bluuebunny/crossref_metadata_2025_split huggingface dataset:
Probing the Electric Field Response of a Water Molecule Confined in Small Carbon Nanocages: A Density Functional Theory Investigation
Authors: Rai Smita , Rai Dhurba 
Published: September 2024

AbstractWe consider a water molecule under tight confinement in the small‐sized fullerenes (C
, C
, C
) within the density functional theory (DFT) calculations with suitable exchange‐correlation functionals. Such nanoscopic molecular cages provide an ideal setup to study their characteristic properties not present in the condensed phase. The water molecule entirely loses its feature of typical water when it is confined in small fullerenes of size equal to C
or smaller, in which the asymmetric O−H stretching vibration occurs at a lower wavenumber than the symmetric stretching. We study the response of the confined water molecule to the applied electric fields in terms of change in geometrical parameters, NMR spin‐spin coupling constants, dipole moment, HOMO‐LUMO (HL) gap, and vibrational frequency shift. The electric field shielding property of small‐sized fullerene cages is explored and found to be strongly correlated with the HL gap. Since the electric field modulates the gap to decrease generally, shielding efficiency varies with field strength, thereby making large fields better shielded than small fields for the small penetration factor at large fields. The results that hold significance for technological applications are discussed.
Coadsorption of ZnTPP and 2HMCTPP on Rutile TiO2(110)
Authors: Muth Maximilian , Wolfram Alexander , Steinrück Hans‐Peter , Lytken Ole 
Published: September 2024

AbstractPure zinc tetraphenylporphyrin (ZnTPP) adsorbs on rutile TiO2(110) as flat‐lying molecules, mostly interacting with the surface through weak van‐der‐Waals interactions. Pure monocarboxyphenyl triphenylporphyrin (2HMCTPP) forms a covalent bond to the rutile TiO2(110) surface through the carboxylic acid group, yielding densely‐packed layers of upright‐standing molecules. If given the chance, 2HMCTPP could therefore be expected to displace the weaker‐bonding ZnTPP molecules. However, if 2HMCTPP is deposited on top of a ZnTPP layer, a coadsorption structure instead forms, with the carboxylic‐acid groups of the 2HCMTPP molecules bonding to titanium atoms of the surface exposed by gaps between the molecules in the flat‐lying ZnTPP adsorption structure.
Dielectric‐Controlled Ultrafast Twisted Intramolecular Charge‐Transfer VS trans to cis Isomerization Pathways in a Push‐Pull Stilbene: Global Analysis Perspectives
Authors: Dhamija Shaina , K. De Arijit 
Published: September 2024

AbstractWe explore excited‐state dynamics of 4,4’‐dimethylaminonitrostilbene (DNS), a push‐pull stilbene, undergoing twisted intramolecular charge transfer and/or trans to cis isomerization, which is dependent on solvent polarity. We show how global analysis of femtosecond pump/broadband‐probe data aids in elucidating the involvement of interconverting conformers and/or isomers, and the timescales associated with such interconversion, often unexplored in single‐wavelength kinetic analysis.
Synergizing lean management and circular economy: Pathways to sustainable manufacturing
Authors: Sasso Ricardo Aparecido , Filho Moacir Godinho , Ganga Gilberto Miller Devós 
Published: September 2024

AbstractOur research focuses on integrating circular economy (CE) and Lean Management (LM) within the manufacturing sector, a proactive response to the escalating pressures of globalization, environmental sustainability, and market competition. Through a comprehensive systematic literature review, the research uncovers how CE principles can fortify and enrich LM practices, the role of LM in facilitating a transition towards CE, their combined impact on manufacturing performance, and the crucial environmental factors influencing this integration. The findings underscore that CE principles significantly strengthen LM practices by advocating waste minimization and resource optimization, thereby contributing to operational efficiency and sustainability. Conversely, LM aids the transition to a CE by optimizing resource use and minimizing waste, aligning with sustainability goals. LM supports recycling and remanufacturing by employing Just‐in‐Time and value stream mapping methodologies, augmented by Industry 4.0 technologies for seamless CE integration. Despite challenges like integration barriers and the need for organizational change, the synergy between CE and LM offers substantial benefits for environmental performance, operational efficiency, and competitive advantage. Our paper enriches academic knowledge and provides practical applications in sustainable manufacturing practices, offering a roadmap for organizations striving for sustainable operational excellence. Moreover, it also paves the way for future studies to further explore the synergistic potential of CE and LM through empirical studies, quantitative analyses, and the exploration of Industry 4.0 technologies.
Extending the boundaries of financial reporting in the extractive industries: Insights from bibliometric analysis
Authors: Centorrino Giovanna , Naciti Valeria , Rupo Daniela 
Published: September 2024

AbstractFinancial reporting in extractive industries (EIs) is a crucial function that warrants further attention in the literature. Previous studies have identified several issues related to financial reporting quality, its impact on stock prices, and the relationship between financial reporting and corporate governance. However, significant gaps remain in understanding the impact of the extractive industry's unique characteristics and the role of regulators in enhancing financial reporting practices. This study aims to illuminate the research trajectory affecting extractive firms by describing the state‐of‐the‐art regarding related accounting standards through a mapping of currently accessible studies. To achieve this, we applied a bibliometric analysis methodology. Bibliometric techniques provide a quantitative approach for objectively assessing literature, offering a comprehensive overview of influential authors, journals, themes, and countries within a specific research field. This approach also facilitates the identification of research trends and the prediction of future developments. The study highlights the growing demand for sustainability reports as the primary formalized means for companies to disclose their sustainable development efforts. Research on sustainability reporting in the mining sector underscores the importance of integrated sustainability reporting, with a focus on understanding the evolution and advancement of reporting methodologies across all dimensions of corporate social responsibility.
ANKRD1 aggravates renal ischaemia‒reperfusion injury via promoting TRIM25‐mediated ubiquitination of ACSL3
Authors: Han Shangting , Guo Jiayu , Kong Chenyang , Li Jun , Lin Fangyou , Zhu Jiefu , Wang Tianyu , Chen Qi , Liu Yiting , Hu Haochong , Qiu Tao , Cheng Fan , Zhou Jiangqiao 
Published: September 2024

ABSTRACTBackgroundRenal ischaemia‒reperfusion injury (IRI) is the primary cause of acute kidney injury (AKI). To date, effective therapies for delaying renal IRI and postponing patient survival remain absent. Ankyrin repeat domain 1 (ANKRD1) has been implicated in some pathophysiologic processes, but its role in renal IRI has not been explored.MethodsThe mouse model of IRI‐AKI and in vitro model were utilised to investigate the role of ANKRD1. Immunoprecipitation‐mass spectrometry was performed to identify potential ANKRD1‐interacting proteins. Protein‒protein interactions and protein ubiquitination were examined using immunoprecipitation and proximity ligation assay and immunoblotting, respectively. Cell viability, damage and lipid peroxidation were evaluated using biochemical and cellular techniques.ResultsFirst, we unveiled that ANKRD1 were significantly elevated in renal IRI models. Global knockdown of ANKRD1 in all cell types of mouse kidney by recombinant adeno‐associated virus (rAAV9)‐mitigated ischaemia/reperfusion‐induced renal damage and failure. Silencing ANKRD1 enhanced cell viability and alleviated cell damage in human renal proximal tubule cells exposed to hypoxia reoxygenation or hydrogen peroxide, while ANKRD1 overexpression had the opposite effect. Second, we discovered that ANKRD1's detrimental function during renal IRI involves promoting lipid peroxidation and ferroptosis by directly binding to and decreasing levels of acyl‐coenzyme A synthetase long‐chain family member 3 (ACSL3), a key protein in lipid metabolism. Furthermore, attenuating ACSL3 in vivo through pharmaceutical approach and in vitro via RNA interference mitigated the anti‐ferroptotic effect of ANKRD1 knockdown. Finally, we showed ANKRD1 facilitated post‐translational degradation of ACSL3 by modulating E3 ligase tripartite motif containing 25 (TRIM25) to catalyse K63‐linked ubiquitination of ACSL3, thereby amplifying lipid peroxidation and ferroptosis, exacerbating renal injury.ConclusionsOur study revealed a previously unknown function of ANKRD1 in renal IRI. By driving ACSL3 ubiquitination and degradation, ANKRD1 aggravates ferroptosis and ultimately exacerbates IRI‐AKI, underlining ANKRD1's potential as a therapeutic target for kidney IRI.Key Points/Highlights
Ankyrin repeat domain 1 (ANKRD1) is rapidly activated in renal ischaemia‒reperfusion injury (IRI) models in vivo and in vitro.
ANKRD1 knockdown mitigates kidney damage and preserves renal function.
Ferroptosis contributes to the deteriorating function of ANKRD1 in renal IRI.
ANKRD1 promotes acyl‐coenzyme A synthetase long‐chain family member 3 (ACSL3) degradation via the ubiquitin‒proteasome pathway.
The E3 ligase tripartite motif containing 25 (TRIM25) is responsible for ANKRD1‐mediated ubiquitination of ACSL3.
When Oxybutynin Becomes a Decoy for Oxycodone: A Case Report of Diversion Through Substitution
Authors: Verdiner Ricardo E. , Voils Alissa , Seim Lynsey , Koball Krystal , Verdiner Maxwell , Mardian Aram , Milam Adam J. 
Published: September 2024

ABSTRACTThis case report describes the novel use of oxybutynin and acetaminophen as a substitution for oxycodone for the express purpose of diverting oxycodone in a hospital‐based post‐anesthesia care unit (PACU). The report outlines how the physical properties and pharmacologic effects of non‐controlled medications in the PACU, like oxybutynin, can be visually mistaken and even mimic the side effects of controlled substances like oxycodone. Substituting oxybutynin for controlled substances can circumvent diversion surveillance software. The authors describe how the diversion was identified and the process improvements that should be implemented for proactive identification moving forward.
Beta diversity subcomponents of plant species turnover and nestedness reveal drivers of community assembly in a regenerating subtropical forest
Authors: Guclu Coskun , Luk Chung‐Lim , Ashton Louise Amy , Abbas Sawaid , Boyle Michael J. W. 
Published: September 2024

AbstractSecondary forests represent a significant proportion of global forest cover, with over 70% of forests in East Asia classified as regenerating. While succession has been studied extensively in temperate systems, trajectories of subtropical succession remain poorly characterized in highly disturbed, urban‐adjacent forests. Investigating the additive beta diversity components of turnover and nestedness may reveal community assembly mechanisms driving secondary succession. The present study investigates plant community assembly along a successional gradient from 7 to 70 years following the onset of succession in secondary subtropical forests in Hong Kong, China. Plant survey data for 28 plots were analysed, generating additive Simpsons turnover and nestedness beta diversity metrics. Dissimilarity matrices were generated and modelled as a function of environmental matrices including forest plant community age (years following onset of secondary succession), inter‐community distance (metres), and soil moisture saturation (%) across three elevational bands using generalized dissimilarity models. Nonmetric multidimensional scaling of plant communities was conducted with Bray–Curtis dissimilarity matrices. Inter‐community distance and successional age differentially influenced plant species turnover between lowland and Montane forest types. Models of nestedness found that plot age and soil moisture saturation were significant drivers of nestedness patterns in plant communities across elevational classes. Turnover represented a higher proportion of Sorensen beta diversity than nestedness, while ANOSIM found significant differentiation between plant communities at different successional stages. Turnover patterns suggest a deterministic model of community assembly, with strong patterns of species replacement between communities at fine spatial scales and successional stages, as well as clear compositional shifts between lowland and montane forest types. NMDS analysis and functional compositional assessments suggested a transition from early successional communities with a high proportion of shrub species, to later successional communities with a higher proportion of tree species, with an increase in species turnover with greater age dissimilarity.
Frailty in heart failure according to the presence or absence of wild‐type transthyretin cardiac amyloidosis
Authors: Broussier Amaury , Paugam Marie , Liu Nina , Oghina Silvia , Kharoubi Mounira , Lafont Charlotte , Zaroui Amira , Galat Arnault , Hittinger Luc , Teiger Emmanuel , David Jean Philippe , Bastuji‐Garin Sylvie , Damy Thibaud 
Published: September 2024

AbstractAimsWild‐type transthyretin cardiac amyloidosis (ATTRwt CA) is a common, underdiagnosed cause of heart failure (HF) in the elderly. Concurrent extracardiac amyloid infiltration might be responsible for a specific frailty phenotype. This study aims to compare the prevalence and characteristics of frailty parameters in HF patients, with or without ATTRwt CA.MethodsIn a comparative cross‐sectional study, we prospectively included consecutive HF patients with or without ATTRwt CA (the HF + ATTRwt+ and HF + ATTRwt− groups, respectively) between April 2018 and April 2021. Logistic regression models were used to compare the groups with regard to frailty as assessed using multidimensional geriatric tools.ResultsWe included 123 patients (68 HF + ATTRwt+ and 55 HF + ATTRwt−). The mean age was 80.9 (standard deviation 6.3) years, 87% were male, 34% had left ventricular systolic dysfunction and 34% were New York Heart Association (NYHA) III. Relative to the HF + ATTRwt− group, patients in the HF + ATTRwt+ group were more likely to have shrinking [odds ratios = 2.9 (95% confidence interval, 1.1 to 1.7), P = 0.03], balance disorders [1.8 (1.1 to 2.8), P = 0.02], memory complaints [2.5, (1.0 to 5.9), P = 0.05] and overactive bladder [1.5 (1.1 to 2.2), P = 0.03], independently of age, sex, NYHA class and diabetes status. The proportion of very frail patients was higher (albeit not significantly) in the HF + ATTRwt+ group than in the HF + ATTRwt− group [2.4 (0.9 to 6.9), P = 0.10].ConclusionsATTRwt CA is associated with a specific frailty phenotype. Patients with ATTRwt CA should be screened for frailty and managed collaboratively by cardiologists and geriatricians, with a view to improving quality of life.
Relationship between waist‐to‐height ratio and heart failure outcome: A single‐centre prospective cohort study
Authors: Wang Ping , Zhao Yang , Wang Danni , Wang Boxiang , Liu Hange , Fu Guotao , Tao Ling , Tian Gang 
Published: September 2024

AbstractAimsThis study sought to evaluate the correlation between waist‐to‐height ratio (WHtR) and heart failure (HF) outcomes across different ejection fraction (EF) categories.Methods and resultsA prospective cohort study was conducted at a comprehensive tertiary hospital in China. The participants were categorized by WHtR and EF quartiles. Outpatient or telephone follow‐up occurred every 6 months after the diagnosis of heart failure. The primary endpoint was all‐cause mortality at 48 months. Cox proportional hazard regression analyses were employed to evaluate the association between WHtR and all‐cause mortality. Among 859 enrolled participants, 545 (63.4%) were male, and the mean age was 65.2 ± 11.1 years. After adjusting for age and sex, WHtR demonstrated a strong correlation with both BMI (correlation = 0.703, P = 0.000) and WHR (correlation = 0.609, P = 0.000). Individuals with a high WHtR (≥0.50) had a higher prevalence of hypertension (56.4% vs. 39.6%) and diabetes (26.5% vs. 13.7%), higher levels of TC (3.61 ± 1.55 vs. 3.36 ± 0.90 mmol/L), TG (1.40 ± 0.81 vs. 1.06 ± 0.59 mmol/L), and LDL‐C (2.03 ± 0.85 vs. 1.86 ± 0.76 mmol/L) compared with patients with low WHtR (<0.50). NT‐proBNP levels were inversely correlated with EF values in both low and high WHtR groups. A total of 149 (18.9%) patients died at the conclusion of the follow‐up period. The incidence of all‐cause and cardiovascular death was higher in the low WHtR group compared with the high WHtR group [HRs = 1.83 (1.30–2.58), 1.96 (1.34–2.88), respectively]. There was no significant difference in noncardiovascular mortality or rehospitalization rates between the two groups. Patients with HFrEF/low WHtR exhibited a markedly elevated risk of all‐cause mortality [HR = 2.31; (95% CI: 1.24–4.30)], heart failure mortality [HR = 3.52; (95% CI: 2.92–8.80)], and noncardiovascular mortality [HR = 4.59; (95% CI: 1.19–17.76)] compared with patients with HFrEF/high WHtR. WHtR has a negligible effect on the risk of all‐cause and cardiovascular mortality in heart failure patients with preserved EFs.ConclusionsThe obesity paradox, as delineated by WHtR, is observed in patients with HFrEF, yet absent in those with HFpEF.
Methanol‐Mediated One‐Pot Transformation of Benzonitriles to Five and Six‐Membered Heterocycles: Synthesis and Mechanistic Approach
Authors: Siakavaras Nikos , Kallitsakis Michael G. , Bakalbassis Evangelos G. , Sigalas Michael M. , Lykakis Ioannis N. 
Published: September 2024

AbstractHerein we describe a facile methodology for the synthesis of heterocyclic molecules such as 2‐aryl‐substituted imidazolines, oxazolines and 1,4,5,6‐tetrahydropyrimidines, under one‐pot and metal‐free conditions. A series of electron‐poor substituted benzonitriles were used as starting materials with different available diamines and amino alcohols, producing the desired products in good to high yields within methanol and in the absence of catalyst or additives. This methodology can be easily scaled up to laboratory size of 3 mmol for both five‐ and six‐membered heterocycles. Detailed mechanistic and theoretical studies supported the dual role of methanolic media as solvent and as mediated agent. To shed light on the reaction mechanism, DFT mechanistic studies suggest a distinction in the first step, with the activation of the nitrile by methanol, and the formation of a benzimidamide and/or a benzimidate (observed by NMR) as intermediates. This facile synthetic procedure provides a green, metal‐free, and mild protocol for the synthesis of a series of imidazoline, oxazoline and tetrahydropyrimidine derivatives.
Visible‐Light‐Mediated Copper(I)‐Catalyzed Regiospecific Amino‐Hydroxylation and Amino‐Alkoxylation of Vinyl Arenes
Authors: Singh Baldau , Neeraj Brijbhushan Tiwari , Kumar Krishn , Pandey Piyush , Ganapathy Dhandapani 
Published: September 2024

AbstractAminohydroxylation of alkene is an important method for synthesizing 1,2‐amino alcohols, which are found in natural products, pharmaceutically active compounds, and several marketed drugs. Herein, we report the development of visible‐light mediated copper‐catalyzed aminohydroxylation and aminoalkoxylation of alkenes. In contrast to expensive iridium, ruthenium, or organic‐dyes‐based photocatalysts, this protocol takes advantage of economical copper phenanthroline complex as a photocatalyst for the generation of N‐centred radical from N‐amino pyridinium salt. Furthermore, this protocol features mild reaction conditions, a broad substrate scope, and regiospecific.
Engaging athletes as research participants. A document analysis of published sport science literature
Authors: Mitchell Lachlan , Ratcliff Josie , Burke Louise M. , Forsyth Adrienne 
Published: September 2024

AbstractSport science practitioners utilise findings from peer reviewed research to inform practice. Fewer studies are conducted with high performance athletes, however, than those involving recreationally active participants. Noting that research findings from recreational athletes may not be generalisable to the elite, there is a need to engage the latter cohort in research with better potential to influence health and performance. This study identified methods used to engage and recruit highly trained, elite and world class athletes as research participants. A document analysis was conducted using a purposive sample of peer‐reviewed sport science literature. All articles published in 2022 from 18 highly ranked sport science journals were screened for inclusion. Studies investigating athletes ranked as highly trained/national level or above were included. All details related to participant recruitment were extracted from included articles, with the content being coded and thematically analysed using an interpretivist approach. A total of 439 studies from the 2356 screened were included in the analysis. Five primary themes of recruitment strategies were identified, beneath an overarching strategy of purposeful, convenience sampling. Recruitment themes related to the use of a gatekeeper, the research environment providing convenient access to athletes, promoting the study electronically, utilising professional networks and recruiting at training or competition. Engaging athletes through a gatekeeper is a prominent strategy to involve elite athletes in research. It is suggested that researchers work collaboratively with team or organisation personnel to promote recruitment, creating co‐designed approaches that address issues most relevant to athletes and staff.
Charge variant analysis of monoclonal antibodies by CZE‐MS using a successive multiple ionic‐polymer layer coating based on diethylaminoethyl‐dextran
Authors: Höchsmann Alisa , Dhellemmes Laura , Leclercq Laurent , Cottet Hervé , Neusüß Christian 
Published: September 2024

AbstractThe characterization of the impurities of pharmaceutical monoclonal antibodies (mAbs) is crucial for their function and safety. Capillary zone electrophoresis (CZE) is one of the most efficient tools to separate charge variants of mAbs; however, peak characterization remains difficult, since the hereby used background electrolytes (BGEs) are not compatible with electrospray ionization‐mass spectrometry (ESI‐MS). Here, a method that allows the separation of intact mAb charge variants is presented using CZE‐ESI‐MS, combining a cationic capillary coating and an acidic BGE. Therefore, a successive multiple ionic‐polymer layer coating was developed based on diethylaminoethyl‐dextran–poly(sodium styrene sulfonate). This coating leads to a relatively low reversed electroosmotic flow (EOF) with an absolute mobility slightly higher than that of antibodies, enabling the separation of variants with slightly different mobilities. The potential of the coating is demonstrated using USP mAb003, where it was possible to separate C‐terminal lysine variants from the main form, as well as several acidic variants and monoglycosylated mAb forms. The presented CZE‐MS method can be applied to separate charge variants of a range of other antibodies such as infliximab, NISTmAB (Reference Material from the National Institute of Standards and Technology), adalimumab, and trastuzumab, demonstrating the general applicability for the separation of proteoforms of mAbs.