , Tang Lan , Li Ming , Liu Youwen , He Rongxing 
Published: October 2024

AbstractThe catalysts were always undergoing continuous amorphization and dissolution of active structure in operating condition, hindering the compatibility between stability and activity for oxygen evolution reaction (OER). Herein, we propose the selective adsorption of leached NO3− to strengthen the crystallinity and activity of surface reconstructed layer with amorphous and crystalline (a‐c) heterojunction. Taking a‐c Ni doped Fe2O(OH)3NO3 ⋅ H2O (Ni−FeNH) as a model precatalyst, we uncover that the leached NO3− are readily adsorbs on the crystalline phase in the formed a‐c Fe(Ni)OOHduring OER, lowering the disorder degree and further activating Ni and Fe ion of the crystalline Fe(Ni)OOH on a‐c heterojunctions. Accordingly, Ni−FeNH deliver a low overpotential of 303 mV and high durability of 500 hours at 500 mA cm−2 for OER. Particularly, constructing industrial water electrolysis equipment exhibits high stability of 100 hours under a high operating current of 8000 mA.
Structural Aspects, Binding Interactions, Biological Activity of Co(II)‐ and Ni(II)‐N′‐(2‐fluorobenzoyl)benzo[d]thiazole‐2‐carbohydrazide Chelatess
Authors: Karupothula Srilaxmi , Sivan Sree Kanth , Berley Sireesha 
Published: October 2024

ABSTRACTN′‐(2‐Fluorobenzoyl)benzo[d]thiazole‐2‐carbohydrazide (OFBBTCH, HL) and its chelates with Co(II) and Ni(II) have been synthesized and characterized by elemental analysis, liquid chromatography‐mass spectrometry (LC–MS), Fourier transform infrared spectroscopy (FT‐IR), ultra‐violet visible (UV–vis), nuclear magnetic resonance (NMR) spectroscopy, thermogravimetric analysis (TGA), and powder X‐ray diffraction. The conductance measurements reveal that the chelates are non‐electrolytic, and the spectral analysis indicates octahedral geometry of the chelates. The kinetic and thermodynamic parameters were obtained by Coats–Redfern relations, which shows positive Gibbs's free energy and negative entropy for both chelates. The equilibrium studies carried out by pH‐metry revealed the dissociation constant (pKa) of OFBBTCH as 8.13 and the formation of 1:1 and 1:2 Co(II)‐L and Ni(II)‐L complexes in solution. The CT‐DNA binding studies carried out by electron absorption, fluorescence quenching, steady state emissions and viscosity studies revealed hyperchromism and groove binding for HL and chelates. The Kb values calculated from electron absorption studies are 2.4 × 106, 4 × 106, and 9 × 106 M−1, from the fluorescence quenching studies Ksv values are 0.1722, 0.278, and 0.748 M−1, and Kapp values are 5.9 × 104, 1.3 × 105, and 2.9 × 105 M−1 for HL, Co(II)‐OFBBTCH and Ni(II)‐OFBBTCH, respectively. Bovine serum albumin (BSA) and human serum albumin (HSA) binding interactions were carried out by electron absorption and fluorescence quenching studies. The light switching properties of the chelates, the hydrolytic and oxidative cleavage of CT‐DNA, and the antioxidant properties were evaluated. Anti‐microbial studies carried out by pour plate method showed high activity for Ni(II)‐OFBBTCH chelate. Cytotoxicity of the compounds was performed for HeLa and MCF cell lines by MTT assay. Molecular docking studies revealed the docking of HL and Co(II)‐HL at the minor groove, and Ni(II)‐HL was docked at the major groove with hydrogen bonding.
Synthesis, Characterization, Biological Potency, and Molecular Docking of Co2+, Ni2+, and Pd2+ Complexes Derived From Carbohydrazone Ligand and Its Application in Dye Removal
Authors: El‐Helw Mohab A. , El‐Ayaan Usama I. , Abou El‐Reash Yasmeen G. , Abu El‐Reash Gaber M. 
Published: October 2024

ABSTRACTAs a result of the Schiff base condensation reaction between carbohydrazide and 4‐aminoacetophenone, novel HL ligand [(Z)‐N′‐((Z)‐1‐(4‐aminophenyl)ethylidene)‐2‐(1‐(4‐aminophenyl)ethylidene)hydrazine‐1‐carbohydrazide] and three coordination compounds were successfully obtained with the formulas of [Co2(L)(Cl)3(H2O)].Cl, [Ni2(L)(Cl)2(H2O)2].Cl.H2O, and [Pd (HL)(Cl)(H2O)].Cl, the obtained structures were analyzed using analytical and spectroscopic techniques such as Fourier‐transform infrared (FT‐IR), NMR, UV–Vis, molar conductivity, elemental analysis, and magnetic susceptibility measurements. Additionally, thermal stabilities, kinetic, and thermodynamic parameters were estimated utilizing thermogravimetric analysis. The structures were confirmed through quantum chemical computations. The antioxidant, anticancer, and antimicrobial biological efficacies of the ligand and its metal chelates were assessed. The ligand shows optimistic results as an antioxidant, while Co2+ and Pd2+ complexes showed the highest antimicrobial activities. The DNA binding affinity and cleavage of the isolated compounds were evaluated. Furthermore, the fluorescence spectrum of ligand in the absence and presence of Co2+ was recorded in order to investigate the interaction affinity along with the limit of detection. Another application of this work is the removal of methylene blue and crystal violet dyes from wastewater and reusability, through an inventive synthesis of a cellulose‐based material “LDC” Schiff base.
Ring‐opening copolymerization of ε‐caprolactone and δ‐valerolactone to cyclic polyesters by a bimolecular system
Authors: Wang ZiXuan , Zheng Hao , Cai Zhengchun , Xia Haian 
Published: October 2024

AbstractBio‐based plastics have received much attraction because they are an alternative to petroleum‐based plastics in recent years. Among them, aliphatic polyesters have garnered the most attention due to their excellent properties. Polyester is primarily synthesized through ring opening polymerization of monomer, and the catalysts used are mostly synthesized through “click” reaction in the laboratory, which exhibits inferior activity and little commercial value. Herein, a facile approach was developed for the synthesis of high molecular‐weight cyclic aliphatic polyesters, specifically poly(valerolactone‐co‐caprolactone) with varying compositions. This involved the ring‐opening copolymerization of ε‐caprolactone (ε‐CL) and δ‐valerolactone (δ‐VL) in the absence of an initiator with commercial hydrogen bond donor triclorocarban and an organic base. The structure and properties of the prepared cyclic polyester were investigated using GPC, 13C NMR, 1H NMR, MALDI‐TOF mass spectrometry, TOF‐SIMS mass spectrometry, differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and X‐ray diffraction (XRD) techniques. The results show that the molecular weight of cyclic polyester can rapidly exceed 40 kDa, with a PDI of approximately 1.10. In comparison to linear polyester, it has a higher melting point and superior thermodynamic properties, thus presenting greater application potential. Finally, based on nuclear magnetic resonance titration, the potential catalytic processes and mechanisms of bimolecular systems on monomers in different environments were discussed. This study not only offers new insights into the structure and properties of cyclic polyesters, but also presents novel bimolecular catalytic systems using commercial urea hydrogen bond donors for the synthesis of cyclic polymer polyesters.
The cognitive structure of gross anatomy knowledge in physiotherapy students
Authors: Besselink Allan 
Published: October 2024

AbstractCognitive structures are the mental representation of domain knowledge and its organization. A preliminary investigation of the cognitive structure of gross anatomy knowledge was conducted on physiotherapy students. The criterion‐related validation study examined two data modeling strategies (multidimensional scaling and Pathfinder networks) as potential visual and quantitative representations of cognitive structure. Two criterion standards were used: expert cognitive structure (concurrent) and the student's unit grade (predictive). The raw data for both data modeling strategies were generated from an online survey of paired comparisons of 20 anatomical structures and concepts relevant to musculoskeletal clinical practice. Convenience sampling was used to recruit first‐semester physiotherapy students (n = 31), gross anatomy course instructors (n = 4), and domain experts (n = 3) who completed the online survey. The results indicated moderate‐to‐high effect sizes, regarding the level of agreement (reliability, accuracy, and association) between student and expert cognitive structures. Multiple regression analysis was performed to examine the potential relationships with unit grades. Six predictor variables accounted for 68.9% of the variance in unit grade, indicating a large effect size. The results provide preliminary evidence of concurrent and predictive criterion‐related validity for using data modeling strategies to represent cognitive structure in this knowledge domain and population. Further research is indicated to assess the potential impact of this innovative use of data modeling strategies for cognitive structure mapping on gross anatomy education, adaptive learning, and competency‐based education, leading to the long‐term development of expertise.
One way or another: An optimal matching analysis of students' educational pathways and the impact of socioeconomic background and engagement
Authors: Vandelannote Isis , Demanet Jannick 
Published: October 2024

AbstractUnderstanding social disparities in educational attainment requires understanding of students' decision‐making throughout their educational career. We focused on students' pathways throughout upper secondary and higher education (HE), identified common types of pathways and studied the role of SES as a determinant of students' pathways. Additionally, we researched the role of engagement for overcoming socioeconomic disadvantages in students' educational decision‐making. Using data from 965 Flemish students, optimal matching analyses identified seven distinct pathways throughout upper secondary and HE. While pathways largely mirrored the tracked structure of the Flemish educational system, there was considerable within‐track heterogeneity. Multinomial regression analyses demonstrated that even among the academic track students, socioeconomic background affected programme choice and long‐term academic success. Less engaged students were less likely to follow university pathways. Moreover, higher cognitive engagement decreased disadvantaged students' chances of ending up in typical vocational pathways.
Transfer learning Bayesian optimization for competitor DNA molecule design for use in diagnostic assays
Authors: Sedgwick Ruby , Goertz John P. , Stevens Molly M. , Misener Ruth , van der Wilk Mark 
Published: October 2024

AbstractWith the rise in engineered biomolecular devices, there is an increased need for tailor‐made biological sequences. Often, many similar biological sequences need to be made for a specific application meaning numerous, sometimes prohibitively expensive, lab experiments are necessary for their optimization. This paper presents a transfer learning design of experiments workflow to make this development feasible. By combining a transfer learning surrogate model with Bayesian optimization, we show how the total number of experiments can be reduced by sharing information between optimization tasks. We demonstrate the reduction in the number of experiments using data from the development of DNA competitors for use in an amplification‐based diagnostic assay. We use cross‐validation to compare the predictive accuracy of different transfer learning models, and then compare the performance of the models for both single objective and penalized optimization tasks.
Recent regulatory developments in EU Medical Device Regulation and their impact on biomaterials translation
Authors: Jurczak Klaudia M. , van der Boon Torben A. B. , Devia‐Rodriguez Raul , Schuurmann Richte C. L. , Sjollema Jelmer , van Huizen Lidia , De Vries Jean‐Paul P. M. , van Rijn Patrick 
Published: October 2024

AbstractWe envision this work to assist researchers and medical device developers (beside other stakeholders) to better understand biomaterial‐based medical device development and its approval process proposed by the new MDR and IVDR in the European Union, as more complex biomaterials emerge, with the MDR reflecting the progress in biomaterial discoveries. Additionally, insufficient international harmonization in regulatory laws and poor‐quality data reporting contribute to the problem. This review describes the possible reasons for a slowing biomaterials translational trend observed over the past decades, focusing on the European Market, and suggests a feasible approach for biomaterials‐based medical device translation into the clinic. Suitable solutions to upgrade biomaterial translation to the clinic have not yet been provided by the field: no additional hurdles should be imposed for researchers, clinicians, the medical device industry, and insurance companies, which all should collaborate on bringing innovative solutions to patients. The new MDR and IVDR represent a substantial advancement in ensuring patient safety and reflect a major step forward in healthcare. However, they should not constrain innovation in biomaterials‐based medical device development. Incorporating reverse engineering from patient safety and a ‘safe by design’ (SbD) strategy early into medical device development might lead to a smoother and successful approval process. A solid R&D phase, with an emphasis on device safety and performance assessment, is fundamental to ensure an effective transition into the clinic. We offer an overview of the recently implemented regulations on medical devices and in vitro diagnostics across the EU, describing a shifting paradigm in the field of biomaterials discovery. As more complex biomaterials emerge, suitable regulations will be necessary to keep bringing safe and well‐performing medical solutions to patients.
Seven New Aconitine‐Type Diterpenoid Alkaloids from the Roots of Aconitum apetalum
Authors: Luo Yan‐Yan , Xu Jin‐Bu , Huang Shuai , Zhou Xian‐Li 
Published: October 2024

AbstractSeven new aconitine‐type C19‐diterpenoid alkaloids, apetaldines K−Q (1–7), were isolated from the roots of Aconitum apetalum (Huth) B. Fedtsch. Their structures were established on the basis of extensive spectroscopic analyses (HRESIMS, 1D and 2D NMR). Among them, compounds 1 and 2 possess a unique 2‐(E)‐(2‐methylbut‐2‐enamido)benzoate moiety at the C‐18 position. Furthermore, cytotoxic activities of these diterpenoid alkaloids were also evaluated.
Estimating Anticancer Effects of Yohimbine in DMBA‐Induced Oral Carcinogenesis Hamster Model: Utilizing Biochemical and Immunohistochemical Techniques
Authors: Jabir Nasimudeen R. , Tabrez Shams , Altwaijry Nojood , Khan Mohd Shahnawaz , Ramu Arun Kumar , Ahmed Bakrudeen Ali 
Published: October 2024

ABSTRACTYohimbine is a potent bioactive indole alkaloid, isolated from a variety of biological sources and has long been used as a natural stimulant and aphrodisiac, particularly to treat erectile dysfunction. However, some literature also points toward its anticancer effect in different experimental models. The current study aimed to address a clinical concern on the therapeutic utilization of yohimbine as a repurposed drug. We employed 7,12‐dimethylbenz[a]anthracene (DMBA)‐induced hamster buccal pouch carcinogenesis model juxtaposed with biochemical investigation of several detoxification and antioxidant markers, such as Cyt p450, Cyt b5, thiobarbituric acid reactive substance (TBARS), glutathione (GSH), glutathione reductase (GR), glutathione S transferase (GST), DT‐diaphorase, vitamin C, vitamin E, superoxide dismutase (SOD), catalase (CAT), and glutathione peroxidase (GPx). The immunohistochemical assessment of cyclooxygenase‐2 (COX‐2), interleukin‐6 (IL‐6), proliferating cell nuclear antigen (PCNA), and cyclin D1 expression were also performed to observe the effect of yohimbine on these markers. The hamsters treated with DMBA presented the growth of tumors in the buccal pouches, accompanied by significant changes in the liver and buccal mucosa levels of Phase I & II detoxification enzymes and lipid peroxidation (LPO). A significant rise in the range of 2‐ to 3.5‐fold was observed in Cyt p450, Cyt b5, and LPO in DMBA‐treated animals. However, oral administration of yohimbine significantly restored the LPO, antioxidant, and detoxifying enzyme activities. Additionally, the levels of COX‐2, IL‐6, PCNA, and cyclin D1 were also found to be downregulated by yohimbine treatment. In conclusion, yohimbine improved the biochemical and immunohistochemical markers of DMBA‐induced oral cancer and reverted to near normal values via ameliorating the underlying inflammation and oxidative stress conditions. Our study highlighted the potential of yohimbine as anticancer agent, especially against oral cancer and suggested its possible use as repurposed drug.
Cellular Phosphate Sensing and Anion Binding by an Azacrown‐Calixpyrrole Hybrid
Authors: Ray Debmalya , Sartori Austin R. , Radujević Aco , George Sandra M. , Postema Rick , Tan Xiaohong , Bryantsev Vyacheslav S. , Anzenbacher Pavel 
Published: October 2024

AbstractA hybrid receptor‐sensor for anions originating from the merging of positively charged ammonium moieties for electrostatic attraction/stronger binding of azacrowns with directionality of calixpyrrole hydrogen bond donors for selectivity is investigated. As demonstrated this hybrid receptor‐sensor shows a remarkable selectivity for orthophosphate even in the presence of other phosphates and anions found in cellular materials (Kassoc H2PO4−>H2P2O72−>AMP−≫ADP2− or ATP3− over halides, nitrate, or hydrogen sulfate; all Na+ salts in water) but also cellular polyphosphate or phospholipids. This selectivity is harnessed in a real‐time monitoring of cell lysis by lysozyme, which releases orthophosphate and other phosphates and anions from the cells. This sensitive (LOD 0.4 μM) fluorescence‐based microscale method compares favorably with the state‐of‐the‐art techniques but can easily be practiced in a high‐throughput screening (HTS) manner. The anion binding and selectivity in aqueous solutions were investigated by NMR and put in context with phosphate binding of the parent calix[4]pyrrole. The microscopic understanding of anion binding by the hybrid receptor was then obtained from a combination of density functional theory (DFT), classical molecular dynamics (MD) with explicit water solvation, and ab initio MD (AIMD) simulations. Correlating the NMR and fluorescence binding data with studies of solvation of the receptor, phosphate anion, and the resulting complex confirms the binding is largely driven by entropic component (TΔS) associated with receptor and anion desolvation.
Hirshfeld Atom Refinement (HAR) and Complementary Bonding Analysis of Lithium m‐Terphenylhydridoborates Containing B−H⋅⋅⋅Li Linkages
Authors: Duvinage Daniel , Malaspina Lorraine A. , Mebs Stefan , Grabowsky Simon , Hupf Emanuel , Beckmann Jens 
Published: October 2024

AbstractThe synthesis and characterization of the lithium m‐terphenylhydridoborates [Li(2,6‐Mes2C6H3)BH3]2 (1), Li(2,6‐Mes2C6H3)2BH2 (2) and Li(OEt2)(2,6‐Mes2C6H3)2BH2 (3) are reported. Hirshfeld Atom Refinement (HAR) of the experimentally obtained molecular structures by single‐crystal X‐ray crystallography allowed the determination of the exact positions of the hydrogen atoms. The bond situations of the various B−H⋅⋅⋅Li linkages were investigated by a complementary bonding analysis using various methods including atoms in molecules (AIM), electron localizability indicator (ELI−D), non‐covalent interaction (NCI) index and the compliance matrix.