bluuebunny/crossref_metadata_2025_split huggingface dataset:
Service‐dominant logic and customer engagement based value proposition framework in peer‐to‐peer accommodation: A two‐study approach
Authors: Ashaduzzaman Md , Thaichon Park , Weaven Scott , Jebarajakirthy Charles , Ross Mitchell , Maseeh Haroon Iqbal , Hoque Imranul 
Published: October 2024

AbstractIn the competitive travel accommodation market, peer‐to‐peer accommodation (P2PA) providers are in desperate need of a value proposition framework that will assist them in guiding the development of an ‘engaged’ customer base. However, currently, the P2PA literature does not provide such a framework that includes a comprehensive list of tangible and intangible values driving customer engagement (CE). Underpinned by the service‐dominant (S‐D) logic theory, we adopted a big data‐based, two study approach to identify these values (and their composites) that drive CE in P2PA. Study 1 was conducted to identify important tangible and intangible values driving customers to engage with P2PA. This qualitative study adopted a text‐mining and sentiment analysis approach which was performed on 499,160 customer reviews. The subsequent quantitative study (Study 2) used a multi‐factor ANOVA analysis (i.e., Automatic Linear Modelling) to examine 19,060 listed houses using their star ratings and other available quantitative data (e.g., accommodation cost, response rate and number of rooms). Our findings present an S‐D logic‐based value proposition framework for enhancing CE in P2PA. This framework shows that customers consider seven tangible‐intangible values (i.e., accommodation, perceived enjoyment, perceived friendliness, perceived convenience, surrounding, perceived response and trustworthiness) in creating three values (i.e., re‐adopt, recommend, and refer P2PA) for P2PA‐platform providers and listed‐houses. Overall, by developing an S‐D logic‐based framework and identifying salient values in P2PA value co‐creation, this research extends both the P2PA literature and S‐D logic theory. We also provide insightful recommendations for P2PA providers.
UPLC‐HRMS/MS Guided Isolation and NMR Investigation of Major Flavonoids from Enarthrocarpus strangulatus Boissier (Brassicaceae) with In Vitro Enzymes Inhibitory Potential
Authors: Hegazi Nesrine M. , El Shabrawy Mona , Aboulthana Wael M. , Ragheb Alia Y. , Ibrahim Lamiaa F. , Marzouk Mona M. 
Published: October 2024

AbstractVarious members of the family Brassicaceae are economically important and traditionally used to treat many disorders. Among the family members, Enarthrocarpus strangulatus Boissier is a common Egyptian species that was rarely studied. Consequently, the current study aims to characterize its phytochemical composition and assess its potential bioactivity comprehensively. A metabolomics approach integrating UPLC‐HRMS/MS‐based molecular networking enabled the dereplication of 91 metabolites, including primary (i. e. organic acids, amino acids, fatty acids, and phospholipids) and secondary metabolites (i. e. glucosinolates, phenolic acids, and flavonoids). Among the 91 annotated features, 13 major metabolites were fully characterized following their isolation and purification. Exclusive of only three flavonoids, all the detected metabolites are described for the first time within this species. Furthermore, the crude extract and four major isolated flavonoids were subjected to in vitro biological screening, including antioxidant, radical scavenging, anti‐diabetic, anti‐Alzheimer's, and anti‐inflammatory activities. It was noticed that nobiletin (61) exhibited the highest antioxidant and anti‐Alzheimer's activities. At the same time, isorhamnetin 3‐O‐glucose (51) showed the highest anti‐diabetic activity compared to the other isolated flavonoids and the total extract itself. Regarding the anti‐inflammatory activity, no obvious differences were detected numerically among all studied flavonoids.
Selenium Enhances Growth, Phenolic Compounds, Antioxidant Capacity in Brassica Oleracea Var. Italica
Authors: Saeedi Mahboobeh , Soltani Forouzandeh , Babalar Mesbah , Wiesner‐Reinhold Melanie , Baldermann Susanne , Mastinu Andrea 
Published: October 2024

AbstractSelenium is a micronutrient element that is beneficial for the growth and development of plants. It has antioxidant, anticancer, and antiviral properties that are essential for human and animal health. Low‐consumption mineral elements such as selenium can be included in the diet from various sources. To investigate the growth and phytochemical attributes of a broccoli cultivar “Heracklion”, an experiment with five levels of selenium concentration (0, 5, 10, 15, 20 mg/L sodium selenate) was carried out in a randomized complete block design with 3 replications in the field condition. With increasing the concentration of sodium selenate in the foliar application, the accumulation of sodium selenate in broccoli increased and the highest amount (1.47 mg/kg dry weight) was measured at 20 mg/L of sodium selenate. The highest amount of photosynthetic pigments in leaves was recorded at 15 mg/L of sodium selenate. In the case of glucosinolates, with increasing selenium concentration up to 20 mg/L concentration, glucoraphanin, 4‐methoxy glucobrassicin, and aliphatic glucosinolates increased in leaves. It could be demonstrated that foliar application of selenium at 10 mg/L led to an improvement of secondary metabolites, especially glucoraphanin, both in leaves and florets, and could also have a positive effect on human nutrition.
Investigation of the Inhibitory Activity of β‐Arbutin and its Analogues on Tyrosinase Based on Molecular Docking and Enzyme Inhibition Kinetics
Authors: Lv Yuxiu , Yao Chuanhui , Han Kangjia , Xie Dong , Xie Sida , Xu Junming , Zhao Ping , Yang Xiaoqin 
Published: October 2024

Abstractβ‐Arbutin, a natural glucoside hydroquinone derivative known for its skin‐whitening properties through tyrosinase inhibition in melanin synthesis, may pose potential risks of allergy and carcinogenicity due to the release of hydroquinone during use. This study explores the inhibitory effects of phenyl‐β‐D‐pyranoglucoside (compound 1), 4‐methoxyphenyl‐β‐D‐pyranoglucoside (compound 2), 4‐hydroxymethylphenyl‐β‐D‐pyranoglucoside (compound 3), and β‐arbutin (compound 4) on tyrosinase using enzyme kinetics, molecular docking, and molecular dynamics simulations. Results show compounds 1, 3, and 4 exhibit competitive inhibition, while compound 2 shows mixed inhibition. Docking analysis reveals phenyl rings of all compounds interact with the enzyme's active site, with compound 3 forming a metal bond with copper ions. MD simulations indicate high stability for compounds 2, 3, and 4, with compound 3 showing the lowest RMSD and compact Rg, suggesting stronger binding. Compound 1 is less stable and less inhibitory. These insights are valuable for designing effective tyrosinase inhibitors.
Ligand‐Induced Folding in a Dopamine‐Binding DNA Aptamer
Authors: Kaiyum Yunus A. , Hoi Pui Chao Emily , Dhar Lakshmi , Shoara Aron A. , Nguyen Minh‐Dat , Mackereth Cameron D. , Dauphin‐Ducharme Philippe , Johnson Philip E. 
Published: October 2024

AbstractAptamers are often employed as molecular recognition elements in the development of different types of biosensors. Many of these biosensors take advantage of the aptamer having a ligand‐induced structure‐formation binding mechanism. However, this binding mechanism is poorly understood. Here we use isothermal titration calorimetry, circular dichroism spectroscopy and NMR spectroscopy to study the binding and ligand‐induced structural change exhibited by a dopamine‐binding DNA aptamer. We analysed a series of aptamers where we shorten the terminal stem that contains the 5' and 3' termini of the aptamer sequence. All aptamers bind dopamine in an enthalpically driven process coupled with an unfavorable entropy. A general trend of the aptamer having a weaker binding affinity is observed as the terminal stem is shortened. For all aptamers studied, numerous signals appear in the imino region of the 1H NMR spectrum indicating that new structure forms with ligand binding. However, it is only when this region of structure formation in the aptamer is brought close to the sensor surface that we obtain a functional electrochemical aptamer‐based biosensor.
Machine Learning Guided Rational Design of a Non‐Heme Iron‐Based Lysine Dioxygenase Improves its Total Turnover Number
Authors: Hunter Wilson R. , Diaz Daniel J. , Damodaran Anoop R. , Bhagi‐Damodaran Ambika 
Published: October 2024

AbstractHighly selective C−H functionalization remains an ongoing challenge in organic synthetic methodologies. Biocatalysts are robust tools for achieving these difficult chemical transformations. Biocatalyst engineering has often required directed evolution or structure‐based rational design campaigns to improve their activities. In recent years, machine learning has been integrated into these workflows to improve the discovery of beneficial enzyme variants. In this work, we combine a structure‐based self‐supervised machine learning framework, MutComputeX, with classical molecular dynamics simulations to down select mutations for rational design of a non‐heme iron‐dependent lysine dioxygenase, LDO. This approach consistently resulted in functional LDO mutants and circumvents the need for extensive study of mutational activity before‐hand. Our rationally designed single mutants purified with up to 2‐fold higher expression yields than WT and displayed higher total turnover numbers (TTN). Combining five such single mutations into a pentamutant variant, LPNYI LDO, leads to a 40 % improvement in the TTN (218±3) as compared to WT LDO (TTN=160±2). Overall, this work offers a low‐barrier approach for those seeking to synergize machine learning algorithms with pre‐existing protein engineering strategies.
Computational Studies and Functional Validation of Eugenol and Ferulic Acid as Inhibitors of Against Enterococcus faecalis Sortase A
Authors: Sharma Prashant , Haldiya Akanksha , Dubey Saumya , Kain Himanshi , Srivastava Vijay Kumar , Srivastava Sandeep Kumar , Kothari S. L. , Kaushik Sanket 
Published: October 2024

AbstractEnterococcus faecalis (E. faecalis) is commonly occurring pathogen associated with nosocomial infections. Infections are difficult to treat because of their multidrug‐resistant (MDR) nature and their tendency to form biofilms. Therefore, it is essential to find alternative medicinal approaches to treatment. In this regard, targeting an important protein for drug development can be an alternative approach. Sortase A (SrtA) is an important enzyme involved in anchoring cell surface‐exposed proteins to the cell envelope. SrtA is present in Gram‐positive bacteria which catalyses the attachment of several virulence factors and other proteins to the cell membrane. It is involved in bacterial pathogenesis, therefore, it's a promising drug target for the development of anti‐microbial drugs targeting cell adhesion, evasion, and biofilm development. To identify SrtA potential inhibitors, we have expressed and purified E. faecalis Sortase A (EfSrtAΔN59). Structural studies using homology modelling along with molecular docking of protein with selected ligand molecules were also done. The results were confirmed by MD simulation experiments. We have also performed functional validation of these compounds on bacterial growth, anti‐biofilm assays and inhibition assays of selected ligands were also done against E. faecalis individually and in synergistic combinations. Results indicated that both Eugenol and Ferulic acid bind to EfSrtAΔN59 with significant interactions and show promising results.
Whole‐Cell Biotransformation for the Preparation of Chromopyrrolic Acid and 5,5′‐dichloro‐Chromopyrrolic Acid in Escherichia coli
Authors: Wang Lingyue , Wei Shilong , Guan Mengtie , Li Yan , Zheng Xikang , Xu Zhengren 
Published: October 2024

AbstractChromopyrrolic acid (CPA) and its congeners are important intermediates for the biosynthesis and synthesis of various dimeric tryptophan natural products. We have constructed two E. coli strains (CPA001/CPA002) harboring a single plasmid carrying genes coding for a combination of two enzymes (LaStaO/LzrO and VioB) that are able to convert L‐tryptophan (L‐Trp)/5‐chloro‐L‐tryotophan (5‐Cl−L‐Trp) to chromopyrrolic acid (CPA)/5,5’‐dichloro‐chromopyrrolic acid (5,5’‐diCl‐CPA). Effect on the production of CPA were evaluated by varying the parameters of strain cultivation and biotransformation process. Under the optimized conditions, up to 325 mg/L of CPA and 275 mg/L of 5,5’‐diCl‐CPA could be obtained by supplementing L‐Trp and 5‐Cl−L‐Trp, respectively, to a working culture of CPA001, or to a phosphate buffer‐resuspended culture of CPA002. The practicability of this whole‐cell biotransformation system could also be served as a potential platform for the preparation of CPA congeners.
Clinical insights and management perspectives in sacrococcygeal teratoma: Beyond the scalpel
Authors: Luitel Anish , Poudel Rasmita , Khan Sajjad Ahmed , Pathak Hiramani , Bhattarai Soorya , Yadav Nitesh , Parajuli Surya Bahadur 
Published: October 2024

Key Clinical MessageSacrococcygeal teratoma (SCT), a rare germ cell malignancy in newborns, necessitates prompt surgical intervention for complete resection. Long‐term follow‐up is crucial for monitoring recurrence and managing potential complications, regardless of histopathological findings, ensuring optimal outcomes and early intervention if needed.
Enhanced Selectivity to Methanol in CO2 Hydrogenation on CuO/ZrO2 Catalysts by Alkali Metal Modification
Authors: Ding Jian , Jiang Ruijun , Hu Shuai , Du Bin , Li Yan , Wang Yerong , Qiao Wei , Wang Zhenfeng , Wang Yanming , Yu Gewen , Guo Xiaohui , Wang Yuqing 
Published: October 2024

AbstractIn order to alleviate the influence of greenhouse effect on global climate change, the effective utilization of CO2 to prepare fine chemicals should be paid more attention to, however, which is greatly blocked by the catalyst with low efficiency. Here, alkali metal (Li, Na, or K) are employed as a modification aid to prepare CuO/ZrO2 catalyst for CO2 hydrogenation to methanol. The effects of alkali metal on physicochemical properties and catalytic activities of CuO/ZrO2 catalyst were studied in detail by the XRD, N2‐physisorption, ICP‐OES, SEM/EDS, H2/N2O/CO2/NH3‐chemisorption, and evaluation test. The results verified that the use of complex combustion method enabled the uniform combination of all components in precursor. High‐temperature calcination (700 °C) further enhanced the strong interaction and synergistic effect between Cu and ZrO2. Most importantly, the introduction of alkali metal effectively altered the structure and catalytic activity of CuO/ZrO2 catalysts. However, the selectivity to methanol increased while the CO2 conversion decreased regardless of different kinds of alkali metal being introduced to the CuO/ZrO2 catalysts. For example, CuO/ZrO2 catalyst modified by K exhibited excellent performance for methanol production that 98.9% selectivity of methanol based on 8.8% conversion of CO2 after 48 h online reaction.
Exploring Electrocatalytic CO2 Reduction Over Materials Derived from Cu‐Based Metal‐Organic Frameworks
Authors: Li Yining , Chowdhury Abhishek Dutta 
Published: October 2024

AbstractThe direct valorization of carbon dioxide (CO2) into value‐added chemicals offers an efficient and attractive approach to promoting carbon neutrality. Among the available methods, the electrocatalytic CO2 reduction reaction (eCO2RR) for producing multicarbon products (C2+) is gaining attention owing to its simplicity. However, achieving selective control over product formation remains a challenge. One key issue is the lack of a reliable correlation between the physicochemical properties of electrocatalytic materials and their activity and selectivity. To address this gap, we conducted a model study in which carbonized CuxZny@C materials, derived from metal‐organic frameworks (MOFs), were synthesized with varying Cu/Zn ratios. The pyrolyzed bimetallic MOFs retained key properties of the original MOFs while also developing new characteristics. These subtle changes in physicochemical properties influenced product selectivity. The findings of our study revealed that higher Zn doping favors the formation of single‐carbon (C1) products, whereas it is less favorable for multicarbon (C2+) products. Optimizing the Cu/Zn ratio was emphasized through characterization techniques, which will help guide the design of improved electrocatalytic systems for the eCO2RR process.
Enhancing Phototoxicity in BODIPY‐Perylene Charge Transfer Dyads by Combined Iodination and Mesylation
Authors: Curley Rhianne C. , Arturo Arellano‐Reyes Ruben , McPherson James N. , McKee Vickie , Keyes Tia E. 
Published: October 2024

AbstractThe uptake and phototoxicity of a family of BODIPY‐perylene charge transfer dyads are compared in live cancer and non‐cancer cell lines to evaluate their performance in imaging and photodynamic therapy (PDT). The impact of iodination and mesylation of the meso position of the compounds on their optical properties, cell uptake and toxicity are compared. Notably, across all derivatives the probes were minimally dark toxic up to 50 μM, (the maximum concentration tested), but exhibited outstanding phototoxicity with nanomolar IC50 values and impressive phototoxic indices (PI, ratio of dark IC50 to light IC50), with best performance for the mesylated iodinated derivative MB2PI, which had a PI of >218 and >8.9 in MCF‐7 cells and tumour spheroids respectively. This is significantly higher than non‐iodinated analogue MB2P in MCF‐7 cells with an observed PI of >109 and slightly higher than MB2PI in spheroids with a PI of >8. This compound also showed interesting emission spectral variation with localisation that responded to stimulation of inflammation. Additional studies confirmed efficient singlet oxygen generation by the BODIPYs, suggesting a Type II mechanism of phototoxicity. Overall, the data indicates that combining charge transfer and iodination is an effective strategy for enhancing phototherapeutic capacity of BODIPY PS.
Preparation, Structure, Reactivity, Lewis Acidic and Fluorescence Properties of Arylpyridine Based Boron C,N‐Chelates Featuring Weakly Coordinating Anions
Authors: Škoch Karel , Buziková Michaela , Hnyk Drahomír , Litecká Miroslava , Kloda Matouš , Kirakci Kaplan , Lang Kamil 
Published: October 2024

AbstractHerein, we present the preparation of a series of electronically and/or sterically distinct borenium‐type species based on a simple 2‐arylpyridine scaffold. Corresponding arylpyridine was firstly subjected to electrophilic borylation (BBr3/i‐Pr2NEt) and formed BBr2 chelate was reduced with LiAlH4 to yield arylpyridine boron dihydride. Elimination of one hydride led to Lewis acidic borenium‐like products. Four methods of hydride elimination were evaluated and influence of counterions on reactivity, Lewis acidic and luminescent properties was assessed both experimentally and computationally. Arylpyridine chelates featuring weakly coordinating counterions exhibit fluorescent properties upon UV irradiation. Several general trends were inferred to modulate emission wavelength and fluorescence quantum yield. Based on our observations, we have devised and prepared borenium‐type fluorophores with yellow‐green fluorescence and quantum yields up to 93 %.
Orthogonal Phase Transfer of Oppositely Charged FeII4L6 Cages
Authors: Matic Ebba S. , Bernard Maylis , Jernstedt Alexandra J. , Grommet Angela B. 
Published: October 2024

AbstractCoordination cages and their encapsulated cargo can be manoeuvred between immiscible liquid layers in a process referred to as phase transfer. Among the stimuli reported to drive phase transfer, counterion exchange is the most widespread. This method exploits the principle that counterions contribute strongly to the solubility preferences of coordination cages, and involves exchanging hydrophilic and hydrophobic counterions. Nevertheless, phase transfer of anionic cages remains relatively unexplored, as does selective phase transfer of individual cages from mixtures. Here we compare the phase transfer behaviour of two FeII4L6 cages with the same size and geometry, but with opposite charges. As such, this study presents a rare example wherein an anionic cage undergoes phase transfer upon countercation exchange. We then combine these two cages, and demonstrate that their quantitative separation can be achieved by inducing selective phase transfer of either cage. These results represent unprecedented control over the movement of coordination cages between different physical compartments and are anticipated to inform the development of next‐generation supramolecular systems.
Energy‐Saving Hydrogen Production from Methanol Electrocatalysis Catalyzed by Molybdenum Phosphide/Nitrogen‐Doped Carbon Polyhedrons Supported Pt Nanoparticles
Authors: Li Jiaojiao , Li Meng , Yang Fulin , Feng Ligang 
Published: October 2024

Comprehensive SummaryImproving the catalytic efficiency and anti‐poisoning ability of Pt‐based catalysts is very critical in methanol electrolysis technology for high‐purity hydrogen generation. Herein, the nitrogen‐doped carbon polyhedrons‐encapsulated MoP (MoP@NC) supported Pt nanoparticles were demonstrated to be effective for methanol electrolysis resulting from the combined advantages. The nitrogen‐doped carbon polyhedrons not only greatly enhanced the conductivity but also effectively prevented the aggregation of MoP to offer Pt anchoring sites. The electronic structure modification of Pt from their interaction reduced the adsorption energy of CO*, resulting in good CO‐poisoning resistance and accelerated reaction kinetics. Specifically, Pt‐MoP@NC exhibited the highest peak current density of 106.4 mA·cm–2 for methanol oxidation and a lower overpotential of 28 mV at 10 mA·cm–2 for hydrogen evolution. Energy‐saving hydrogen production from methanol electrolysis was demonstrated in the two‐electrode systems assembled by Pt‐MoP@NC which required a low cell voltage of 0.65 V to reach a kinetic current density of 10 mA·cm–2 on the glass carbon system, about 1.02 V less than that of water electrolysis.
A Cascade Reaction Triggered by H‐H Steric Hindrance: Dimeric Covalent Organic Frameworks on Au(111) and Dimeric Nanoribbons on Ag(111)
Authors: Fu Boyu , Lu Jianchen , Geng Jianqun , Zhang Yong , Xiong Wei , Niu Gefei , Zhang Yi , Gao Lei , Cai Jinming 
Published: October 2024

Comprehensive SummaryIn on‐surface synthesis, dimers are typically utilized to explore reaction mechanisms or as intermediates in the formation of final products. However, constructing the innovative nanostructures with dimers as building blocks remains challenging. Here, using non‐planar 2,2′,7,7′‐tetrabromo‐9,9′‐biflurenyliden molecules, we have successfully synthesized dimeric covalent organic frameworks (COFs) on the Au(111) surface through a temperature‐controlled cascade reaction. Notably, the H‐H steric hindrance within precursors caused by double bonds leads to selective stepwise debromination during the thermal annealing, which promotes the dimerization through intermolecular Ullmann coupling and cyclodehydrogenation reaction to form COFs primarily constituted by dimer building blocks. Combining scanning tunneling microscopy/spectroscopy and density functional theory calculations, we have precisely confirmed the structural evolution and reaction mechanism. Furthermore, by introducing Ag adatoms to form C−Ag−C intermediates, we have successfully regulated the reaction path and synthesized one‐dimensional nanoribbons with dimers as building blocks. This work not only validates the strategy of synthesizing dimeric nanostructures on different surfaces through cascade reactions induced by precursor design, but also enriches the research field of surface synthesis of COFs and nanoribbons.