bluuebunny/crossref_metadata_2025_split huggingface dataset:
Antiparasitic Activity of Coumarin–Chalcone (3‐Cinnamoyl‐2H‐Chromen‐2‐Ones) Hybrids
Authors: Valencia Sebastián , Quiñones Winston , Robledo Sara , Marín‐Loaiza Juan Camilo , Durango Diego , Gil Jesús 
Published: December 2024

ABSTRACTCoumarin–chalcone hybrids are promising compounds that could be used as lead structures in the fight against parasitic diseases. In this work, 16 hybrids of coumarin–chalcone (3‐cinnamoyl‐2H‐chromen‐2‐ones) were synthesized, and their in vitro biological activity was evaluated against intracellular amastigotes of Leishmania braziliensis and Trypanosoma cruzi, as well as their cytotoxicity in the U‐937 cell line. Compounds (E)‐3‐(3‐(3‐ethoxy‐4‐hydroxyphenyl)acryloyl)‐7‐methoxy‐2H‐chromen‐2‐one (H25) and (E)‐7‐(diethylamino)‐3‐(4‐(methoxyphenyl)acryloyl)‐2H‐chromen‐2‐one (H12) showed the highest antileishmanial activity with EC50 values of 18.6 ± 3.5 and 25.6 ± 0.4 µM, respectively. In general, all 16 compounds exhibited moderate‐to‐high antitrypanosomal activity. The H25 hybrid also demonstrated the greatest antitrypanosomal activity, with an EC50 value of 13.2 ± 0.4 µM. Notably, the H25 hybrid displayed activity similar to that of benznidazole, which is known for its antiparasitic effects against T. cruzi. The results indicated that all compounds met the drug‐like properties criteria. Taking into account the high antiparasitic activity of H25, a molecular docking study with the enzyme trypanothione reductase was performed. The substituent at C7 in the coumarinyl system is an important structural requirement for the antileishmanial and antitrypanosomal activities.
Oligoadenine Strand Functionalized Polyacrylamide Hydrogel Film Exhibiting pH‐Triggered High‐Degree Inverse Shape Deformations
Authors: Yin Mengyuan , Hu Xiaohong , Chen Yu , Liang Hanxue , Shen Yuxin , Guo Weiwei 
Published: December 2024

AbstractSmart shape‐memory DNA hydrogels, which can respond to various types of external stimuli and undergo macroscopic shape deformations, have shown great potential in various applications. By constructing free‐standing films, the deformation and response properties of these hydrogels can be further enhanced, and visualized deformation can be achieved. However, DNA hydrogels that can exhibit rapid and high‐degree shape deformations, such as the inverse shape deformations, are still lacking. Herein, free‐standing oligoadenine strand‐functionalized polyacrylamide hydrogel films were developed that can exhibit reversible and high degree of inverse shape deformation upon cyclic pH changes. The oligoadenine strands exhibit a pH‐stimulated reversible conformational transition between a flexible single‐stranded state and parallel duplex A‐motif structures, resulting in their role change in the film from negatively charged side chains to “head‐to‐head” crosslinking structures, driving a high degree of inverse shape deformation with a relative bending angle change of 223.7 % of the film, which is more than 5 times that of a film driven by pH‐responsive i‐motif structures, facilitating the development of bilayer hydrogel film actuators with potential in flexible sensors and robots.
Protein‐metabolite Interactions Based on Chemical Targeting Methods
Authors: Sun Shuzhe , Li Chuntong , Hou Hongwei , Li Jinghong 
Published: December 2024

AbstractThe importance of the protein‐metabolite interaction network extends beyond its relevance to life sciences focused on proteins, it also profoundly influences its mechanisms related to disease targets, drug screening, and clinical diagnosis and treatment. Research methods targeting protein‐metabolite interaction focus on enhancing the detectable signals of specific interactions by examining the structural characteristics of both proteins and metabolites in conjunction with chemical molecules, playing a crucial role in elucidating the protein‐metabolite interaction network. Consequently, this article outlines several chemical targeting strategies developed in recent years and provides examples of their applications in the discovery and interpretation of new protein‐metabolite interaction pathways. Finally, a brief summary will be presented regarding technological advances, research prospects, and current challenges of protein‐metabolite interaction research.
Using visual methods to further enhance qualitative evidence synthesis
Authors: Silveira Bianchim Mayara , France Emma F. , Noyes Jane 
Published: December 2024

AbstractBackgroundThe use of visual methods in qualitative evidence synthesis (QES) adds a valuable dimension to the synthesis process by enhancing understanding and knowledge generation. Visual methods are currently underused and underreported in QES.MethodsThis is the first study to describe accessible visual methods that support various stages of QES and to show the application of visual methods to a Cochrane QES of 43 studies using meta‐ethnography and systematic review methods. This study also addresses the involvement of stakeholders including the public, practical considerations of equity, diversity, inclusion, and reflexivity in the selection and application of visual methods.ResultsIn a novel approach, the review authors utilized a combination of remote and in‐person visual methods to initiate and develop their synthesis, involving stakeholders throughout the process. The review authors used methods including paper labels, cartoons, infographics, virtual whiteboards, and diagrams. The rigorous use of visual methods in the QES facilitated data visualization, remote analysis meetings, interpretation of extensive data, and meaningful patient and public involvement.ConclusionQES authors are encouraged to consider the use of visual methods, particularly when involving the public in the synthesis process. When selecting visual methods, authors should consider how they align with the study's objectives, suit the stage of synthesis, might enhance analysis, their available resources, and the team's technical skills.
PDA/PMMA Blend Membrane Utilized for the Selective Adsorption and Separation of Heavy Metal Ions
Authors: Yuan Siqi , Li Xiaoqiang , Ding Zongqing , Periyasami Govindasami , Quan Jiaxin , Li Haibing 
Published: December 2024

AbstractThe detrimental effects of heavy metal aqueous pollution are attracting people's attention increasingly. Membrane separation technology plays a pivotal role in the treatment of aqueous pollution due to its low energy consumption and excellent separation effect. Inspired by the strong adhesion of heavy metal ions by the dopamine in mussel protein, we have fabricated the 5 %, 10 %, 20 % and 30 % proportion of polydopamine (PDA)/Polymethyl methacrylate (PMMA) blend membranes with dopamine structure by solvent‐induced phase conversion. I−V current, UV titration and transmission tests examined the membrane's selective adsorption and retention capabilities for Fe3+, Cu2+ and Cr3+. These experiments indicated the different selectivity for Fe3+ of four blend membranes with varying PDA/PMMA fractions. Based on Langmuir's adsorption theory, the 10 % blend membranes exhibited the most outstanding selective adsorption for Fe3+ with an LOD of 4.724×10–9 M. Moreover, the ability to retain Fe3+ is still close to 100 % after 48 h of transmission. This study manifested that the PDA/PMMA blend membrane is capable of adsorbing trace amounts of Fe3+ from water, thereby contributing to aqueous purification.
Electrocatalytic HER Performance of [FeFe]‐Hydrogenase Mimics Bearing M‐salen Moieties (M=Zn, Ni, Fe, Mn)
Authors: Aguado Sergio , Gómez‐Gallego Mar , Casarrubios Luis , Sierra Miguel A. 
Published: December 2024

AbstractThe synthesis and characterization of novel compounds (5‐8) as mimetics of [FeFe]‐hydrogenase, combining two distinct systems capable of participating in hydrogen evolution reactions (HER): the [(μ‐adt)Fe2(CO)6] fragment and M‐salen complexes (salen=N,N′‐bis(salicylidene)ethylenediamine) (M=Zn, Ni, Fe, Mn), is reported. These complexes were synthesized in high yields via a three‐step procedure from N,N′‐bis(4‐R‐salicylidene)ethanediamine) 4 [R=Fe2(CO)6(μ‐SCH2)2NCOCH2O]. Structural analysis through spectroscopic, spectrometric, and computational (DFT) methods confirmed distorted tetrahedral and square‐planar geometries for Zn‐salen and Ni‐salen complexes (5 and 6) respectively, while complexes Fe‐salen 7 and Mn‐salen 8 exhibit square‐based pyramidal structures typical of Fe(III) and Mn(III) high‐spin salen‐complexes. Electrochemical studies revealed different reduction events for [(μ‐adt)Fe2(CO)6] and M‐salen moieties, but the electrocatalytic experiments in TFA demonstrated a clear cooperative effect between these components, especially at higher acid concentrations. Notably, the Ni‐salen (6), Fe‐salen (7), and Mn‐salen (8) complexes exhibit significant reductions in overpotential, highlighting their potential for enhanced catalytic performance.
Chiral Mesostructured Yb3+, Er3+ Codoped CeO2 with Upconverted Circularly Polarized Luminescence
Authors: Wei Hong , Wang Jiao , Han Lu , Duan Yingying 
Published: December 2024

AbstractUpconverted circularly polarized luminescence (UC‐CPL) active organic and organic‐inorganic composite materials have garnered increasing attention due to their vast potential applications in areas such as 3D displays, encryptions, spintronics and optoelectronic devices. However, effective methods for fabricating chiral inorganic materials exhibiting UC‐CPL remain a challenge. Herein, we propose an approach for the synthesis of UC‐CPL active chiral mesostructured CeO2 powders (CMCs) via a hydrothermal growth method, using L/D‐aspartic acid as symmetry‐breaking and structure‐directing agents. Two levels of chirality exist in CMCs: primary nanoplates constructed from nanoparticles and the helical stacking of these nanoplates to form a twisting nanofusiform. Yb3+ and Er3+ ions can be codoped into the CMCs through a one‐step synthesis to achieve UC‐CPL. The 1 % Yb3+, 1 % Er3+ codoped CMCs exhibited absorption‐based optical activities in the range of 350–500 nm, similar to undoped CMCs, and displayed circularly polarized luminescence in the range of 520–610 nm under the excitation by a 980 nm laser. This luminescence is attributable to the energy transfer process between Yb3+ and Er3+. This work may provide new insights into designing chiral photon upconversion inorganic materials.
Improved H2O2 Photogeneration on KBr Doped‐Polymeric Carbon Nitride Via Optimize the Oxygen Reduction Path
Authors: Liu Ziyu , Wang Xinyu , Zhang Pengye , Zhang Haonan , Wang Shuai , Jiao Gaiyan , Wu Wenting , Wu Mingbo 
Published: December 2024

AbstractThe photosynthesis of hydrogen peroxide (H2O2) from oxygen (O2) represents a promising catalytic pathway, the limited efficiency of the oxygen reduction constitutes a primary barrier to enhancing production. In this content, alkali metal potassium (K+) and Br‐doped g‐C3N4 photocatalysts (K‐CN) were successfully constructed by one‐pot method. The introduction of K+ is not only beneficial to the transmission of space charge and the separation efficiency of photogenerated carriers, but also promotes the efficient production of H2O2 by 2e− oxygen reduction reaction. The introduction of Br− promotes O2 converted to triplet state and triggers energy transfer process to increase 1O2 production, O2 adsorption was facilitated through regulating the oxygen evolution (O2→1O2), which is beneficial to the subsequent oxygen reduction process. The results showed that the H2O2 yield of 0.05 K‐CN catalyst reached 26.0 mmol g−1 h−1, which was more than 5 times that of pure g‐C3N4.
A Shape‐Memory and Durable Transparent Polyacrylate Film Integrated by Soft‐Rigid Chains
Authors: Si Jia , Zhu Xingtong , Wei Yun , Li Zhenyu , Xu Jiajun , Ren Xiuyan 
Published: December 2024

AbstractFlexible film in display requires multi‐functional integration, such as stretchability, flexibility, abrasion resistance, transparency, and shape memory. In this paper, a reasonable design strategy of flexible polyacrylate (PA) film with high transparency, shape memory, excellent abrasion resistance and foldability is presented. The PA films are prepared by free radical polymerization of vinyl‐terminated polyurethane (PU) prepolymer as a cross‐linking agent and acrylate monomers in ultraviolet (UV) light. The various acrylate monomers in PA films with different functional groups (e. g. epoxy groups, benzene rings) provide soft‐rigid chains and hydrogen bonds, which improve overall mechanical and optical properties. The experimental results also effectively demonstrate that after folding performance (500 cycles) or abrasion resistance (1000 cycles), the transparency of PA film remained above 91 %. In addition, the PA films with different folded shapes also prove excellent shape memory, which can fix the folded shape at low temperature and then return to the original shape at room temperature. Notably, the PA film is successfully applied to the curved touch screen through drawing, pattern decoding and image magnification in the simulation practical demonstration, fully revealing its great significance as a flexible substrate in the development of future flexible displays.
Block Architectures in 2D Polymer Networks Fabricated via Sequential Copolymerization in a Metal–Organic Framework
Authors: Nishijima Ami , Ximenis Marta , Qiao Shihui , Hosono Nobuhiko , Uemura Takashi 
Published: December 2024

AbstractTwo‐dimensional (2D) polymer network monolayers with novel block architectures were fabricated via sequential copolymerization within a pillared‐layer metal‐organic framework (MOF) that served as the reaction template. The MOF provides a confined 2D nanospace, restricting the crosslinking copolymerization of vinyl monomers to two dimensions. Sequential crosslinking copolymerization of methyl methacrylate and styrene, regulated by the reversible addition–fragmentation chain transfer (RAFT) process, resulted in the formation of 2D block architectures with ‘patchy’ domains consisting of crosslinked poly(methyl methacrylate) and polystyrene segments. Atomic force microscopy revealed that the resulting block monolayers exhibited varied morphologies on substrates, attributed to their intrinsic flexibility in 2D conformation, which facilitated microphase separation of the 2D segments within monolayers, leading to the unique aggregation morphologies. The unprecedented block topology in 2D polymeric monolayers presented in this study introduces a novel strategy for designing 2D polymeric nanomaterials with flexible yet anisotropic properties.
New Inhibitors of β‐1,4‐Galactosyltransferase I Discovered by Virtual Screening
Authors: Kranjc Jaka , Tomašič Tihomir , Pajk Stane , Brinc Matjaž , Pišlar Anja , Anderluh Marko 
Published: December 2024

AbstractSeven different enzymes comprise the galactosyltransferases family, of which β‐1,4‐galactosyltransferase I (β‐1,4‐GALT1) is the major contributor to galactosylation activity in cells. Since abnormalities in galactosylation are associated with many pathophysiological conditions, β‐1,4‐GALT1 is an interesting new target for drug discovery and molecular probe design. There are several known β‐1,4‐GALT1 inhibitors, but most of them suffer from low cell permeability and thus low in vivo activity. In the present work, we describe an in silico screening performed using commercially available virtual compound libraries that led us to the discovery of novel β‐1,4‐GALT1 inhibitors. A virtual screening campaign was performed by docking compound libraries to the binding site of β‐1,4‐GALT1, followed by biological evaluation of selected hits for their β‐1,4‐GALT1 inhibitory activity. The IC50 values were determined for the best performing inhibitors to obtain new chemotypes of β‐1,4‐GALT1 inhibitors.
Coffee and tea consumption and the risk of head and neck cancer: An updated pooled analysis in the International Head and Neck Cancer Epidemiology Consortium
Authors: Nguyen Timothy , Koric Alzina , Chang Chun‐Pin Esther , Barul Christine , Radoi Loredana , Serraino Diego , Purdue Mark P. , Kelsey Karl T. , McClean Michael D. , Negri Eva , Edefonti Valeria , Moysich Kirsten , Zhang Zuo‐Feng , Morgenstern Hal , Levi Fabio , Vaughan Thomas L. , La Vecchia Carlo , Garavello Werner , Hayes Richard B. , Benhamou Simone , Schantz Stimson P. , Yu Guo‐Pei , Brenner Hermann , Chuang Shu‐Chun , Boffetta Paolo , Hashibe Mia , Lee Yuan‐Chin Amy 
Published: December 2024

AbstractIntroductionThe relations between coffee and tea consumption and head and neck cancer (HNC) incidence are unclear. With increasing global HNC burden, this study aims to examine the association between coffee, tea, and HNC.MethodsA pooled analysis of 9548 HNC cases and 15,783 controls from 14 individual‐level case‐control studies was conducted from the International Head and Neck Cancer Epidemiology consortium. Random‐effects logistic regression was used to calculate odds ratios (ORs) and 95% confidence intervals (CIs) for HNC and its subsites, adjusting for sociodemographic and lifestyle factors.ResultsCompared to non–coffee drinkers, drinking >4 cups of caffeinated coffee daily was inversely associated with HNC (OR, 0.83; 95% CI, 0.69–1.00), oral cavity (OR, 0.70; 95% CI, 0.55–0.89), and oropharyngeal cancers (OR, 0.78; 95% CI, 0.61‐0.99). Drinking 3–4 cups of caffeinated coffee was inversely associated with hypopharyngeal cancer (OR, 0.59; 95% CI, 0.39–0.91). Drinking decaffeinated coffee and drinking between >0 to <1 cup daily were inversely associated with oral cavity cancer (OR, 0.75; 95% CI, 0.64–0.87 and OR, 0.66; 95% CI, 0.54–0.81). Drinking tea was inversely associated with hypopharyngeal cancer (OR, 0.71; 95% CI, 0.59–0.87). Daily tea consumption of >0 to ≤1 cup was inversely associated with HNC (OR, 0.91; 95% CI, 0.84–0.98) and hypopharyngeal cancer (OR, 0.73; 95% CI, 0.59–0.91), but drinking >1 cup was associated with laryngeal cancer (OR, 1.38; 95% CI, 1.09–1.74).ConclusionThese findings support reduced HNC risk among coffee and tea drinkers. Future studies are needed to address geographical differences in types of coffee and tea to improve our understanding of the association of coffee and tea and global HNC risk.
Bifunctional Zr‐MgAl Layered Double Hydroxide Catalyst for Sustainable Transfer Hydrogenation of Ethyl Levulinate to γ‐Valerolactone
Authors: Kumar Sahil , Choudhary Priyanka , Sharma Devendra , Krishnan Venkata 
Published: December 2024

AbstractA highly versatile and efficient Zr‐MgAl layered double hydroxide (LDH) catalyst has been developed via coprecipitation technique for the transfer hydrogenation of levulinic acid/ester to high‐value γ‐valerolactone (GVL). Detailed state of the art characterizations of the as‐synthesized catalysts involving the structural, compositional, morphological, and surface area analysis were carried out to determine the relation between the physicochemical features and the catalytic activity. The proposed reaction protocol has been optimized by altering various reaction parameters, such as catalyst amount, temperature, time, and different hydrogen sources to obtain the maximum yield of GVL. In addition, kinetic studies were performed to gain deep insights into the role of Zr in catalytic activity, reaction kinetics, and the activation energy of the thermocatalytic process. The synthesis of GVL from renewable biomass resources promotes circular economy and carbon neutrality, paving the way for future research towards the sustainable production of green solvents.
Phase 1 Studies to Assess Inhaled Seralutinib as a Perpetrator or a Victim of Drug‐Drug Interactions in Healthy Participants
Authors: Li Jianke , Parsley Ed , Cravets Matt , DeNoia Emanuel , Key Cassandra , Mathias Anita 
Published: December 2024

AbstractSeralutinib, an inhaled, small‐molecule tyrosine kinase inhibitor in clinical development for the treatment of pulmonary arterial hypertension (PAH), was evaluated for its potential as a perpetrator or victim of a metabolic and transporter‐based drug‐drug interactions in 2 phase 1 studies. In study 1, 24 participants received a cocktail of probe substrates: caffeine (CYP1A2), montelukast (CYP2C8), flurbiprofen (CYP2C9), midazolam (CYP3A), and pravastatin (OATP1B1/1B3), plus digoxin (P‐gp) with or without seralutinib. In study 2, 19 participants received seralutinib with/without itraconazole, a strong CYP3A inhibitor, or fosaprepitant, a weak CYP3A inhibitor. Geometric least‐squares mean ratios and 90% confidence intervals for maximum observed concentration (Cmax) and area under the plasma concentration‐time curve (AUC) were obtained. Safety was monitored throughout the studies. All adverse events were mild or moderate in severity. Seralutinib coadministration increased AUC for midazolam 3.03‐fold and caffeine 1.32‐fold. The coadministration increased digoxin Cmax 1.28‐fold. Seralutinib did not meaningfully alter Cmax and AUC for montelukast, flurbiprofen, or pravastatin. Fosaprepitant and itraconazole increased seralutinib AUC 1.08‐ and 1.84‐fold, respectively. Seralutinib is a moderate CYP3A inhibitor and a weak CYP1A2 inhibitor; it slightly inhibits P‐gp. Seralutinib exposure is minimally affected by a weak CYP3A inhibitor but is substantially increased by a strong CYP3A inhibitor.
Anisotropy Factor Spectra for Weakly Allowed Electronic Transitions in Chiral Ketones
Authors: Kerber Leon A. , Kreuz Oliver , Ring Tom , Braun Hendrike , Berger Robert , Reich Daniel M. 
Published: December 2024

AbstractQuantum chemical calculations of one‐photon absorption, electronic circular dichroism and anisotropy factor spectra for the A‐band transition of fenchone, camphor and 3‐methylcyclopentanone (3MCP) are reported. While the only weakly allowed nature of the transition leads to comparatively large anisotropies, a proper theoretical description of the absorption for such a transition requires to account for non‐Condon effects. We present experimental data for the anisotropy of 3MCP in the liquid phase and show that corresponding Herzberg–Teller corrections are critical to reproduce the main experimental features. The results obtained with our comprehensive theoretical model highlight the importance of the vibrational degree of freedom, paving the way for a deeper understanding of the dynamics in electronic circular dichroism.
Alkyl 4‐Alkoxyvalerates: Characterization and Application in Pd‐Catalyzed Aminocarbonylation of Iodo(hetero)arene Compounds
Authors: Uzunlu Ince Nuray , Pongrácz Péter , Kollár László , Szilágyi András , Takács Attila , Mika László T. 
Published: December 2024

AbstractThe palladium‐catalyzed aminocarbonylation is one of the most effective methods for the synthesis of carboxamides having great importance. Replacing fossil‐based organic solvents in this routinely used catalytic protocol with biomass‐derived media is crucial for developing environmentally safe alternatives and towards sustainability considerations. In this study, the open‐chain derivatives of bio‐originated substance γ‐valerolactone i. e. alkyl 4‐alkoxyvalerates (alkyl: methyl, ethyl, and propyl) were characterized and tested as potential polar aprotic alternatives of fossil‐based common N,N‐dimethylformamide (DMF) in aminocarbonylation protocols. First, the temperature‐dependent physicochemical properties of alkyl 4‐alkoxyvalerates were determined. Based on their characteristics, methyl 4‐methoxyvalerate (Me‐4MeOV) was selected and introduced in the Pd‐catalyzed aminocarbonylation of iodobenzene and morpholine as a model reaction, and an optimization study was carried out. Using the optimized conditions, several substituted iodobenzenes, as well as heteroaryl iodides, were successfully applied resulting in the target carboxamides selectively in short reaction time. Furthermore, the aminocarbonylation of iodobenzene in the presence of various amines was also accomplished extending the scope of the carboxamides produced in this alternative medium. Considering our observations, such as high conversions (up to 95 %) in short reaction time and selective amide formation, it has been justified that Me‐4MeOV could be an appropriate alternative medium in aminocarbonylation protocols.