bluuebunny/crossref_metadata_2025_split huggingface dataset:
Methotrexate conjugated polymeric prodrug encapsulating gold nanoparticles for combined chemo/radiation therapies
Authors: Hooshyar Vahid Amani , Mohammadi Ali , Ghorbani Yadollah , Ebrahimi Hossein Ali , Danafar Hossein , Nosrati Hamed , Rajabi Omid 
Published: April 2024

Among the potent anticancer agents, methotrexate (MTX) is very effective against many different types of cancer cells. Implementation of chemotherapy along with radiotherapy, known as synchronous chemoradiotherapy, can augment the treatment efficacy. In the present study self‐assembled MTX conjugated mPEG‐PCL copolymer encapsulating gold nanoparticles (AuNPs) hybrid (mPEG‐PCL‐MTX@Au) was developed as both drug carrier and radiosensitizer. After successful synthesis and characterization of hybrids with different techniques such as hydrogen nuclear magnetic resonance (HNMR), Fourier transform infrared spectroscopy (FTIR), ultraviolet–visible (UV‐Vis), x‐ray diffraction analysis (XRD), dynamic light scattering (DLS), and transmission electron microscopy (TEM). The anticancer activity of designed system was evaluated with a series of biological assays. TEM image indicate that AuNPs encapsulated by self‐assembled mPEG‐PCL‐MTX NPs. It was found that the micelle of that shown in the TEM image contains nine gold nanoparticles (NPs). The hydrodynamic diameter of mPEG‐PCL‐MTX@Au was 81.40 ± 8 nm. As a result, at acidic pH, which simulates tumor tissue, the most drug release is done compared to neutral pH conditions, which are the physiological conditions of the body. About 70% of the drug was released in acidic pH, while in alkaline pH, it was about 35%. The effectiveness of cancer treatment was significantly improved by using developed NPs, which introduces simultaneous chemotherapy and radiotherapy. MTT and apoptosis assays show that the mPEG‐PCL‐MTX@Au as the final formulation improves the radiosensitivity of the 4T1 breast cancer cells and also remarkably kills breast cancer. Furthermore, the result revealed that designed hybrid system extremely able to produce reactive oxygen species (ROS) within cancer cells. These results offer powerful evidence for the potential capability of mPEG‐PCL‐MTX@Au in radiosensitization of malignant tumors and opens up a new avenue of research in this area.
Sonification methods for enabling augmented data analysis applied to graphene optoelectronics
Authors: Bergren Adam Johan , Beltaos Angela , van Dijk Alexander 
Published: April 2024

AbstractThis paper presents a simple method to transform two‐dimensional data sets into a format that can be easily processed into sound files. These files can be loaded into software wavetable synthesizers to create audible forms of data that can represent complex information. Some background about sonification will be discussed, and the simple method developed here will be applied to graphene optoelectronics. Some key illustrative examples will be used to demonstrate the method, including data sets from previous work on light emission from graphene field effect transistors. We use the sonification method to show how changes in observed phenomena (e.g., light emission intensity and spectral shape) result in changes of the resulting sound (such as the timbre). Demonstrations are included in video format to hear and illustrate the method and resulting effects.
Benzothiazolium‐based NIR AIE photosensitizers with type I and II ROS generation for efficient mitochondria‐targeted photodynamic therapy
Authors: Ma Zhedong , Wang Qi , Cai Ziying , Chen Zuxiao , Li Nan , Zhao Na 
Published: April 2024

AbstractIn this work, a near‐infrared emissive photosensitizer of 3,3‐dimethyl‐N,N‐diphenyl‐2‐(thiophen‐2‐yl)‐3H‐indol‐6‐amine functionlized benzothiazolium (DPITT) was developed. DPITT exhibited aggregation‐induced emission effect and potent type I and II reactive oxygen species generation capacities after white light irradiation. Taking advantage of the cationic feature, DPITT penetrated the cell membrane and selectively accumulated in the mitochondria in living cells. Upon white light irradiation, the photosensitized DPITT was able to induce mitochondrial dysfunction, leading to cell death. Photosensitized DPITT was further applied to disrupt the multicellular tumour spheroids, demonstrating its potential application in inhibiting hypoxic solid tumours.
Development of a pan‐tau multivalent nanobody that binds tau aggregation motifs and recognizes pathological tau aggregates
Authors: McArthur Nikki , Kang Bokyung , Rivera Moctezuma Felix G. , Shaikh Akber T. , Loeffler Kathryn , Bhatt Nemil N. , Kidd Madison , Zupancic Jennifer M. , Desai Alec A. , Djeddar Naima , Bryksin Anton , Tessier Peter M. , Kayed Rakez , Wood Levi B. , Kane Ravi S. 
Published: April 2024

AbstractAlzheimer's disease and other tauopathies are characterized by the misfolding and aggregation of the tau protein into oligomeric and fibrillar structures. Antibodies against tau play an increasingly important role in studying these neurodegenerative diseases and the generation of tools to diagnose and treat them. The development of antibodies that recognize tau protein aggregates, however, is hindered by complex immunization and antibody selection strategies and limitations to antigen presentation. Here, we have taken a facile approach to identify single‐domain antibodies, or nanobodies, that bind to many forms of tau by screening a synthetic yeast surface display nanobody library against monomeric tau and creating multivalent versions of our lead nanobody, MT3.1, to increase its avidity for tau aggregates. We demonstrate that MT3.1 binds to tau monomer, oligomers, and fibrils, as well as pathogenic tau from a tauopathy mouse model, despite being identified through screens against monomeric tau. Through epitope mapping, we discovered binding epitopes of MT3.1 contain the key motif VQIXXK which drives tau aggregation. We show that our bivalent and tetravalent versions of MT3.1 have greatly improved binding ability to tau oligomers and fibrils compared to monovalent MT3.1. Our results demonstrate the utility of our nanobody screening and multivalent design approach in developing nanobodies that bind amyloidogenic protein aggregates. This approach can be extended to the generation of multivalent nanobodies that target other amyloid proteins and has the potential to advance the research and treatment of neurodegenerative diseases.
Rosa laevigata Polysaccharides Ameliorate Dextran Sulfate Sodium‐Induced Ulcerative Colitis of Beagles through Regulating Gut Microbiota
Authors: Peng Song , Lu Xuanqi , Lin Fangzhu , Mao Ningning , Yu Lin , Zhu Tianyu , He Jing , Yang Yang , Liu Zhenguang , Wang Deyun 
Published: April 2024

AbstractRosa laevigata Michx. polysaccharides (RLP) have been demonstrated to possess antioxidant and anti‐inflammatory properties. However, the mechanisms and efficacy of these polysaccharide components in preventing ulcerative colitis (UC) remain to be elucidated. The efficacy and mechanisms of RLP were investigated in a study that utilized healthy adult beagles to establish a UC model, considering the similarities in gut microbiota between humans and dogs. In the study, the beagle model induced by sodium dextran sulfate exhibited typical symptoms of ulcerative colitis, such as weight loss and diarrhea. All these symptoms and changes were significantly ameliorated through oral supplementation of RLP. Additionally, microbial community analysis based on the 16S rDNA gene revealed that RLP alleviated UC by increasing the abundance of beneficial bacteria and reducing the abundance of harmful bacteria. In conclusion, our study has provided that RLP effectively alleviated colitis by preserving the intestinal barrier and regulating the gut microbiota composition.
Synergistic One‐pot Tandem Combination of Cu and Proline Catalysis: Stereodivergent Synthesis of Chiral Aldols from Primary Alcohols
Authors: López‐Aguilar Marcos , Ramos‐Martín Marina , Ríos‐Lombardía Nicolás , Cicco Luciana , García‐Álvarez Joaquín , Concellón Carmen , del Amo Vicente 
Published: April 2024

AbstractA new stereodivergent one‐pot tandem protocol, which granted diastereo‐ and enantioselective access to chiral aldols by starting from simple primary alcohols, is presented as a proof‐of‐concept. The synergistic combination of a chemoselective Cu(II)‐catalyzed oxidation of primary alcohols into the corresponding aldehydes (without the expected overoxidation into the corresponding carboxylic acids and using simple aerial O2 as co‐oxidant), followed by a concomitant organocatalyzed enantioselective aldol coupling promoted by the system (S)‐proline/HTBD‐BF4 [TBD=1,5,7‐triazabicyclo[4.4.0]dec‐5‐ene], was achieved after fine‐tuning and compatibilizing the conditions required for the successful performance of both catalytic systems. Here, we demonstrated that selection and pairing of both catalysts needs to be extremely judicious to avoid orthogonality, kinetic, concentration or reciprocal poisoning issues. Refinement of the overall tandem protocol allowed us to design a synergistic and stereodivergent protocol which affords comparable or even better diastereoselective results than the organocatalytic system by itself. Finally, the following key factors (from a sustainable point of view) should be highlighted: i) no external VOC solvents are needed during our one‐pot tandem synthetic protocol (by working under neat conditions); and ii) isolation/purification of any intermediate is not required, thus reducing the chemical waste and energy/time costs, simplifying the practical aspects of our synthetic methodology.
Crop management recommendations: Agroptimizer decision support tool vs. local experts
Authors: Mourtzinis Spyridon , Conley Shawn P. 
Published: April 2024

AbstractFarmers are making decisions every year under weather variability, input cost fluctuations, and commodity price uncertainty. Traditional replicated field trials cannot recommend actionable knowledge at the field level accounting for all sources of variability and uncertainty. Decision support tools aim to fill the gap that traditional agricultural research cannot. Agroptimizer (www.agroptimizer.com), a machine learning cloud‐based decision support tool (DST) has a user‐friendly interface that users can easily input field and management information and was designed to identify optimum corn and soybean cropping systems, for maximum yield and profit, across the United States. The recommended management practices of the DST were compared against cropping systems that were generated by University of Wisconsin researchers (called typical hereafter) across Wisconsin between 2021 and 2023. Agroptimizer recommendations for corn resulted in similar yield and profit compared to typical. For soybean, Agroptimizer recommendations resulted in increased yield and similar profit compared to typical. There was no downside yield and profit risk difference between Agroptimizer‐based and typical cropping systems for both crops. Overall results showed that Agroptimizer successfully identified cropping systems that resulted in high yield and profit for both crops suggesting that in the absence of available expert recommendation, it can provide management practices with high yield and profit potential. Agroptimizer is being constantly updated and will be evaluated in additional locations across the United States in subsequent years.
Synthesis, Structure and (Photo)Catalytic Behavior of Ce‐MOFs Containing Perfluoroalkylcarboxylate Linkers: Experimental and Theoretical Insights
Authors: Morelli Venturi Diletta , Sole Notari Maria , Trovarelli Letizia , Mosconi Edoardo , Alothman Asma A. , Molokova Anastasia , Ruser Niklas , Meier Christoph , Achenbach Bastian , Lomachenko Kirill A. , del Giacco Tiziana , Costantino Ferdinando , Stock Norbert 
Published: April 2024

AbstractCerium‐based Metal‐Organic frameworks (Ce‐MOFs) are attracting increasing interest due to their similar structural features to zirconium MOFs. The redox behavior of Ce(III/IV) adds a range of properties to the compounds. Recently, perfluorinated linkers have been used in the synthesis of MOFs to introduce new characteristic into the structure. We report the synthesis and structural characterization of Ce(IV)‐based MOFs constructed using two perfluorinated alkyl linkers. Their structure, based on hexanuclear Ce6O4(OH)412+ clusters linked to each other by the dicarboxylate ions, has been solved ab‐initio from X‐ray powder diffraction data and refined by the Rietveld method. The crystallization kinetics and the MOF formation mechanism was also invesitigated by Synchrotron radiation with XAS spectroscopies (EXAFS and XANES). The MOFs present the same fcu cubic topology as observed in MOF‐801 and UiO‐66, and they showed good stability in water at different pH conditions. The electronic structure of these MOFs has been studied by DFT calculations in order to obtain insights into the density of states structure of the reported compounds, resulting in band gaps in the range of 2.8–3.1 eV. Their catalytic properties were tested both thermally and under visible light irradiation for the degradation of methyl orange (MO) dye.
Temperature‐Induced Sign Inversion of Circularly Polarized Luminescence of Binaphthyl‐Bridged Tetrathiapyrenophanes
Authors: Takaishi Kazuto , Yoshinami Fumiya , Sato Yoshihiro , Ema Tadashi 
Published: April 2024

AbstractD2‐symmetric (R)‐binaphthyl‐bridged pyrenophanes containing thioether bonds were synthesized. The pyrenophanes exhibited the temperature‐induced sign inversion of circularly polarized luminescence (CPL) while maintaining the emission wavelength and reversibility. The Δglum value reached 0.02, and the FL quenching by heat was negligible. The sign inversion of CPL originates from the inversion of intramolecular excimer chirality associated with excitation dynamics. The two pyrenes form a kinetically trapped left‐handed twist excimer at low temperatures, while they form a thermodynamically favored right‐handed twist excimer at high temperatures. The thioether linkers can impart flexibility suitable for the inversion of chirality of the excimers.
Optimization of simulation model adaptability and CFD of particles of Geldart‐B in a gas–solid fluidized bed for silicone monomer synthesis
Authors: Fu Boqiang , Lv Guoqiang , Ren Yongsheng , Ma Wenhui , Gu Guangkai 
Published: April 2024

AbstractThe flow characteristics of gas–solid in fluidized bed reactors constrain or promote the reaction process by affecting gas–solid mixing homogeneity, heat transfer timeliness, and fluidization stability. To improve the production efficiency of silicone monomers, this work shows a comparative analysis of the effects of geometric modelling in different dimensions, flow state, and the interphase exchange coefficient on the characteristics of particles of Geldart‐B in a gas–solid fluidized bed for silicone monomer synthesis based on two‐fluid models (TFM). The results of different dimensional simulations show that the third dimension plays an important role in the bubble behaviour and the particle volume fraction spatial distribution within the fluidization zone, and the three‐dimensional simulation results are closer to the experimental data, and the maximum average error of the simulation results is 4.52% lower than that of the two‐dimensional simulation results. Meanwhile, the flow model has a greater influence on the bubble behaviour during the flow process, whereas the interphase force model has little effect on the flow state of small‐diameter particles. However, for large‐diameter particles, the interphase force model is closely related to the bubble behaviour and the direction and size of the vortex, and the lift model prediction of bubble breakage and coalescence behaviours are higher than the experimental results from the power spectrum results. The inlet velocity has a greater effect on the formation of vortices near the wall; with the same inlet velocity, the more dispersed the particle distribution in the bed, and the more uniform the gas–solid mixing.
Discrete element method study of the mixing and heat transfer behaviour of a binary‐size granular system in a rotating drum
Authors: Jiang Hao , Yang Shiliang , Hu Jianhang 
Published: April 2024

AbstractUnderstanding the internal solid motion and heat transfer behaviour within rotating drums is paramount for their design and operation across various industries. The discrete element method (DEM) is utilized to elucidate the general flow, mixing, and heat transfer characteristics of particles within rotating drums. Following model validation, this study delves into the mixing behaviour and heat transfer patterns of binary‐size particles in the rotating drum, while also assessing the impact of size ratio and rotating speed. The findings reveal that variations in particle size result in noticeable radial segregation, consequently affecting the heat transfer dynamics of solid phase within the system. Higher rotating speeds enhance mixing and dispersion of solid phase but lead to a decrease in the averaged particle temperature. Furthermore, the heat flux exhibits a negative correlation with particle size. Distinct heat transfer behaviours are observed among particles of different sizes in both active and passive areas, with larger particle size ratios exacerbating segregation, potentially impacting final product quality. In summary, these findings offer crucial insights into heat transfer phenomena in rotating drums, aiding in the design and operation of apparatus.
Impact of minimal lumen segmentation uncertainty on patient‐specific coronary simulations: A look at FFRCT
Authors: Fernández‐Martínez Daniel , González‐Fernández María Reyes , Nogales‐Asensio Juan Manuel , Ferrera Conrado 
Published: April 2024

AbstractWe examined the effect of minimal lumen segmentation uncertainty on Fractional Flow Reserve obtained from Coronary Computed Tomography Angiography . A total of 14 patient‐specific coronary models with different stenosis locations and degrees of severity were enrolled in this study. The optimal segmented coronary lumens were disturbed using intra and inter‐operator variations on the segmentation threshold. was evaluated in each case by 3D‐OD CFD simulations. The findings suggest that the sensitivity of to this type of uncertainty increases distally and with the stenosis severity. Cases with moderate or severe distal coronary lesions should undergo either exact and thorough segmentation operations or invasive FFR measurements, particularly if the is close to the cutoff (0.80). Therefore, we conclude that it is crucial to consider the lesion's location and degree of severity when evaluating results.
Statistically Derived Proxy Potentials Accelerate Geometry Optimization of Crystal Structures
Authors: Antypov Dmytro , Collins Christopher M. , Vasylenko Andrij , Gusev Vladimir V. , Gaultois Michael W. , Darling George R. , Dyer Matthew S. , Rosseinsky Matthew J. 
Published: April 2024

AbstractThe crystal structures of known materials contain the information about the interatomic interactions that produced these stable compounds. Similar to the use of reported protein structures to extract effective interactions between amino acids, that has been a useful tool in protein structure prediction, we demonstrate how to use this statistical paradigm to learn the effective inter‐atomic interactions in crystalline inorganic solids. By analyzing the reported crystallographic data for inorganic materials, we have constructed statistically derived proxy potentials (SPPs) that can be used to assess how realistic or unusual a computer‐generated structure is compared to the reported experimental structures. The SPPs can be directly used for structure optimization to improve this similarity metric, that we refer to as the SPP score. We apply such optimization step to markedly improve the quality of the input crystal structures for DFT calculations and demonstrate that the SPPs accelerate geometry optimization for three systems relevant to battery materials. As this approach is chemistry‐agnostic and can be used at scale, we produced a database of all possible pair potentials in a tabulated form ready to use.
Understanding the Solid‐Electrolyte‐Interface (SEI) Formation in Glyme Electrolyte Using Time‐Of‐Flight Secondary Ion Mass Spectrometry (ToF‐SIMS)
Authors: Padwal Chinmayee , Pham Hong Duc , My Hoang Linh Thi , Mundree Sagadevan , Nanjundan Ashok Kumar , Krishnan Syam G. , Dubal Deepak 
Published: April 2024

AbstractLithium‐ion batteries are commonly used for energy storage due to their long lifespan and high energy density, but the use of unsafe electrolytes poses significant health and safety concerns. An alternative source is necessary to maintain electrochemical efficacy. This research demonstrates new safe glyme‐based electrolytes for silica/carbon (SiOx/C) nanocomposite derived from Australian rice husk (RH). The quality of SiOx/C was preserved by using deep eutectic solvent‐based pre‐treatment and single‐step carbonization, which was confirmed through the X‐ray analysis of the crystalline phase of silica. The electrochemical assessment of SiOx/C anode using various glyme‐based electrolytes for LIBs was carried out. Among them, the resultant half cells based on diglyme electrolyte is superior to others with the first discharge capacity at 1274 mAh/g and a reversible discharge capacity of 759.7 mAh/g. Ex‐situ SEM and Time‐of‐Flight Secondary Ion Mass Spectrometry (ToF‐ SIMS) analysis of the electrode indicated that diglyme not only improves the capacity but also sustains the electrode architecture for longer cycle life with more LiF‐based components and also showed the absence of HF components. Importantly, the addition of fluoroethylene carbonate (FEC) additive enhanced the cycling stability. These results provide a new perspective on developing advanced SiOx/C anode using glyme electrolytes for Li‐ion batteries.
The Inorganic Ligand‐Supported Copper Catalyst Catalyzing Alkyne Coupling Reactions
Authors: Deng Mengjie , Xie Ya , Zhou Junting , Shi Da , Han Sheng , Wu Linke , Yu Han 
Published: April 2024

AbstractGlaser‐coupled synthesized 1,3‐diyne can participate in the generation of conjugated polymers and is now widely used in organic and polymer synthesis. Currently, the catalyst in coupling are mostly based on the complexation of noble metals with complex organic ligands, which inevitably increases the research cost and storage difficulty. However, polyoxometalates (POMs), with acidic and redox properties, can be used as an excellent inorganic ligands with low cost and easy storage. In this work, we have synthesized copper catalyst 1, (NH4)4[CuMo6O18(OH)6] with polyoxometalates as inorganic ligands in a facile way and applied them in the coupling of alkynes to obtain (non)symmetrical conjugated 1,3‐diynes in high yields without bases, finally proposing a reasonable reaction path. In addition, the catalyst showed good tolerance to a variety of different groups, further demonstrating its excellent catalytic activity. It is worth mentioning that the catalyst maintained its good structure and activity after six cycles, demonstrating its promising potential for industrial applications. Thus, this paper provides a new strategy for the preparation of (un)symmetrical diynes using polyoxometalates of Cu as catalyst, and also demonstrates the potential of multi‐acid catalyst for organocatalytic applications.