bluuebunny/crossref_metadata_2025_split huggingface dataset:
A pilot study for the evaluation of 3D anatomy application ‘Complete Anatomy’ as an additional non‐mandatory study tool for the functional anatomy classes of first year physical therapy students
Authors: Stouthandel Michael E. J. , Van Beek Lena , Van de Velde Joris , Vangestel Carl , Van Hoof Tom 
Published: July 2024

AbstractFor this pilot study, the use of the digital 3D anatomy application Complete Anatomy was evaluated as a non‐mandatory additional study tool throughout the semester. The aim of the study was to investigate if the Complete Anatomy usage time had an effect on final exam grades and how the app was used post‐Covid19. This cross‐sectional study asked first year bachelor/freshman university students of Physical Therapy and Rehabilitation Sciences to fill out a questionnaire to gauge Complete Anatomy usage time, the student's exam results, and how the app was used, for example, in relation to other study tools. A positive correlation was found between the proportion of students that passed the final exam and the number of hours of Complete Anatomy usage (rs (4) = 0.94, p = 0.016). Compared to students who didn't use Complete Anatomy, these positive effects were observed when students used Complete Anatomy for at least 10 h (p = 0.04). The app was well‐used with almost half of the respondents reporting >10 h of usage time. The results from this study provide a good overview of how and how often Complete Anatomy is used. Although a positive correlation between the hours of use and the number of passing grades was found in this pilot study, a future study to prove the causality between these two factors is warranted to further investigate the effect of Complete Anatomy as an additional non‐mandatory study tool.
Zn, Cd and Cu Coordination Polymers for Metronidazole Sensing and for Ullmann and Chan‐Lam Coupling Reactions
Authors: Manna Krishna , Boruah Rishika , Natarajan Srinivasan 
Published: July 2024

AbstractFive compounds, [Zn2(bpe)(BPTA)2(H2O)2] ⋅ 2H2O (1); [Zn(bpe)(BPTA)] (2); [Cd(bpe)(BPTA)H2O] (3); [Cd(BPTA) (bpmh)] ⋅ 2H2O (4); and Cu2(BPTA)2(bpmh)3(H2O)2] ⋅ 2H2O (5) were prepared employing 2,5‐bis(prop‐2‐yn‐1‐yloxy)terephthalic acid (2, 5 BPTA) as the primary ligand and 1,2‐di(pyridin‐4‐yl)ethane (4, 4′ bpe) (1–3) and 1,2‐bis(pyridin‐3‐ylmethylene)hydrazine (bpmh) (4–5) as the secondary ligands. Single crystal studies indicated that the compounds 1, 3 and 5 have two‐dimensional layer structures and compounds 2 and 4 three‐dimensional structures. The luminescence behaviour of the compounds 2 and 3 were explored for the sensing of metronidazole in aqueous medium. The studies indicated that the compounds can detect metronidazole in ppm level both in solution as well as simple paper strips. The Cu compound 5 was found to lose the coordinated water molecule at 100 °C without any structural change. The coordinatively unsaturated Cu‐centre were examined towards the Lewis acidic character by carrying out the Ullmann type C−C homocoupling reaction of the aromatic halide compounds. The compounds, 4 and 5, also have the Lewis basic functionality arising out the =N−N=, aza groups. The bifunctional nature of the coordination polymers (CP) was explored towards the Chan‐Lam coupling reaction between phenyl boronic acid and aniline derivatives in the ethanol medium. In both the catalytic reactions, good yields and recyclability were observed. The present studies illustrated the rich diversity that the transition metal containing compounds exhibit in extended framework structures.
Formation of a Covalent Adduct in Retaining β‐Kdo Glycosyl‐Transferase WbbB via Substrate‐Mediated Proton Relay
Authors: Sagiroglugil Mert , Liao Qinghua , Planas Antoni , Rovira Carme 
Published: July 2024

AbstractThe GT99 domain of the membrane‐anchored WbbB glycosyltransferase (WbbBGT99) catalyzes the transfer of 3‐deoxy‐D‐manno‐oct‐2‐acid (β‐Kdo) to an O‐antigen saccharide acceptor with retention of stereochemistry. It has been proposed that the enzyme follows an unprecedented double‐displacement mechanism involving the formation of covalent adduct between the Kdo sugar and an active site residue (Asp232) that is properly oriented for nucleophilic attack. Here we use QM/MM metadynamics simulations on recently reported crystal structures to provide theoretical evidence for the formation of such adduct and unveil the atomic details of the chemical reaction. Our results support the interpretation made on the basis of X‐ray and mass spectrometry analyses. Moreover, we show that the formation of the β‐Kdo‐Asp232 adduct is assisted by the sugar Kdo‐carboxylate group, which mediates the transfer of a proton from Asp232 towards the phosphate leaving group, alleviating electrostatic repulsion between the two negatively charged carboxylate groups. The computed mechanism also explains why His265, previously proposed to act as a general acid, does not impair catalysis. This mechanism can be extended to other related enzymes, expanding the repertoire of GT mechanisms in Nature.
Advancing Optoglycomics: Two Orthogonal Azobenzene Glycoside Antennas in One Glycocluster–Synthesis, Switching Cycles, Kinetics and Molecular Dynamics
Authors: Friedrich Leon M. , Hartke Bernd , Lindhorst Thisbe K. 
Published: July 2024

AbstractCarbohydrate recognition is essential for numerous biological processes and is governed by various factors within the supramolecular environment of the cell. Photoswitchable glycoconjugates have proven as valuable tools for the investigation and modulation of carbohydrate recognition as they allow to control the relative orientation of sugar ligands by light. In order to advance the possibilities of such an “optoglycomics” approach for the glycosciences, we have synthesized a biantennary glycocluster in which two glycoazobenzene antennas are conjugated to the 3‐ and 6‐position of a scaffold glycoside. Orthogonal isomerization of the photoswitchable units was made possible by the different conjugation of the azobenzene moieties via an oxygen and a sulfur atom, respectively, and the ortho‐fluorination of one of the azobenzene units. This design enabled a switching cycle comprising the EE, EZ and the ZZ isomer. This is the first example of an orthogonally photoswitchable glycocluster. The full analysis of its photochromic properties included the investigation of the isolated glycoazobenzene antennas allowing the comparison of the intra‐ versus the intermolecular orthogonal photoswitching. The kinetics of the thermal relaxation were analyzed in detail. A molecular dynamics study shows that indeed, the relative orientation of the glycoantennas and the distances between the terminal sugar ligands significantly vary depending on the isomeric state, as intended.
Recent Toolboxes for Chemoselective Dual Modifications of Proteins
Authors: Zhao Yiping , Zhang Tianmeng , Zhu Yujie , Yin Juan , Omer Rida , Hemu Xinya , Li Wenyi , Bi Xiaobao 
Published: July 2024

AbstractSite‐selective chemical modifications of proteins have emerged as a potent technology in chemical biology, materials science, and medicine, facilitating precise manipulation of proteins with tailored functionalities for basic biology research and developing innovative therapeutics. Compared to traditional recombinant expression methods, one of the prominent advantages of chemical protein modification lies in its capacity to decorate proteins with a wide range of functional moieties, including non‐genetically encoded ones, enabling the generation of novel protein conjugates with enhanced or previously unexplored properties. Among these, approaches for dual or multiple modifications of proteins are increasingly garnering attention, as it has been found that single modification of proteins is inadequate to meet current demands. Therefore, in light of the rapid developments in this field, this review provides a timely and comprehensive overview of the latest advancements in chemical and biological approaches for dual functionalization of proteins. It further discusses their advantages, limitations, and potential future directions in this relatively nascent area.
Switchable Deep Eutectic Solvents for Sustainable Sulfonamide Synthesis
Authors: Simone Maristella , Pulpito Mara , Perna Filippo Maria , Capriati Vito , Vitale Paola 
Published: July 2024

AbstractA sustainable and scalable protocol for synthesizing variously functionalized sulfonamides, from amines and sulfonyl chlorides, has been developed using environmentally responsible and reusable choline chloride (ChCl)‐based deep eutectic solvents (DESs). In ChCl/glycerol (1 : 2 mol mol−1) and ChCl/urea (1 : 2 mol mol−1), these reactions yield up to 97 % under aerobic conditions at ambient temperature within 2–12 h. The practicality of the method is exemplified by the sustainable synthesis of an FFA4 agonist and a key building block en route to anti‐Alzheimer drug BMS‐299897. A subtle interplay of electronic effects and the solubility characteristics of the starting materials in the aforementioned DESs seem to be responsible for driving the reaction successfully over the hydrolysis of sulfonyl chlorides. The procedure's eco‐friendliness is validated by quantitative metrics like the E‐factor and the EcoScale, with products isolated by extraction or filtration after decantation.
Tandem Mass Spectrometry Approaches for Differentiation and Quantification Pidotimod and Its Three Isomers in the Gas Phase
Authors: Zhang Caiyu , Liu Yang , He Lan , Li Wei 
Published: July 2024

ABSTRACTPidotimod is a chiral drug that possesses two chiral centers, resulting in three isomeric impurities (analytes, A). This study employs electrospray ionization ion trap mass spectrometry (ESI‐MS) through collision‐induced dissociation (CID) to investigate the chiral recognition of pidotimod and its three isomers to eliminate chromatographic separation. Three approaches were explored: (1) Protonated molecules in CID exhibited discriminative potential for diastereomers, with the ability to distinguish between S,S and R,R configurations, albeit with an Rchiral value of ~1.8. However, differentiation between R,S and S,R configurations was not achievable. (2) Alkali adductions (lithium and sodium) only discerned diastereomers. The Rchiral values of the diastereomers obtained from alkali adduct ions were significantly lower than those obtained from protonated ions. (3) Therefore, a third approach was used to address the challenge of distinguishing between R,S and S,R configurations, including the introduction of chiral references (ref) and transition metals (MII) to form metal‐bound complexes [MII(A)(ref)‐H]+. Additionally, we synthesized a novel ligand, 4‐(N‐tert‐butoxycarbonyl [Boc]‐L‐prolinamido)phenol (denoted as ligand A), by modifying N‐t‐Boc‐L‐Pro with 2‐aminophenol, which, in combination with CuII and NiII, enabled simultaneous differentiation of all four isomers. CuII complexes exhibited significant chiral selectivity between R,S and S,R configurations. Density functional theory calculations were performed to further elucidate the stereodynamic behavior and stoichiometry of these ions in the gas phase. These calculations revealed the interaction energy and coordination sites of the precursor ions in the gas phase, correlating well with MS/MS experiment results. Additionally, the logarithm of the CuII complexes' characteristic fragment ion abundance ratio demonstrated a strong linear relationship with enantiomeric excess (ee). This study presents a novel strategy for chiral drug quality control that eliminates chromatographic separation.
Dual‐Regulation of Supramolecular Chirality in Achiral Side‐Chain Azobenzene Liquid‐Crystalline Polymers
Authors: Yuan Chenrong , Shi Ge , Zhang Junle , Zhang Zhenqian , He Yanjie , Zhang Wenjie , Qiao Xiaoguang , Liu Minying , Pang Xinchang 
Published: July 2024

ABSTRACTAzobenzene (Azo) liquid‐crystalline polymers are intriguing due to their unique photo‐induced isomerization and supramolecular chirality. However, clarification on multicomponent chiral induction towards Azo polymers remains ambiguous and challenging. Herein, chiral solvents and amines were employed to control the chiroptical activity of achiral Azo polymers. Methyl L‐/D‐lactate was added as the poor solvent and chiral inducer to achieve the first chiral induction in Azo aggregates. Chiral amines were utilized for the second chiral induction based on the acid–base interactions between the carboxyl groups of polymers and amines. The chiral enhancement and inversion of Azo units could be observed through the synergistic or antagonistic effect between solvents and amines. The impacts of solvent, chemical structures, feed ratio, enantiomeric excess, and temperature on supramolecular chirality were systematically studied. Furthermore, this system displayed the chiroptical switching property and chiral recovery under reversible irradiation.
Lions select larger prey in a Central African protected area with increasingly effective management
Authors: Fraticelli Chiara , Zayed Abdoulaye Abakar , Leirs Herwig , Bauer Hans 
Published: July 2024

AbstractLions and their prey are threatened across most of their range and especially in West and Central Africa. Prey availability influences carnivore densities, social structure, prey preference and home ranges, and changes in prey are important for carnivore management. Scarcity of large prey in many West and Central African ecosystems has been described as leading to a preference for hunting smaller prey in smaller groups. Here we investigated the changes in prey selection of lions in Zakouma National Park (Chad), a protected area in Central Africa that showed significant recovery in wildlife numbers, by collecting feeding data through observations of lions on kills during monitoring drives and GPS cluster points of lion collars. Compared to similar data collected prior to this significant recovery, lions preferred larger prey and fed in larger groups. Our results show that diet shifts due to prey losses can be reversed with restoration of prey populations thanks to improved management, and we speculate that this may be true across large carnivores and across regions.
Formation of Titanosilicate N,N‐dialkyl Carbamates by CO2 Insertion into the [(tBuO)3SiO]3TiNR2 Scaffold
Authors: Pérez‐Pérez Jovana , Gallardo‐Garibay Alfonso , Martínez‐Otero Diego , Hernández‐Balderas Uvaldo , Jancik Vojtech 
Published: July 2024

AbstractMolecular titanosilicates {(tBuO3)3SiO}2Ti(NR2)2 (1, R=Et; 2, R=Me) and {(tBuO3)3SiO}3TiNR2 (TSA1, R=Et; 3, R=Me) were obtained from the reaction between silanol (tBuO3)3SiOH (S1) and titanium amides Ti(NR2)4 (R=Et, R=Me). Additionally, the reaction of 3 and TSA1 with CO2 led to the exclusive formation of carbamates {(tBuO)3SiO}3Ti(O2CNR2) (4, R=Et; 5, R=Me). The molecular structure of 5 confirmed the proposed connectivity and presence of SiO4 and Ti(O2CNR2) units. In compound 4, titanium is coordinated to five oxygen atoms belonging to one bidentate carbamate group and three silicate ligands in a distorted square‐base pyramidal geometry. Also, we have performed DFT calculations and QTAIM analysis to study the distribution of the electron density in the carbamate {(tBuO)3SiO}3Ti(O2CNEt2) (4) and salt {(tBuO)3SiO}3TiO(H2NMe2) 6 which was obtained by the hydrolysis of compound 5.
Feasibility analysis of hybrid photovoltaic, wind, and fuel cell systems for on–off‐grid applications: A case study of housing project in Bangladesh
Authors: Anjum Tahsin , Parvez Mahmud M. A. , Kumar Laveet , El Haj Assad Mamdouh , Ehyaei M. A. 
Published: July 2024

AbstractThis study investigates the viability of hybrid photovoltaic (PV), wind, and fuel cell (FC) systems for on‐grid and off‐grid operations for the Ashrayan‐3 housing project in Bangladesh, with an increased focus on sustainable energy solutions. Motivated by the issue of the delivery of proper and sustainable energy services to remote locations, we conducted an extensive analysis of load demand and found that an average daily demand of 46,176.65 kWh exists, with a peak load of 4852.8 kW. In this research, the HOMER software has been used to make a simulation of five different hybrid system configurations with differing mixes of renewable technologies. From the analyses, the systems based 100% on renewable resources suffer more initial capital costs, with a total net present cost increase of up to 20%, in comparison to conventional systems. On the other hand, the systems give much lower operational costs and cost of energies (COEs) of a minimum of $0.0253/kWh, reported from the on‐grid PV‐based system. On the other hand, the off‐grid PV–FC–wind turbine system showed a COE of $0.286/kWh, along with a decrease in CO2 emissions by about 15,000 kg/year, showing a 30% decrease, compared with on‐grid systems. The results form a basis for the conclusion that such hybrid renewable energy systems are both economically and environmentally feasible. They can reduce COEs by up to 70% in off‐grid systems. This proves that the quality of life and energy security in developing regions will be highly increased, supporting the goals of sustainable development.
Analysis of carbon‐14 discharges from Korean nuclear power plants
Authors: Kim Hwapyoung , Kong Tae Young , Kim Seongjun , Son Jinho , Song Changju , Kim Jiung , Kim Hee Geun 
Published: July 2024

AbstractThe routine practice accompanying the operation of nuclear facilities involves the discharge of radioactive effluents from nuclear power plants (NPPs). Regulation of this discharge to the environment hinges on three criteria: radioactivity concentration, public dose, and radioactivity. Among these, radioactive carbon‐14 holds particular significance as it possesses an extensive half‐life of 5730 years, making it a primary source of radiation dose to communities residing around NPPs. In Korea, the monitoring of carbon‐14 discharges from pressurized water reactors (PWRs) in gaseous effluents has been ongoing since 2012, whereas before 2012, monitoring exclusively focused on carbon‐14 discharges from pressurized heavy water reactors (PHWRs). Analysis of carbon‐14 discharges from Korean PHWRs indicates that their emission constituted less than 1% of total radioactive effluents over the past two decades. In the context of Korean PWRs, carbon‐14 discharge monitoring was absent from 2002 to 2011, resulting in an absence of data regarding such discharges during that period. After introducing carbon‐14 discharge monitoring in gaseous effluents from Korean PWRs, emissions from 2012 to 2021 contributed 3% of the total gaseous effluents. These findings indicate that despite being the primary contributor to public dose, carbon‐14 discharges from NPPs constitute a minor portion of the radioactive effluent discharge.
Proposal of database of radiological characterization for decommissioning nuclear power plants
Authors: Kim Seongjun , Kong Tae Young , Son Jinho , Song Changju , Kim Jiung , Park Jaeok , Kim Hee Geun 
Published: July 2024

AbstractIn Korea, Kori Unit 1 was permanently closed in 2017 and scheduled for decommissioning. Kori Unit 1 is currently scheduled to undergo system decontamination and to be decommissioned by December 2038. Measures to properly control and remove radiological hazards must be established to go through decommissioning a nuclear power plant (NPP). Radiological characterization must precede NPP decommissioning. Radiological characterization generates a lot of data during this process. The consistency of radiological characterization data is important for systematically decommissioning NPPs. However, the data generated from radiological characterization may not be systematically managed because a database of radiological characterizations for Kori Unit 1 has not been properly established. Therefore, this study has proposed a database to be filled during radiological characterization in terms of occupational radiation exposure of personnel and decommissioning waste safety using key performance indicators presented by the International Atomic Energy Agency. From the perspective of occupational exposure, databases have been proposed for operational history investigations, decommissioning source term calculations, and investigation of the level of radiological contamination. From the perspective of the safety of decommissioning waste, databases were proposed for operational history investigation, decommissioning source term calculation, investigation of the level of radiological contamination, and investigation of radiological characteristics of decommissioning waste.
TiO2 nanoparticles: Green synthesis and their role in lessening the damage of Colletotrichum graminicola in sorghum
Authors: Nabi Ghulam , Anjum Tehmina , Aftab Zill‐e‐Huma , Rizwana Humaira , Akram Waheed 
Published: July 2024

AbstractFungal pathogens pose a persistent threat to crop plants, risking global food security. Anthracnose of sorghum caused by Colletotrichum graminicola causes a considerable loss in sorghum production. This study aimed to manage the anthracnose disease in sorghum using green‐synthesized TiO2 nanoparticles using pomegranate peel and to assess their impacts on the agroeconomic attributes of sorghum. Synthesized TiO2 nanoparticles showed strong dose‐dependent antifungal activity against C. graminicola and significantly reduced mycelial radial growth, comparable to commercial fungicides. Foliar application of TiO2 at concentrations of 150 and 200 ppm reduced the disease index >60% in pot trials. Additionally, the effect of TiO2 NPs on the growth and yield of sorghum plants and the possible mechanism(s) behind the suppression of anthracnose disease were deciphered. TiO2 NPs also improved shoot and root length, biomass accumulation, penile size, number of grains, and grain weight in sorghum plants infected with C. graminicola. Application of TiO2 NPs significantly increased the content of defense‐related biochemicals, including total phenolic contents, activities of defense‐related enzymes (PO, PPO, and PAL), photosynthetic pigments (total chlorophyll contents and carotenoids), and total protein contents. Collectively, our study verified the potential of green‐synthesized titanium dioxide nanoparticles to suppress anthracnose disease by activating a defense system and stimulating growth and yield promotion under pathogen stress.
Effects of fermentation time, baking, and storage on ochratoxin A levels in sourdough flat bread
Authors: Özdemir Nazlı , Gül Hülya 
Published: July 2024

AbstractOchratoxin A (OTA), which is one of the most important mycotoxins in terms of human health, can be found in cereal products such as bread, “bazlama” (traditional flatbread), and pita bread, as well as cereals such as wheat, barley, and corn. This study aimed to determine the effect of different fermentation times, baking, and storage for various periods on the presence of OTA in sourdough bazlama. Bazlama flour was contaminated with OTA concentrations of 5 and 10 μg/kg. After two different fermentation times (1.5 and 3 h), baking at 300 ± 5°C, and storage at room temperature (25 ± 2°C) for 0, 5, and 10 days, the change in OTA levels of bazlama samples was determined by the high‐performance liquid chromatography with fluorescence detector (HPLC‐FLD) method. The effect of different storage periods on the presence of OTA is insignificant. Although a general decrease in OTA level has been determined, it has been found that long‐term fermentation (at least 3 h) was more effective, especially in flours with a high concentration (10 μg/kg) of OTA contamination. It has been determined that bazlama made from contaminated flours with OTA levels of 5 and 10 μg/kg contained OTA levels exceeding 3 μg/kg when long‐term fermentation was not used. This is the maximum permitted limit set by the Turkish Food Codex and the European Commission, indicating that it is not suitable for consumption in this position.