bluuebunny/crossref_metadata_2025 huggingface dataset:
Spectrally selective and interleaved water imaging and fat imaging (siWIFI)
Authors: Shin Soo Hyun , Tang Qingbo , Carl Michael , Athertya Jiyo S. , Suprana Arya , Ma Yajun
Published: November 2024

Purpose

To develop a novel imaging sequence that independently acquires water and fat images while being inherently insensitive to motion.

Methods

The new sequence, termed spectrally selective and interleaved water imaging and fat imaging (siWIFI), uses a narrow bandwidth RF pulse for selective excitation of water and fat separately. The interleaved acquisition method ensures that the obtained water and fat images are inherently coregistered. A radial sampling strategy further reduces motion‐induced artifacts. Phantoms with lipid concentrations ranging from 0% to 50% were scanned to measure fat fraction. Moreover, healthy volunteers were scanned to assess the in vivo feasibility of fat fraction measurement at the hip, knee, and liver. In vivo fat fraction measurements were compared with those from vendor‐provided iterative decomposition of water and fat with echo asymmetry and least‐squares estimation (IDEAL) scans. Furthermore, a magnetization transfer (MT) preparation module was incorporated to demonstrate the feasibility of simultaneous measurement of fat fraction and MT ratio utilizing the siWIFI framework.

Results

The phantom fat fractions measured by siWIFI showed excellent correlation with lipid concentrations (R2 = 0.9995, p < 0.0001). In vivo studies demonstrated that the fat fractions obtained from siWIFI were comparable to those from IDEAL. Additionally, siWIFI demonstrates reduced motion artifacts from pulsatile flow in knee imaging compared to IDEAL scans and exhibits less sensitivity to respiratory motion in liver imaging compared to IDEAL scans without breath‐hold. The knee imaging study demonstrated that MT‐prepared siWIFI is capable of generating fat fraction and MT ratio maps simultaneously.

Conclusion

The proposed siWIFI sequence allows selective water–fat imaging and quantification with reduced motion artifacts.
Development of cefepime‐induced encephalopathy in a patient with depression and rectal cancer: A case report
Authors: Yamaguchi Junji , Sadahiro Ryoichi , Wada Saho , Nishikawa Eri , Terada Tatsuto , Nakahara Rika , Matsuoka Hiromichi
Published: November 2024

Background

Cefepime, a fourth‐generation cephalosporin, has neurotoxic side effects such as encephalopathy. Baseline conditions, including blood–brain barrier (BBB) impairment and renal dysfunction, are known to associate with elevated central nervous concentration of cefepime. Although BBB dysfunction occurs with depression or cancer, currently, neither is regarded as a risk factor for cefepime‐induced encephalopathy.

Case Presentation

A 79‐year‐old woman with a history of depression and rectal cancer was hospitalized for a bacterial liver abscess. Brain metastasis and other causes for delirium were excluded, and no renal dysfunction was observed. However, 11 days after cefepime and metronidazole administration, the patient suddenly developed confusion, disorientation, and myoclonus, with no apparent changes on brain magnetic resonance imaging. Electroencephalography revealed a consistent tri‐phasic wave pattern. Clinical symptoms were well consistent with cefepime‐induced encephalopathy; hence, cefepime and metronidazole were discontinued, followed by rapid physical and mental recovery, with no aftereffects.

Conclusions

In terms of BBB dysfunction, depression and cancer might be possible occult risk factors for cefepime‐induced encephalopathy. Doctors need to pay attention to encephalopathy risk when administering cefepime in patients with depression or cancer because the psychiatric symptoms of encephalopathy, depression, and delirium from other causes are often confusing, leading to misdiagnosis and a poor prognosis.
Ni‐Co Bimetallic Catalysts Supported on Mixed Oxides (Sc‐Ce‐Zr) for Enhanced Methane Dry Reforming
Authors: Abasaeed Ahmed E. , Ibrahim Ahmed A. , Fakeeha Anis H. , Bayazed Mohammed O. , Amer Mabrook S. , Abu‐Dahrieh Jehad K. , Al‐Fatesh Ahmed S.
Published: November 2024

Dry methane reforming (DRM) presents a viable pathway for converting greenhouse gases into useful syngas. Nevertheless, the procedure requires robust and reasonably priced catalysts. This study explored using cost‐effective cobalt and nickel combined into a single catalyst with different metal ratios. The reaction was conducted in a fixed reactor at 700 °C. The findings indicate that the incorporation of cobalt significantly enhances catalyst performance by preventing metal sintering, improving metal dispersion, and promoting beneficial metal‐support interactions. The best‐performing catalyst (3.75Ni+1.25Co‐ScCeZr) achieved a good conversion rate of CH4 and CO2 at 46.8 %, and 60 % respectively after 330 minutes while maintaining good stability. The TGA and CO2‐TPD analysis results show that the addition of Co to Ni reduces carbon formation, and increases the amount of strong basic sites and isolated O2− species, and the total amount of CO2 desorbed. These results collectively highlight the potential of cobalt‐nickel catalysts for practical DRM applications and contribute to developing sustainable energy technologies.
An Analysis of Contextual Factors Influencing women's Candidacy in Local Elections: Insights From Italy
Authors: Benati Igor , Falavigna Greta , Sella Lisa
Published: November 2024

Extensive research showed that the gender gap in electoral participation, both active and passive, is linked to cultural and socio‐economic aspects that can combine in diverse ways across different territories, leading to regional disparities. The present study analyzes how such heterogeneity in cultural and socio‐economic conditions interacts with the level of female participation in political competition in Italy, as measured by the proportion of female candidates in municipal elections from 2009 to 2016. Focusing on the gender dimension of candidacy in local elections, the study investigates its territorial determinants, particularly the role of the social and economic context. The research is innovative in two ways. First, it utilizes a large original panel dataset covering gender aspects of electoral candidatures at the municipal level as well as many socio‐economic contextual characteristics. Second, it employs a specification of the Correlated Random Effects Within‐Between model, which allows to disentangle the effect of both time‐variant and time‐invariant information within a panel data framework. Finally, the time period examined is of interest as it encompasses the Italian electoral reform known as Law 215/2012, which introduced a gender list quota at the municipal level. The results of the study suggest that policies to reduce the gender gap must aim not only at introducing quotas for women's representation but also at acting on all those economic and social factors that limit the presence of women in electoral candidacy.
Analytical considerations of the load‐deflection behavior in fibers during a filament winding process
Authors: Steinweller Christina , Hartmann Stefan
Published: November 2024

Filament winding is a manufacturing process used in the construction of fiber composite structures, where a thermoset resin impregnated bunch of fibers is deposited on a rotating mandrel. The evolving stress and strain states due to thermal and mechanical loads during the manufacturing process are of particular interest to avoid subsequent failure of the parts. In this first approach, the mechanical load within the fiber, mainly driven by the pre‐stressed fiber tension, is investigated. Thus, the development of the fiber tension and the pressure on the mandrel as a function of the number of windings is examined. Therefore, models based on the theory of large and small deformations are derived under certain assumptions, resulting in a boundary value problem. In case of large deformations, the boundary value problem using a three‐dimensional formulation based on incompressible, isotropic hyperelasticity does not yield a simple solution. Using a small deformation formulation on the basis of a one‐dimensional consideration an analytical solution can be found. The problems are described in curvilinear coordinates. From the derived models, the required quantities including the fiber tension, the pressure on the mandrel, also as a function of the number of windings, and the fiber elongation can be calculated.
Quantifying uncertainty in neural network predictions of forced vibrations
Authors: Westmeier Tobias , Hetzler Hartmut , Kreuter Daniel Christopher , Seitz Philipp , Chalvatzaki Georgia
Published: November 2024

The prediction of forced vibrations in nonlinear systems is a common task in science and engineering, which can be tackled using various methodologies. A classical approach is based on solving differential (algebraic) equations derived from physical laws ('first principles'). Alternatively, Artificial Neural Networks (ANNs) may be applied, which rely on learning the dynamics of a system from given data. However, a fundamental limitation of ANNs is their lack of transparency, making it difficult to understand and trust the model's predictions. In this contribution, we follow a hybrid modelling approach combining a data‐based prediction using a stabilised Autoregressive Neural Network (s‐ARNN) with a priori knowledge from first principles. Moreover, aleatoric and epistemic uncertainty is quantified by a combination of mean‐variance estimation (MVE) and deep ensembles. Validating this approach for a classical Duffing oscillator suggests that the MVE ensemble is the most accurate and reliable method for prediction accuracy and uncertainty quantification. These findings underscore the significance of understanding uncertainties in deep ANNs and the potential of our method in improving the reliability of predictive nonlinear system modelling. We also demonstrate that including partially known dynamics can further increase accuracy, highlighting the importance of combining ANNs and physical laws.
A brief review of reduced order models using intrusive and non‐intrusive techniques
Authors: Padula Guglielmo , Girfoglio Michele , Rozza Gianlugi
Published: November 2024

Reduced Order Models (ROMs) have gained a great attention by the scientific community in the last years thanks to their capabilities of significantly reducing the computational cost of the numerical simulations, which is a crucial objective in applications like real time control and shape optimization. This contribution aims to provide a brief overview about such a topic. We discuss both a classic intrusive framework based on a Galerkin projection technique and hybrid/non‐intrusive approaches, including Physics Informed Neural Networks (PINN), purely Data‐Driven Neural Networks (NN), Radial Basis Functions (RBF), Dynamic Mode Decomposition (DMD) and Gaussian Process Regression (GPR). We also briefly mention geometrical parametrization and dimensionality reduction methods like Active Subspaces (ASs). Then we test the performance of such approaches in terms of efficiency and accuracy against three academic test cases, the lid driven cavity, the flow past a cylinder and the geometrically parametrized Stanford Bunny. Moreover, we also briefly present some preliminary results related to a more complex case involving an industrial application.
An Overview of the Mechanical Behavior of Nanocomposites Considering the Interphase
Authors: Raoux Nicolas , Benelfellah Abdelkibir , AÏT Hocine Nourredine
Published: November 2024

Over the past decade, nanocomposites with polymer matrices have garnered significant attention for their ability to enhance properties with minimal inclusion volume, thanks to nanoscale reinforcement. The key factor distinguishing them from microcomposites is the interphase, an area of interaction where matrix properties are influenced by the reinforcement. This induces a dependence on particle size that sets nanocomposites apart. Observation of the interphase is achieved through experimental methods like atomic force microscopy (AFM) and numerical approaches such as molecular dynamics (MD) modeling. Indirect determination involves the comparison of experimental results with predictive models, which may be numerical or analytical homogenization schemes. The widely used double inclusion scheme focuses on nanocomposites, but for a comprehensive mechanical behavior prediction, elastic behavior alone is not sufficient. Factors in the matrix (plasticity, viscosity, temperature) and morphology (dispersion, surface treatment, bonding) must be considered. This review explores various methods in the literature that address these aspects.
Impact of Non‐Pharmacological Cognitive Interventions on Real‐World Daily Function in Children With Cancer: A Systematic Review
Authors: L'Hotta Allison J. , Martin‐Giacalone Bailey , Zink Jennifer , Fung Anna , Myers Andrew , Lipsey Kim , Brick Rachelle
Published: November 2024

Childhood cancer survivors (CCS) frequently experience cognitive challenges, which impact their ability to participate in functional activities. This systematic review examines the effects of nonpharmacological cognitive interventions on functional outcomes (e.g., activities of daily living). We systematically searched eight databases (e.g., PubMed, EMBASE) from 2012 to 2023. Two team members independently screened articles and extracted article, intervention, sample characteristics, and outcome data. We assessed intervention reporting with the Template for Intervention Description and Replication. Fourteen studies met inclusion criteria, representing 12 unique trials. Four of the six trials evaluating Cogmed, a computerized working memory training program, demonstrated functional benefits; small to large effects were observed for academic achievement (Cohen's d = 0.28–0.87) and decreased inattention in daily life (d = −0.36 and −0.98). Other interventions included exergaming, math or reading interventions, occupational therapy, and neurofeedback. Less than half of studies reported on intervention personalization (n = 5), fidelity assessment (n = 4), or cost (n = 1). Study heterogeneity limited our ability to meta‐analyze results for functional outcomes. Limited evidence and gaps in quality of intervention reporting are barriers to addressing the cognitive challenges of CCS. Standardizing functional outcome measurement, identifying effective interventions, and improving the quality of intervention reporting could accelerate the translation of intervention research to clinical practice.
Psychosocial Needs of People Living With Pleural Mesothelioma and Family Carers: A Mixed Methods Study
Authors: Breen Lauren J. , Same Anne , Peddle‐McIntyre Carolyn J. , Sidhu Calvin , Fitzgerald Deirdre , Tan Ai Ling , Carey Renee N. , Wilson Chanelle , Lee Y. C. Gary
Published: November 2024

Background

Mesothelioma is a cancer of growing global incidence, especially in developing countries, with unique complex psychosocial impacts on patients and their carers.

Aims

To provide a comprehensive understanding of the psychosocial needs of people living with pleural mesothelioma and family carers.

Methods

A mixed methods design with 61 semi‐structured interviews and psychometrically validated questionnaires to assess pleural mesothelioma patients' (n = 36) quality of life and frailty and carers' (n = 25) caregiving experiences, quality of life, and pre‐loss prolonged grief symptoms.

Results

People with mesothelioma (29 men, 7 women, aged 46–89 years) indicated moderate quality of life; 18 (50%) met criteria for frailty. Current carers (21 women, 4 men; aged 41–79 years) generally reported positive caregiving experiences and high quality of life; 5 (20%) scored in the range indicative of risk for prolonged grief disorder. Four themes were generated: a desire for tailored information with bespoke detail, assistance to coordinate tasks of treatment, improved social and peer support, and effective psychological services. Needs varied, with main concerns being about breaking the news to spouses/children, the impact of the disease and death on family, loss of personal future, managing psychological symptoms, and avoiding burden.

Conclusions

These specific and unmet psychosocial needs provide a strong basis for individualised care pathways to address these needs via the integration of psychology into the multidisciplinary care team and the development and evaluation of mental health and wellbeing interventions for mesothelioma patients and carers. Doing so will reduce psychosocial distress and improve residual vitality.
Magnetoresistance Behavior of Silver‐Doped Zinc Oxide Films
Authors: Kuzanyan Astghik , Sarkisian Aram , Aghamalyan Natella , Nersisyan Manuk , Hovsepyan Ruben , Poghosyan Armen , Petrosyan Silva , Badalyan Georgi , Kafadaryan Yevgenia
Published: November 2024

Silver (0.24 at%) doped zinc oxide (AgZnO) films are deposited on glass substrates using electron beam evaporation. The resistance is measured in the temperature range of 4–380 K under magnetic fields (H ) of 0.1 and 0.25 T. In the low‐temperature range, the resistance of the annealed AgZnO film exhibits peaks at 101, 130, and 160 K when H = 0 T. The peaks at 130 and 160 K disappear at H = 0.1 T, while the peak at 101 K exhibits positive magnetoresistance (MR) below 122 K and transitions to negative MR above 122 K at 0.25 T. At high temperatures, the resistance of the annealed AgZnO film follows the Arrhenius equation, with the activation energy increasing from 0.59 to 0.73 and 0.74 eV under H = 0.1 and 0.25 T, respectively, in the temperature ranges of 230–380 K and 230–320 K. In the low‐temperature range, the resistance is governed by Mott variable‐range hopping (VRH) model. A crossover from Mott to Efros–Shklovskii VRH mechanism is observed at different temperature ranges: 165–170 K, 145–165 K, and 135–165 K for H = 0, 0.1 and 0.25 T, respectively. Moreover, the Coulomb gap decreases, and the TM/TES ratio increases with the magnetic field, indicating changes in the electronic structure of the AgZnO film.
Scanning Transmission Electron Microscopy Analysis of the Si(111)–AlN–GaN Nanowire Interface Grown by Polarity‐ and Site‐Controlled Growth Method
Authors: Häuser Patrick , Heidelmann Markus , Prost Werner , Bartsch Mathias , Lorke Axel , Weimann Nils
Published: November 2024

In GaN‐on‐Si nanowire integration schemes, where the nanowires are contacted through the substrate, the interfaces between silicon substrate, AlN buffer layer, and GaN nanowire are of high interest. Herein, analysis by scanning transmission electron microscopy (STEM) of GaN nanowires grown on Si(111) by metal–organic vapor phase epitaxy using a polarity‐ and site‐controlled growth method is presented. This method is based on prestructuring the substrate, ex situ oxidation of the surface, and in situ oxide layer desorption. First, an AlN layer is grown to prevent melt‐back etching. Samples are prepared for STEM by focused ion beam cutting. STEM measurements in three different regions reveal that the AlN buffer material is polycrystalline. The degree of polycrystallinity is found to depend on the observed region: the highest degree exists at the field area between nanowires and the lowest at the sidewall of the Si‐pillars. On the sidewall, the ‐direction of the AlN grain is tilted by 30.1° with regard to the Si{111} sidewall plane, leading to reduced lattice mismatch at this location. The growth of GaN is competing with diffusion of Ga atoms through grain boundaries. The dominant mechanism is dependent on the region, leading to site‐controlled growth of nanowires.
Surface Plasmon Polariton Photoluminescence Enhancement of Single InP Nanowires with InAsP Quantum Wells
Authors: Shugabaev Talgat , Gridchin Vladislav O. , Melnichenko Ivan A. , Bulkin Pavel , Abramov Artem N. , Kuznetsov Alexey , Maksimova Alina A. , Novikov Ivan A. , Khrebtov Artem I. , Ubyivovk Yevgeniy V. , Kotlyar Konstantin P. , Kryzhanovskaya Natalia V. , Reznik Rodion R. , Cirlin George E.
Published: November 2024

A significant (up to 4 times) photoluminescence enhancement of single InP/InAsP/InP nanowires transferred onto a silicon oxide‐covered silver layer on silicon substrate with a metal surface roughness level of less than 1 nm and a dielectric thickness of 5 nm has been demonstrated. This phenomenon is explained by the interaction of electron–hole pairs in the semiconductor with surface plasmon polaritons. The photoluminescence kinetics and results of modeling confirm the indicated enhancement mechanism.
An Overview on Disease Burden and Management of Respiratory Syncytial Virus Infections in Older Adults in the Asia‐Pacific Region
Authors: Lai Chih‐Cheng , Hsueh Po‐Ren
Published: November 2024

Respiratory syncytial virus (RSV) represents a significant burden on older adults (aged ≥ 50 years) globally and can lead to acute respiratory tract infections with substantial morbidity and mortality. However, there is a significant gap in knowledge regarding RSV infection in older adults, particularly in the Asia‐Pacific region. This knowledge gap underscores the need for targeted and comprehensive studies to fully understand the nuanced epidemiology of RSV in ageing populations. This review synthesises data from various countries, emphasising the impact of RSV on older populations in the Asia‐Pacific region. The overall proportions of RSV‐related ARIs among older patients ranged from 0.2% to 5.6%. Among older adult patients with CAP, RSV accounted for 1.1%–10.3% of cases. However, it is crucial to note that the diversity in reported percentages highlights the influence of factors such as geographic location, health care settings and diagnostic practices. The most common symptoms observed in older adults with RSV infection were cough, sputum production and fever, followed by dyspnoea, sore throat and rhinorrhoea. Most of the old adults with RSV infection had underlying diseases, and RSV can cause significant morbidity and mortality in old adults. Treatment of RSV infections predominantly involve supportive care, with aerosolised ribavirin reserved for severe cases, especially immunocompromised patients. Emerging antiviral agents, including fusion and nucleoprotein inhibitors, offer promising avenues for future therapeutics. The recent approval of the bivalent RSV prefusion F protein‐based vaccine for individuals aged 60 and older represents a milestone in preventive strategies. In conclusion, RSV infection remains a significant threat to older adults in the Asia‐Pacific region, necessitating ongoing research and surveillance efforts. The recent vaccine approval marks a positive milestone, but further studies are crucial for refining prevention and treatment approaches.
ℓ1$$ {\ell}_1 $$‐Penalized Multinomial Regression: Estimation, Inference, and Prediction, With an Application to Risk Factor Identification for Different Dementia Subtypes
Authors: Tian Ye , Rusinek Henry , Masurkar Arjun V. , Feng Yang
Published: November 2024

High‐dimensional multinomial regression models are very useful in practice but have received less research attention than logistic regression models, especially from the perspective of statistical inference. In this work, we analyze the estimation and prediction error of the contrast‐based ‐penalized multinomial regression model and extend the debiasing method to the multinomial case, providing a valid confidence interval for each coefficient and value of the individual hypothesis test. We also examine cases of model misspecification and non‐identically distributed data to demonstrate the robustness of our method when some assumptions are violated. We apply the debiasing method to identify important predictors in the progression into dementia of different subtypes. Results from extensive simulations show the superiority of the debiasing method compared to other inference methods.
Shape Mediation Analysis in Alzheimer's Disease Studies
Authors: Zhou Xingcai , Yeon Miyeon , Wang Jiangyan , Ding Shengxian , Lei Kaizhou , Zhao Yanyong , Liu Rongjie , Huang Chao ,   The Alzheimer's Disease Neuroimaging Initiative
Published: November 2024

As a crucial tool in neuroscience, mediation analysis has been developed and widely adopted to elucidate the role of intermediary variables derived from neuroimaging data. Typically, structural equation models (SEMs) are employed to investigate the influences of exposures on outcomes, with model coefficients being interpreted as causal effects. While existing SEMs have proven to be effective tools for mediation analysis involving various neuroimaging‐related mediators, limited research has explored scenarios where these mediators are derived from the shape space. In addition, the linear relationship assumption adopted in existing SEMs may lead to substantial efficiency losses and decreased predictive accuracy in real‐world applications. To address these challenges, we introduce a novel framework for shape mediation analysis, designed to explore the causal relationships between genetic exposures and clinical outcomes, whether mediated or unmediated by shape‐related factors while accounting for potential confounding variables. Within our framework, we apply the square‐root velocity function to extract elastic shape representations, which reside within the linear Hilbert space of square‐integrable functions. Subsequently, we introduce a two‐layer shape regression model to characterize the relationships among neurocognitive outcomes, elastic shape mediators, genetic exposures, and clinical confounders. Both estimation and inference procedures are established for unknown parameters along with the corresponding causal estimands. The asymptotic properties of estimated quantities are investigated as well. Both simulated studies and real‐data analyses demonstrate the superior performance of our proposed method in terms of estimation accuracy and robustness when compared to existing approaches for estimating causal estimands.
Quantum Computation of Hydride Ion using Variational Quantum Algorithm
Authors: Kalam Abdul , Kumar Shubham , Kumar Ashok , Panigrahi Prasanta K.
Published: November 2024

Because of remarkable reactivity and strong electron‐electron correlation effects, the precise prediction of ground state energy and chemical reactivity of hydride ion is an essential objective in quantum chemistry. Leveraging variational quantum algorithms offers a promising avenue for studying molecular properties using current noisy intermediate‐scale quantum devices. This work utilises the variational approach to anticipate the ground state, reactivity, and single‐electron detachment energy of the three‐body hydride ion. We investigated both Hardware‐Efficient Ansatz (HEA) and Chemistry‐inspired ansatz based on a Unitary Coupled Cluster (UCC) on both noiseless and noisy IBM simulators. Modern error‐mitigating techniques, such as Zero‐Noise Extrapolation (ZNE) with unitary folding and measurement error mitigation, have been implemented to significantly reduce errors in noisy environments. This study contributes to our understanding of the quantum computational nuances of the hydride ion and addresses the question of whether quantum computers can retain the correlation energies for these correlated ions.
Identification of a Novel HIV‐1 Integrase Strand Transfer Inhibitor: A Synergistic Approach Combining Pharmacophore Modelling and In Vitro Assays
Authors: Sayyed Sharif Karim , Quraishi Marzuqa , Jobby Renitta , Rameshkumar Neelamegam , Sonawane Tareeka , Ravichandran Vinothkannan
Published: November 2024

Background

AIDS is a highly prevalent and life‐threatening global epidemic that severely compromises the host's immune system, increasing vulnerability to opportunistic diseases. The absence of definitive curative drugs emphasizes the importance and necessity of discovering novel anti‐HIV agents.

Objective

This study aims to discover a natural molecular entity that acts as an Integrase strand transfer inhibitor (INSTI) with enhanced potency against HIV.

Methods

A ligand‐based pharmacophore model was developed for 4 FDA‐approved INSTIs, with the potential for treating HIV‐1. AutoDock facilitated molecular docking and free energy calculation to discern IN activity. Subsequently, MD simulations assessed interaction stability. ADMET analysis preceded an in vitro anti‐HIV strand transfer assay.

Results

The generated model revealed a specific interaction involving Mg2+ ion chelation. Crucial residues of HIV‐1 IN and their respective free‐binding energies were identified. The lead compound exhibited superior in silico characteristics which were substantiated by 100 ns MD simulations and MM‐PBSA analysis. Additionally, the in vitro assay demonstrated potent inhibition with the lowest IC50, forming strong molecular interactions with IN.

Conclusion

These findings showed valuable insights for the strategic development of new antiretroviral treatments (ART), paving the path for the development of natural therapeutic agents for HIV treatment.
C18‐DABCO‐AA: A Novel Brønsted Acidic Gemini Surfactant for the Environmental Benign Synthesis of 2,3‑Dihydroquinazolin‑4(1H)‑ones in Water at Ambient Temperature
Authors: Rajmane Vijaya , Shirke Sunita , Sutar Omkar , Kumbhar Arjun , Rajmane Archana
Published: November 2024

We have successfully synthesized a new acidic surfactant named C18‐DABCO‐AA, which contains octadecyl and acetic acid substituent on DABCO (1,4‐diazabicyclo [2.2.2] octane) unit, with an excellent yield. The synthesized surfactant was analyzed using FT‐IR, 1H NMR, and 13C NMR spectroscopic techniques. Its thermal behavior was analyzed by using the TGA–DTA technique. Our analysis indicates that the synthesized surfactant has excellent surfactant properties. Its critical micelle concentration (CMC) is 0.80 mM as determined by the conductivity method and UV–vis absorption measurement at 298.15 K. Surfactant also showed strong acidic properties with a pKa of 3.3. It is the best catalyst for the synthesis of 2,3‑dihydroquinazolin‑4(1H)‐ones (DHQs) in water at 40 °C. The synthesis is achieved via two‐component reactions of various aromatic aldehydes and anthranilamide in water at a CMC concentration of C18‐DABCO‐AA. The method was also extended for synthesizing DHQs via two‐component reactions of different ketones and anthranilamide under similar reaction conditions. The products were achieved in with yields ranging from good to excellent within 60–90 min. Additionally, the aqueous solution with C18‐DABCO‐AA was reused up to five times with a minor decrease in product yield. The present protocol is fast, energy‐efficient, and can be used on a large scale for synthetic purposes. Additionally, it boasts impressive environmentally friendly credentials.
Theoretical Investigation of Substitution Effect on the First Position of Coumarin Derivatives
Authors: Gupta Puja O. , Sharma Suryapratap J. , Sekar Nagaiyan
Published: November 2024

Density functional theory (DFT) and time‐dependent DFT (TD‐DFT) were used to investigate the linear and nonlinear optical properties of 1‐substituted coumarins. The molecular electrostatic potential plot, frontier molecular orbitals, and natural bond order analysis were used to study charge transfer properties. The bandgap exhibited an inverse relationship with the chemical potential (µ) and electrophilicity index (ω), while the chemical hardness (η) and hyperhardness (Γ) showed a direct relationship. First‐order hyperpolarizability (β0) and second‐order hyperpolarizability (γ) were directly correlated with the global reactivity descriptors μ and ω and inversely correlated with η and Γ.
Substrate Directed Highly Diastereoselective Synthesis of Eliglustat: A Drug for Gaucher Disease
Authors: Adarsh Doddegowdana Ramegowda , Teja Thadakamalla Ravi , Vinaykumar Allam , Sridhar B. , Reddy B. V. Subba
Published: November 2024

A highly diastereoselective total synthesis of Eliglustat has been accomplished starting from a readily available D‐serine. This novel route involves a four‐step telescoped process to afford the keto intermediate (4) in 74% overall yield. The diastereoselective reduction of 4 using sodium borohydride provides the alcohol, a key intermediate 5, with excellent selectivity (>99 dr) and yield (95%). The total synthesis of Eliglustat from D‐serine has been accomplished in ten steps with an overall yield of 21%. This process not only gives a desirable yield but also avoids the use of hazardous conditions.
Cell Adhesion and Local Cytokine Control on Protein‐Functionalized PNIPAM‐co‐AAc Hydrogel Microcarriers
Authors: Rauer Sebastian Bernhard , Stüwe Lucas , Steinbeck Lea , de Toledo Marcelo Augusto Szymanski , Fischer Gereon , Wennemaring Simon , Marschick Jonas , Koschmieder Steffen , Wessling Matthias , Linkhorst John
Published: November 2024

Achieving adequate cell densities remains a major challenge in establishing economic biotechnological and biomedical processes. A possible remedy is microcarrier‐based cultivation in stirred‐tank bioreactors (STBR), which offers a high surface‐to‐volume ratio, appropriate process control, and scalability. However, despite their potential, commercial microcarriers are currently limited to material systems featuring unnatural mechanical properties and low adaptability. Because matrix stiffness and ligand presentation impact phenotypical attributes, differentiation potential, and genetic stability, biotechnological processes can significantly benefit from microcarrier systems tailorable toward cell‐type specific requirements. This study introduces hydrogel particles co‐polymerized from poly(N‐isopropylacrylamide) (PNIPAM) and acrylic acid (AAc) as a platform technology for cell expansion. The resulting microcarriers exhibit an adjustable extracellular matrix‐like softness, an adaptable gel charge, and functional carboxyl groups, allowing electrostatic and covalent coupling of cell adhesive and cell fate‐modulating proteins. These features enable the attachment and growth of L929 mouse fibroblast cells in static microtiter plates and dynamic STBR cultivations while also providing vital growth factors, such as interleukin‐3, to myeloblast‐like 32D cells over 20 days of cultivation. The study explores the effects of different educt compositions on cell‐particle interactions and reveals that PNIPAM‐co‐AAc microcarriers can provide both covalently coupled and diffusively released cytokine to adjacent cells.
Capturing Dynamic Assembly of Nanoscale Proteins During Network Formation
Authors: Hughes Matt D G , Cook Kalila R , Cussons Sophie , Boroumand Ahmad , Tyler Arwen I I , Head David , Brockwell David J , Dougan Lorna
Published: November 2024

The structural evolution of hierarchical structures of nanoscale biomolecules is crucial for the construction of functional networks in vivo and in vitro. Despite the ubiquity of these networks, the physical mechanisms behind their formation and self‐assembly remains poorly understood. Here, this study uses photochemically cross‐linked folded protein hydrogels as a model biopolymer network system, with a combined time‐resolved rheology and small‐angle x‐ray scattering (SAXS) approach to probe both the load‐bearing structures and network architectures respectively thereby providing a cross‐length scale understanding of the network formation. Combining SAXS, rheology, and kinetic modeling, a dual formation mechanism consisting of a primary formation phase is proposed, where monomeric folded proteins create the preliminary protein network scaffold; and a subsequent secondary formation phase, where both additional intra‐network cross‐links form and larger oligomers diffuse to join the preliminary network, leading to a denser more mechanically robust structure. Identifying this as the origin of the structural and mechanical properties of protein networks creates future opportunities to understand hierarchical biomechanics in vivo and develop functional, designed‐for‐purpose, biomaterials.
Sainsc: A Computational Tool for Segmentation‐Free Analysis of In Situ Capture Data
Authors: Müller‐Bötticher Niklas , Tiesmeyer Sebastian , Eils Roland , Ishaque Naveed
Published: November 2024

Spatially resolved transcriptomics (SRT) has become the method of choice for characterising the complexity of biomedical tissue samples. Until recently, scientists were restricted to SRT methods that can profile a limited set of target genes at high spatial resolution or transcriptome‐wide but at a low spatial resolution. Through recent developments, there are now methods that offer both subcellular spatial resolution and full transcriptome coverage. However, utilising these new methods' high spatial resolution and gene resolution remains elusive due to several factors, including low detection efficiency and high computational costs. Here, we present Sainsc (Segmentation‐free analysis of in situ capture data), which combines a cell‐segmentation‐free approach with efficient data processing of transcriptome‐wide nanometre‐resolution spatial data. Sainsc can generate cell‐type maps with accurate cell‐type assignment at the nanometre scale, together with corresponding maps of the assignment scores that facilitate interpretation of the local confidence of cell‐type assignment. We demonstrate its utility and accuracy for different tissues and technologies. Compared to other methods, Sainsc requires lower computational resources and has scalable performance, enabling interactive data exploration. Sainsc is compatible with common data analysis frameworks and is available as open‐source software in multiple programming languages.
Influence of Cold Drawing on Phase Transformation and Tensile Properties of FeCrMn Austenitic Stainless Steel 201
Authors: Masoumi Mohammad , de Oliveira Silvio E. , Paredes Marcelo
Published: November 2024

Manganese stabilizes the austenite and reduces the stacking fault energy in face‐centered cubic (FCC) structures, promoting the formation of hexagonal and cubic structures. This study investigates the phase transformation and mechanical behavior of extremely low‐carbon FeCrMn austenitic stainless AISI 201 steel subjected to cold drawing in three stages, ultimately reaching a true strain of 0.93. The objective is to examine the transformation from the parent FCC structure to hexagonal close‐packed and body‐centered cubic structures as a combination of transformation‐induced plasticity and twinning‐induced plasticity phenomena. X‐ray diffraction and electron backscatter diffraction analyses are utilized to investigate phase transformations under significant plastic deformation and the crystallographic orientation relationships between phases. Additionally, tensile and hardness tests are performed to assess the impact of plastic deformation on mechanical properties. Results indicate that a true strain of 50% is optimal for balancing strength and ductility in CrMnFe austenitic stainless steel. After applying a true strain of ε1 = 26.7%, yield strength (YS) increases by 192% and ultimate tensile strength (UTS) by 35%, while elongation reduces by 41%. With a further strain of ε2 = 57.5%, YS increases by 71% and UTS by 44%, but elongation drastically decreases by 94%. Applying the final strain of ε3 = 94.0%, YS and UTS only increase by 3% and 2%, respectively, while elongation further reduced by 40%. These findings suggest that a true strain of 50% shall be considered the maximum reduction for maintaining a balance between strength and ductility in CrMnFe austenitic stainless steel.
MUPPAAL: Efficient Elimination and Reduction of Useless Mutants in Real‐Time Model‐Based Systems
Authors: Cuartas Jaime , Cortés David , Betancourt Joan , Aranda Jesús , Cordy Maxime , Ortiz James , Perrouin Gilles , Schobbens Pierre‐Yves
Published: November 2024

To assess test quality, mutation testing (MT) creates mutants by injecting artificial faults into the system and evaluates the ability of tests to distinguish these mutants. Tests distinguishing more mutants have also been proven empirically to detect more real faults. MT has been applied to many domains. We focus on MT for timed safety‐critical systems modelled as Timed Automata (TA). While powerful, MT usually yields equivalent and duplicate mutants, the former having the same behaviour as the original system and the latter other mutants. Such useless mutants bring no value, waste execution time and can be difficult to detect. We integrate useless mutant detection and removal strategies in our mutation framework MUPPAAL. MUPPAAL leverages existing equivalence‐avoiding mutation operators and focuses on detecting mutant duplicates using a scalable bisimulation algorithm and a fast approximate one based on biased simulation. We also demonstrate how to design an operator that reduces the occurrence of mutant duplicates. We evaluate MUPPAAL on six systems, demonstrating that (1) mutant duplicates account for up to 32% of all generated mutants, (2) our bisimulation approach scales effectively with these systems and (3) biased simulations further enhance performance. Our heuristic is 10 times faster than bisimulation and limits the exploration to two times the number of exact duplicates compared to up to 10 times for the baseline.
Modeling Land Use and Land Cover Changes and Its Atmospheric Pollutant Concentration in the Coal Mining Area of Ramgarh District of Jharkhand, India, Using Multi‐Layer Perceptron Neural Networks (MLPNN)
Authors: Ahmad Shazada , Kaur Navneet , Badar Mahammad Shahbaz , Shakeel Adnan , Ahmed Farid
Published: November 2024

Land use refers to anthropogenic phenomena in the natural environment; humans utilize land resources for their developmental activities. On the other hand, the ecosystems of land use and land cover alter the natural world—the artificial infrastructure leads toward a busted concrete jungle instead of a green footprint. The global green footprint is continually shrinking owing to overutilization of natural resources. The present research examines the land use pattern that changes from 1990 to 2021 and projected projections for 2041 and 2061 in the Ramgarh District. The study also focuses on how artificial modifications alter the concentration level of pollutants in the atmosphere. The Landsat data utilized for 1990, 2000, 2011, and 2021 were incorporated into the LULC map using supervised classification and for analysis of future predictions for 2041 and 2061 using an ANN‐based on MLPNNs (multi‐layer perceptron neural networks) for Ramgarh District. It also focuses on the trend and patterns of atmospheric pollutants from data using NASA‐GIOVANNI MERRA‐2. The current study reveals that in 1990, water bodies, coal mining, vegetation, built‐up, agriculture, and barren land were 3.01%, 2.24%, 54.07%, 3.64%, 36.85%, and 0.18 %. However, in 2021, water bodies decreased to 1.61%, vegetation to 45.47%, barren land to 0.65%, and an increasing tendency was observed in built‐up areas to 6.65%, coal mining to 2.43%, and farmland to 43.19%. A significant trend in atmospheric pollutants, such as CO2, SO2, SO4, NO2, and dust, is observed in the Ramgarh district. The importance of this study is to attain the maximum level of environmental sustainability; it would also encourage the local level planning fitted during the extraction of natural resources.
Real‐World Comparative Effectiveness and Safety of Filgotinib and Upadacitinib for Ulcerative Colitis: A Multicentre Cohort Study
Authors: Nogami Akira , Asonuma Kunio , Okabayashi Shinji , Ikenouchi Maiko , Matsuda Takahisa , Shinzaki Shinichiro , Fukata Masayuki , Kobayashi Taku
Published: November 2024

Background

Janus kinase (JAK) inhibitors, filgotinib (FIL) and upadacitinib (UPA) have emerged as promising treatments for ulcerative colitis (UC). However, a comparative analysis of these JAK inhibitors, particularly in patients previously treated with tofacitinib (TOF), has not been performed.

Aims

To compare the efficacy and safety of FIL and UPA in patients with UC, including those previously exposed to TOF.

Methods

A multicentre retrospective cohort study was conducted to compare the effectiveness and safety of FIL and UPA in patients with UC whose treatment was initiated between March 2022 and December 2023. The co‐primary outcomes were clinical response and remission at week 8. The secondary outcomes included treatment persistence and adverse events (AEs). Modified Poisson and Cox regression models with multivariable analysis to adjust for confounders and propensity score matching were conducted. Subgroup analyses stratified by previous exposure to TOF and biologics were also conducted.

Results

In total, 168 patients (98 treated with FIL and 70 treated with UPA) were enrolled in this study, with a median follow‐up period of 181 days. The clinical response/remission rates at week 8 were 55.1/46.9% for FIL and 71.4/65.7% for UPA, respectively. UPA was associated with significantly higher rates of clinical response (adjusted risk ratio [RR] 1.40 [95% confidence interval [CI], 1.09 to 1.80]) and clinical remission (adjusted RR 1.54 [95% CI, 1.16 to 2.05]) compared with FIL. This result was consistent across subgroup analyses based on previous exposure to TOF or biologics, except for bio‐naive patients. There was no significant difference in the treatment persistence. AEs were more frequent with UPA (45.7%) than with FIL (24.5%) (p = 0.0049). Propensity score matching confirmed the superior overall effectiveness of UPA.

Conclusions

UPA demonstrated better short‐term effectiveness than FIL, with a higher incidence of AEs.
Using off‐gas testing to map mixing gradients and audit blower capacity
Authors: Hodgson Brock , Brischke Kenneth , Cavanaugh Branden , Garrido‐Baserba Manel , Austin Elinor S. , Rosso Diego
Published: November 2024

A water resource recovery facility sited in a region at a high elevation has experienced the effects of over‐designing its blowers. In this case study, we used off‐gas analysis and site‐specific power tariffs to quantify actual process loading and air requirements, and we quantitatively evaluated various options for blower replacement or upgrade. Off‐gas analysis mapped the oxygen uptake rate at the surface of the tank, suggesting that the tanks were not evenly loaded across their sections. The local cost of energy directly affects the return on the investment calculation and limits the available solutions. The payback of partial or complete blower replacement may not be justified even in the event of excessive aeration, and the sequencing of aeration system improvements including diffuser replacement, process controls, and blower modifications should be evaluated contemporaneously.

Practitioner Points

Off‐gas analysis can be used to evaluate process loading imbalances by mapping the oxygen uptake rate.

Alpha factors from off‐gas testing are used in process models to evaluate air requirements and blower air demand.

Comparative evaluation of blowers must be done considering the net present value of the status quo, upgrades, or replacement.