bluuebunny/crossref_metadata_2025_split huggingface dataset:
Forced Degradation Products of Olmesartan Medoxomil and their In Vitro Genotoxicity Assessment by Comet Assay using HEK Cells
Authors: Wankhade Shrutika , Nikhil Pallaprolu , Jain Riya , Mishra Sushmita , Kumarasamy Murali , Ramalingam P. 
Published: April 2024

AbstractThis study designed to characterize major forced degradation products of Olmesartan Medoxomil (OM) and to perform genotoxicity profiling using acid, base, and hydrogen peroxide‐induced stress degradation studies. The isolation of degradation products was conducted on flash chromatography using FlashPure ECOFLEX C18 4 g column with gradient elution and diode array detection‐based fraction collection, and characterized by mass spectrometry. Three impurities (impurity‐1, 2, and 3) were identified with respective m/z values of 447.213, 461.229, and 463.208. The genotoxic potential of impurities was assessed by in silico prediction, and in vitro comet assay using HEK cells. The extent of DNA damage was analyzed using Comet Assay IV imaging software. For impurity‐1, head and tail lengths and their respective total intensities were significantly (p<0.001) larger than those of dimethyl sulfoxide (solvent) control and comparable to positive control. Other parameters such as mean grey level and total area of comet were statistically significant as compared with the solvent and positive controls. Overall, impurity‐1 was a possible genotoxic impurity and a known major degradation product in OM tablet dosage form. In silico prediction also revealed impurity‐1 as toxicity class 3, whilst impurities 2 and 3 were of toxicity class 4.
Silica Nanoparticles Functionalized with an Ionic Liquid: A Green and Efficient Heterogeneous Catalyst for a Cascade Reaction
Authors: Vafaeezadeh Majid , Rajabi Fatemeh , Prosenc Marc H. , Heider Benjamin , Kleist Wolfgang , Thiel Werner R. 
Published: April 2024

AbstractA new strategy for a catalytic C−C bond forming cascade reaction comprising acetal hydrolysis and Knoevenagel condensation is presented here. The heterogeneous nanocatalyst is prepared by immobilizing an ionic liquid on the surface of highly monodisperse silica nanoparticles. This work is the first example of showing that there is no need to use bifunctional acid‐base catalysts for a cascade reaction including the hydrolysis of benzaldehyde dimethyl acetal to benzaldehyde and the subsequent Knoevenagel condensation of the resulting benzaldehyde with malononitrile. It is shown here that these reactions can proceed smoothly with a mono‐functional heterogeneous catalyst that contains a neutral ionic liquid. It has been proposed that such a neutral ionic liquid can “switch on” to an acidic catalyst in conjunction with water. The selected ionic liquid has potentially biodegradability characteristics, which is an important issue to achieve a sustainable catalyst. The simple procedure for preparing both the ionic liquid and the monodisperse silica nanoparticles provides opportunities for a large‐scale synthesis of the catalyst. This work introduces a breakthrough in the design and synthesis of heterogeneous catalysts for acid/base catalyzed cascade organic reactions.
Synthesis, Biological Evaluation and Molecular Docking Study of Novel Benzhydryl Piperazine‐1,2,3‐Triazoline Hybrids
Authors: Al‐Masoudi Najim A. , Jihad Raad S. , Abdul‐Rida Nabeel A. , Al‐Shamari Amer M. J. , Saeed Bahjat , Al‐Masoudi Wasfi A. 
Published: April 2024

AbstractHerein, a novel series of 1,5‐disubstituted‐1,2,3‐triazolines containing 1‐(4‐chlorobenzhydryl) piperazine moiety (8–18) were synthesised and evaluated for their anticancer activity across eight human tumor cell lines. Remarkably, compound 11 substituted with 3‐acetylphenyl group was the most potent anticancer agent against three selected human cancer cell lines (HL‐60, Z138, and DND‐41) with IC50 values of 16.80, 18.50, and 19.20 μM, respectively. In contrast, analogue 10 demonstrated activity against HL‐60, Z138, and DND‐41 cell lines, with IC50 values of 19.90, 18.00, and 18.50 μM, respectively. Moreover, derivative 13 substituted with 4‐bromophenyl moiety displayed activity with IC50=19.90 μM against the DND‐41 cell line. However, all analogues showed IC50 values ranging from 22.95 to 58.45 μM when tested against other investigated cancer cell lines. These findings suggest that derivative 11 holds promise as a potential candidate for synthesizing novel anticancer agents. Furthermore, compounds 8–18 were screened for their antioxidant activity. Molecular docking studies of compound 11 on crystal structures of two proteins, CDK2/cyclin A2 (PDB: 7B7S) and kinase Akt1 PKB alpha (PDB: 4GV1) have been studied.
Aggregation Inducing Reversible Conformational Isomerization of Surface Staple in Au18SR14 Nanoclusters
Authors: Wang Meng , Xia Shan , Jiang Chengjia , He Shuyi , Xia Jianfei , Wang Zonghua , Yuan Xun , Liu Liren , Chen Jishi 
Published: April 2024

AbstractThe conformation of molecules and materials is crucial in determining their properties and applications. Here, this work explores the reversible transformation between two distinct conformational isomers in metal nanoclusters. This work demonstrates the successful manipulation of a controllable and reversible isomerization of Au18SR14 within an aqueous solution through two distinct methods: ethanol addition and pH adjustment. The initial driver is the alteration of the solution environment, leading to the aggregation of Au18SR14 protected by ligands with smaller steric hindrance. At the atomic level, the folding mode of the unique Au4SR5 staple underpins the observed structural transformation. The reversal of staple conformation leads to color shifting between green and orange‐red, and tailors a second emission peak at 725 nm originating from charge transfer from the thiolate to the Au9 core. This work not only deepens the understanding of the surface structure and dual‐emission of metal nanoparticles, but also enhances the comprehension of their isomerization.
Stability of Iodine Species Trapped in Titanium‐Based MOFs: MIL‐125 and MIL‐125_NH2
Authors: Andrade Pedro H. M. , Dhainaut Jérémy , Volkringer Christophe , Loiseau Thierry , Moncomble Aurélien , Hureau Matthieu , Moissette Alain 
Published: April 2024

AbstractTwo titanium‐based MOFs MIL‐125 and MIL‐125_NH2 are synthesized and characterized using high‐temperature powder X‐ray diffraction (PXRD), thermogravimetric analysis (TGA), N2 sorption, Fourier transformed infrared spectroscopy (FTIR), Raman spectroscopy, ultraviolet‐visible spectroscopy (UV–Vis), and electron paramagnetic resonance (EPR). Stable up to 300 °C, both compounds exhibited similar specific surface areas (SSA) values (1207 and 1099 m2 g−1 for MIL‐125 and MIL‐125_NH2, respectively). EPR signals of Ti3+ are observed in both, whith MIL‐125_NH2 also showing ─NH2●+ signatures. Both MOFs efficiently adsorbed iodine in continuous gas flow over five days, with MIL‐125 trapping 1.9 g.g−1 and MIL‐125_NH2 trapping 1.6 g.g−1. MIL‐125_NH2 exhibited faster adsorption kinetics due to its smaller band gap (2.5 against 3.6 eV). In situ Raman spectroscopy conducted during iodine adsorption revealed signal evolution from “free” I2 to “perturbed” I2, and I3−. TGA and in situ Raman desorption experiments showed that ─NH2 groups improved the stabilization of I3− due to an electrostatic interaction with NH2●+BDC radicals. The Albery model indicated longer lifetimes for iodine desorption in I2@MIL‐125_NH2, attributed to a rate‐limiting step due to stronger interaction between the anionic iodine species and the ─NH2●+ radicals. This study underscores how MOFs with efficient charge separation and hole‐stabilizer functional groups enhance iodine stability at higher temperatures.
Advanced discovery mechanisms in model repositories
Authors: Indamutsa Arsene , Di Rocco Juri , Almonte Lissette , Di Ruscio Davide , Pierantonio Alfonso 
Published: April 2024

SummaryAs model‐driven engineering gains traction and poses as the new paradigm for software engineering, it raises a need for efficient approaches and tools to manage, discover, and retrieve relevant modeling artifacts. Hence, industry and academia are conceiving effective ways to store, search, and retrieve heterogeneous model artifacts that employ advanced discovery mechanisms. This paper presents MDEForge‐Search, a novel approach to discovering heterogeneous model artifacts over MDEForge, a distributed cloud‐based model repository. We designed advanced discovery mechanisms that retrieve heterogeneous artifacts within their context (megamodel) and reuse them across model management services. In addition, a domain‐specific approach has been proposed to formulate queries in terms of keywords, search tags, conditional operators, quality model assessment services and a transformation chain discoverer. Finally, the applicability of our approach was assessed in a recommender system modeling framework, which, thanks to the operated integration, can rely on the availability of more than 5000 model artifacts currently persisted in our cloud‐based model repository.
Good water governance through cultural evolution along river basins: The role of UNESCO heritage sites and intangible cultural heritage
Authors: Khan Shahbaz 
Published: April 2024

Highlights

Effective water governance is essential for sustainable management of water resources, particularly within river basins where diverse stakeholders intersect.
Cultural evolution along these river systems has profoundly influenced water governance practices.
UNESCO heritage sites and intangible cultural heritage play a pivotal role in preserving traditional knowledge and practices related to water management.
By recognizing and learning from UNESCO sites, we can enhance contemporary water governance strategies.
As water experts, we recognize that the preservation of cultural heritage is inseparable from effective water governance. Let us continue to celebrate and protect these invaluable resources.
Riemann–Hilbert approach, dark solitons and double‐pole solutions for Lakshmanan–Porsezian–Daniel equation in an optical fiber, a ferromagnetic spin or a protein
Authors: Chen Su‐Su , Tian Bo , Tian He‐Yuan , Hu Cong‐Cong 
Published: April 2024

AbstractInverse scattering transform for the defocusing Lakshmanan–Porsezian–Daniel equation with nonzero boundary condition is constructed via the Riemann–Hilbert approach. Since poles of the associated reflection coefficient are simple, ‐dark soliton solutions corresponding to simple poles are constructed. For ‐dark soliton solutions, results show that the soliton amplitude and width are not affected by the strength of the higher‐order linear and nonlinear effects , but soliton velocity has a linear correlation with ; the interactions between the two‐dark solitons and among the three‐dark solitons are elastic and experience phase and position shifts. Besides, asymptotic analysis of the double‐pole solutions for the focusing Lakshmanan–Porsezian–Daniel equation with nonzero boundary condition is presented. Different from ‐dark soliton solutions which locate in the straight lines and experience position shift after the interaction, the double‐pole solutions diverge from each other logarithmically and experience no position shift after the interaction.
Technical Appendix: Quantifying the Impact of Economic Outcomes
Authors: Joffe Michael 
Published: April 2024

AbstractConstruction of the IEO will involve some methodological and practical challenges, but this has been true also with GDP, and statistical agencies have routinely solved the issues that have arisen in that context.The inclusion criteria and weights for the IEO are based on estimates of the magnitude of the causal contribution of each candidate item to health and/or subjective wellbeing. Ideally, these would be derived from a comprehensive evidence base, but this will require development work. Initially, reliance will need to be placed on expert opinion where the evidence base is inadequate for this purpose.Calculation of the magnitude of the causal effect is based on the population attributable fraction, a standard epidemiological measure. This requires a value for the causal relative risk of each variable, adjusted for the effects of the others. The formula for this calculation is given, and explained, for a single exposure and for multiple exposures, for new cases (counts) or alternatively for the timing of deaths—the interval by which a death is brought forward, using survival analysis.The latter formula for years of life lost (YLL) can readily be extended to cover a reduction in the health-related quality, rather than the length, of life. This draws on the well-established literature on Disability-Adjusted Life Years (DALYs), which contains values for the severity of the loss of functional health due to disability or disease in terms equivalent to loss of life duration—e.g. diabetic foot is counted as 0.20, meaning that the value of five years living with that condition is considered equivalent to four years without it. The same calculation can be performed for subjective wellbeing using Wellbeing-Adjusted Life Years, and in principle these can be combined with health loss (DALYs) resulting in what I call D/WALYs.Each IEO component, such as illiteracy or insecure livelihood, is likely to play a causal role in various different types of impairments of health and/or subjective wellbeing. These would be combined as the sum of the D/WALYs lost that are attributable to that IEO component. Aggregation of the different IEO components to produce the overall index would start with the calculation of the complements of the scores of each item—for example, if the value is 0.05, its complement is 0.95. The IEO would then be calculated as their geometric mean (as has been used in the Human Development Index). The consequence is that the ideal IEO is 1 (probably best expressed as 100%), with real-life values being less than 1, and with the largest values indicating the most successful economies.
Analysing the contribution of intermittent rivers to beta diversity can improve freshwater conservation in Mediterranean rivers
Authors: Soria Maria , Cid Núria , Ortega Jean , Bini Luis Mauricio , Acosta Raúl , Gutiérrez-Cánovas Cayetano , Rodríguez-Lozano Pablo , Fortuño Pau , Vinyoles Dolors , Gallart Francesc , Prat Narcís , Bonada Núria 
Published: April 2024

AbstractIn Mediterranean climate regions, intermittent rivers (IRs) harbor highly dynamic communities with species and trait composition changing over time and space. Simultaneously considering multiple biodiversity facets and a spatiotemporal perspective is, therefore, key to developing effective conservation strategies for these ecosystems. We studied the spatiotemporal dynamics of aquatic macroinvertebrates in rivers of the western Mediterranean Basin by analysing (1) the taxonomic and functional richness and the local contribution to beta diversity (LCBD; measured considering taxonomic and functional facets) of perennial rivers and IRs over five sampling times, and (2) their relation with flow intermittence, local environmental uniqueness, and the number of anthropogenic impacts. Both analyses were also conducted for the subset of data including only IRs to compare values between their flowing and disconnected pool phases. According to our results, taxonomic and functional richness tended to be higher in perennial rivers than in IRs, while taxonomic and functional LCBD tended to be higher in IRs than in perennial rivers. When comparing IR sites over time, higher values of taxonomic and functional LCBD corresponded mostly to their disconnected pool phase. Flow intermittence, the number of anthropogenic impacts and the environmental uniqueness were significant predictors of taxonomic and functional richness, but only flow intermittence was an important predictor of taxonomic LCBD. For the IR-only data subset, disconnected pool permanence was the main predictor explaining spatiotemporal patterns. Our results highlight the importance of IRs to biodiversity conservation of Mediterranean climate rivers, especially during the disconnected pool phase, suggesting that these ecosystems cannot be ignored in conservation planning strategies.
Experimental studies of black holes: status and future prospects
Authors: Genzel Reinhard , Eisenhauer Frank , Gillessen Stefan 
Published: April 2024

AbstractMore than a century ago, Albert Einstein presented his general theory of gravitation (GR) to the Prussian Academy of Sciences. One of the predictions of the theory is that not only particles and objects with mass, but also the quanta of light, photons, are tied to the curvature of space-time, and thus to gravity. There must be a critical compactness, above which photons cannot escape. These are black holes (henceforth BH). It took 50 years after the theory was announced before possible candidate objects were identified by observational astronomy. And another 50 years have passed, until we finally have in hand detailed and credible experimental evidence that BHs of 10 to $$10^{10}$$

10
10

times the mass of the Sun exist in the Universe. Three very different experimental techniques, but all based on Michelson interferometry or Fourier-inversion spatial interferometry have enabled the critical experimental breakthroughs. It has now become possible to investigate the space-time structure in the vicinity of the event horizons of BHs. We briefly summarize these interferometric techniques, and discuss the spectacular recent improvements achieved with all three techniques. Finally, we sketch where the path of exploration and inquiry may go on in the next decades.
Springback prediction using point series and deep learning
Authors: Bingqian Yang , Zeng Yuanyi , Yang Hai , Oscoz Mariluz Penalva , Ortiz Mikel , Coenen Frans , Nguyen Anh 
Published: April 2024

AbstractOne of the main challenges that prevent wide adoption of Single Point Incremental Forming (SPIF) is the geometric accuracy of the process resulting primarily from the effect of springback. There are various expedients that can be adopted to address this, but one of the most common is tool path correction. The challenge is then how best to predict springback so as to implement tool path correction. It is established that springback, to a large extent, is related to the geometry of the part to be manufactured. The proposed mechanism uses a novel point series representation to capture local geometries that then form a global bank of geometries for general use. Each point series can then be associated with a predicted springback value generated using deep or machine learning. Experiments are reported using a Long Short Term Memory (LSTM) model coupled with a Multilayer Perception Network (MLP), and a Support Vector Machine (SVM) regression model. A best R2, “Coefficient of Determination”, of 0.9181 was obtained indicating that the proposed approach provided a realistic solution to the current limitations of SPIF.
Industrially relevant injection moulding apparatus for in situ time-resolving small-angle X-ray scattering measurements
Authors: Costa André A. , Gameiro Fábio , Massano Anabela P. , Arioli Matteo , da Silva Daniel P. , Carreira Pedro , Martínez Juan Carlos , Matias Joao , Martinho Pedro G. , Mateus Artur , Mitchell Geoffrey R. 
Published: April 2024

AbstractThis work presents the design and construction of an automated industrial injection moulding apparatus that can be used with a typical multi-user beamline such as the NCD-SWEET small-angle X-ray scattering at the ALBA Synchrotron Light Source. This apparatus is focused on developing an understanding of how the mould temperature and the injection temperature and pressure affect both the orientation and morphology of the semi-crystalline polymer used to fabricate the injected parts. The system design follows current industrial practice and enables the collection of time-resolved X-ray scattering data at several points within the mould cavity, so we can understand the 4D morphology. In this work we show the effectiveness of the equipment using some results from the injection moulding of a random copolymer of polypropylene and that it can be used with a more demanding material such as polyhydroxybutyrate. This can be seen as the first step toward a multiscale digital twin for injection moulding.
Bacteriocins: potentials and prospects in health and agrifood systems
Authors: Reuben Rine Christopher , Torres Carmen 
Published: April 2024

AbstractBacteriocins are highly diverse, abundant, and heterogeneous antimicrobial peptides that are ribosomally synthesized by bacteria and archaea. Since their discovery about a century ago, there has been a growing interest in bacteriocin research and applications. This is mainly due to their high antimicrobial properties, narrow or broad spectrum of activity, specificity, low cytotoxicity, and stability. Though initially used to improve food quality and safety, bacteriocins are now globally exploited for innovative applications in human, animal, and food systems as sustainable alternatives to antibiotics. Bacteriocins have the potential to beneficially modulate microbiota, providing viable microbiome-based solutions for the treatment, management, and non-invasive bio-diagnosis of infectious and non-infectious diseases. The use of bacteriocins holds great promise in the modulation of food microbiomes, antimicrobial food packaging, bio-sanitizers and antibiofilm, pre/post-harvest biocontrol, functional food, growth promotion, and sustainable aquaculture. This can undoubtedly improve food security, safety, and quality globally. This review highlights the current trends in bacteriocin research, especially the increasing research outputs and funding, which we believe may proportionate the soaring global interest in bacteriocins. The use of cutting-edge technologies, such as bioengineering, can further enhance the exploitation of bacteriocins for innovative applications in human, animal, and food systems.
Gradient Flow of the Sinai–Ruelle–Bowen Entropy
Authors: Jiang Miaohua 
Published: April 2024

AbstractMotivated by an extension to Gallavotti–Cohen Chaotic Hypothesis, we study local and global existence of a gradient flow of the Sinai–Ruelle–Bowen entropy functional in the space of transitive Anosov maps. For the space of expanding maps on the unit circle, we equip it with a Hilbert manifold structure using a Sobolev norm in the tangent space of the manifold. Under the additional measure-preserving assumption and a slightly modified metric, we show that the gradient flow exists globally and every trajectory of the flow converges to a unique limiting map where the SRB entropy attains the maximal value. In a simple case, we obtain an explicit formula for the flow’s ordinary differential equation representation. This gradient flow has close connection to a nonlinear partial differential equation, a gradient-dependent diffusion equation.