bluuebunny/crossref_metadata_2025 huggingface dataset:
Biophysical properties of the skin of rats with metabolic syndrome
Authors:   Higher educational communal institution of the Lviv regional council «Andrei Krupinsky Lviv Medical Academy», HRYTSEVICH N. R. , VERESCHAKA V. V. ,   Taras Shevchenko National University of Kyiv
Published: May 2024

It is known that metabolic syndrome (MS) prolongs the healing time of the wound surface of various genesis. We hypothesized that this may be related to changes in the biophysical properties of the skin. The aim of the work was to investigate the biophysical properties of skin (content of moisture, collagen, fused gelatin in the skin, and skin thermal fusion temperature) in rats with MS. Materials and methods. Research was conducted on 40 white non-linear rats (20 – males, 20 – females). After birth, males and females were divided into 2 groups. The first group served as a control for the second groups, in which MS was simulated by administering monosodium glutamate at a dose of 4.0 mg/kg on the 2nd, 4th, 6th, 8th, and 10th postnatal days. At the age of 4 months, the animals were decapitated under ether anesthesia. Biochemical studies were conducted to confirm the development of MS. The percentage of moisture, collagen content, destructive changes in collagen fibers and resistance of skin collagen to thermal factors were determined in native skin. The results. 4-month-old rats injected with monosodium glutamate in the early neonatal period developed MS as evidenced by abdominal obesity, insulin resistance, and dyslipidemia. In comparison with animals of the control group, in the skin of male and female rats with MS, the moisture content decreased, and the collagen content did not change. At the same time, the percentage of melted gelatin doubled, which indicates the depth of destructive changes in collagen fibers. Thermal welding of skin samples of male and female rats with signs of MS occurred at rather low temperatures compared to rats of the control group. Conclusion. Changes in the biophysical properties of the skin, which are registered in rats with MS, may be the reason for the later closure of the wound surface.
Anaerobic capaсity of female residents of the mountainous districts of Zakarpattia in the postpubertal period of ontogenesis
Authors:   Department of Surgical Dentistry and Clinical Disciplines, Uzhhorod National University, Uzhhorod, DULO O. A.
Published: May 2024

Anaerobic productivity is characterized by the body’s ability to perform muscle work due to anaerobic processes of energy supply and is characterized by their power and capacity. Data on the age-related dynamics of the body’s anaerobic productivity are contradictory. Studying the anaerobic capabilities of girls in the mountainous regions of Zakarpattia Oblast, we understand that the somatotype and functional capabilities of the body are formed in this category of persons in conditions of relative hypoxia. Szymczak R.K. et al researching the effect on the physiology of the body of a long stay at a very high altitude (over 3500 m), male climbers note that in conditions of hypoxia, the anaerobic productivity of the body decreases, the maximum respiratory volume increases, and the relative content of the fat component of the body weight decreases. Therefore, the study of indicators of anaerobic productivity of the body’s energy supply in healthy girls may allow developing individual and population medical prognosis in the future. The level of physical health was assessed by indicators of anaerobic productivity of the body, assessing the ability of women living in mountainous regions to adapt to performing physical work in an anaerobic mode. For this purpose, we used the Wingat anaerobic test method described by Yu.M. Furman et al, the method of Shogy A., Cherebetin G. and somatotype was determined according to Heath-Carter. Having studied the anaerobic capabilities of 102 girls aged 16 to 20, residents of the mountainous regions of the Transcarpathian region. we noted that the performance of physical work in the anaerobic regime of the body’s energy supply depends on the somatotype. The power of anaerobic alactate and lactate processes turned out to be the highest in girls with an endomesomorphic somatotype. The power of anaerobic alactate and lactate processes turned out to be the lowest in girls with an ectomorphic somatotype. Studying the level of anaerobic productivity of females based on the relative indicator of the capacity of anaerobic lactate processes of energy supply showed that girls with a balanced somatotype have the lowest level of anaerobic capacity compared to girls of other somatotypes.
Shock-Tube Measurements of Carbon Monoxide During Combustion of Hydroxyl-Terminated Polybutadiene Products/Air
Authors: Higgs Jacklyn P. , Pellegrini Juan Cruz , Rahman Ramees K. , Arafin Farhan , Vasu Subith S.
Published: May 2024

Hydroxyl-terminated polybutadiene (HTPB) is a fuel proposed for use in hypersonic rockets, specifically in solid fuel ramjets (SFRJs), where it combines with air and undergoes combustion processes that range from fuel pyrolysis to fuel lean- combustion. A better understanding and the improvement of SFRJ combustion can be accomplished through fundamental experiments and computational fluid dynamics modeling. The current chemical-kinetic models need data to capture the reaction kinetics at the conditions under which SFRJs operate. This work focuses on providing combustion data to assess the predictive capabilities of state-of-the-art mechanisms at conditions relevant to SFRJs. The University of Central Florida shock-tube facility was used to conduct experiments of various combinations of HTPB products in air near 5 atm for temperatures ranging from 1100 to 1800 K and [Formula: see text], 1.0, 4.76. Nonintrusive, time-resolved laser absorption spectroscopy was used to record carbon-monoxide-concentration time histories and compared against the predictions of AramcoMech3.0 and HyChem mechanisms. For each mixture, the mid- and high-temperature conditions matched the models well, whereas there was a significant discrepancy for the low-temperature condition. A sensitivity analysis was then conducted to determine which reactions warranted further investigation to address the discrepancy at low temperatures.
Mathematics-Informed Neural Network for Acoustic Scattering by Parallel Plates
Authors: Liang Sicong , Huang Xun
Published: May 2024

This paper proposes a mathematics-informed neural network (MINN) approach for resolving the long-term challenge in wave scattering modeling. The central innovation lies in integrating Cauchy–Riemann equations into machine learning architectures. By incorporating Cauchy integrals and boundary conditions, the neural network successfully learns to numerically produce matrix kernel factorization for Wiener–Hopf analytical models. To validate and demonstrate the approach, a benchmark case of wave scattering from parallel hard–soft plates is studied by comparing the machine learning results with the available analytical solutions. The proposed MINN approach could provide a new route to extensively enhance the theoretical modeling capability for several wave scattering and fluid mechanics problems. The code can be found at https://github.com/lscapku/MINN .
COMPARATIVE ASSESSMENT OF THE QUALITY OF SUNFLOWER OIL
Authors:   Chernihiv Polytechnic National University, Denysenko Tetiana , Koval Kristina ,   Chernihiv Polytechnic National University, Napalko Viktoriia ,   Chernihiv Polytechnic National University
Published: May 2024

Comparative assessment enables consumers to make an informed choice and use high-quality and safe sunflower oil, which has a positive effect on their health and economic well-being. Vegetable oils, especially sunflower, are a popular source of dietary fat in economically developed countries, promoting heart and brain health. They contain essential fatty acids useful for cell growth and brain development. Sunflower oil is also the most widespread type of vegetable oil in Ukraine. A healthy lifestyle requires quality food. The issue ofassessing the quality of sunflower oil is timely and relevant. The purpose of our research was to assess the quality of sunflower oil samples of leading producers in accordance with the requirements of current regulatory documentation and the declared labeling.Based on the survey, it was determined which types of sunflower oil are preferred by consumers. These samples were chosen as research objects. At the first stage of the research, the appearance of the package and the quality of the information provided on the label were evaluated. Then the quality of the samples was assessed according to organoleptic and physicochemical parameters.The assessment of the labeling and quality of sunflower oil showed that the information on the labels meets the requirements for mandatory information about the food product.The organoleptic characteristics of the oil samples meet the requirements of the State Standard of Ukraine 4492 "Sunflower oil. Specifications".Some samples have an increased moistureand volatile content, which can affect the stability and quality of the product during storage. However, the iodine value of all samples is within acceptable limits. Acid and peroxide numbers also do not exceed the established norms. The results of the research can be useful both for consumers when choosing high-quality oil, and for producers in order to improve product quality.
Exploring Alternative Writing Styles: A Journey into Free-Writing and Bilingualism
Authors: Galiano Maria
Published: May 2024

This digital media composition explores two alternative writing styles: free-writing, a term coined by Peter Elbow, and translanguaging, the practice in which writers incorporate different languages into their writing. This project’s significance lies in helping college writers become more comfortable with the writing process and expressing their ideas more clearly. Doing so will promote inclusivity in bilingual education by creating an environment where students don’t have to limit which language they use for their writing. Traditional writing practices emphasize writing in a structured and formal manner, often discouraging individuals from exploring their thoughts and ideas freely. Additionally, bilingual education often prioritizes one language over the other, neglecting the benefits of incorporating multiple languages into writing. There is a lack of research exploring alternative writing styles, such as free-writing and translanguaging, as well as their potential benefits for college writers; while some research exists, there is a need to explore these topics further and to promote the benefits of incorporating alternative writing styles in education and daily life. This project aims to fill the gap by providing firsthand experiences with free-writing in both creative and academic contexts and exploring the potential benefits of incorporating different languages into writing. Through personal reflections, examples of free-writing in Spanish, and scholarly articles, this project aims to encourage writers to try new writing techniques, promote inclusivity in bilingual education, and bring awareness to the many unique ways of engaging with translanguaging in the classroom.
Benefits of Time Spent Outdoors in Early Childhood Education: A Systematic Review
Authors: Fermin Crismely , Perez Monica , Obee Averill , Hart Katie
Published: May 2024

Several studies have provided evidence that time spent in nature (i.e., in natural environments or the outdoors) plays a beneficial role in child development by positively influencing children’s cognitive processes and states (Bowler et al., 2010; Bratman et al., 2012; 2014; Cameron-Faulkner et al., 2018; Kaplan, 1995; Mitchell et al.). However, to date, no study has looked systematically at the overall literature addressing the benefits nature plays in early childhood education, primarily through outdoor learning or time spent outside in natural environments. The purpose of the current study is to provide a systematic review of the empirical literature evaluating outcomes linked to children spending time outdoors through outdoor play, forests, gardens, or school playgrounds. A systematic search of PsycINFO was conducted to identify critical studies linking the outdoors with outcomes during early childhood. Inclusion criteria were as follows: research studies conducted with children enrolled in early childhood education programs (age 2-5-year-olds) related to nature base experiences in the United States and peer-reviewed articles written in English. This search yielded 12 empirical studies. Codes were developed to examine a) what outcomes have been measured for children spending time outdoors in their early childhood education settings and b) what approaches were used to measure these outcomes. The two most measured outcomes included in studies were children’s behavior (N = 3; 25%) and educational or learning outcomes (N = 3; 25%). Most activities were child-led (N= 6, 50%) while children engaged in free-play (N = 5, 29%) and physical activities (N= 5, 29%). The most common method utilized was a quasi-experimental design (N=5, 29%), followed by secondary research designs (N=2, 16%). A few studies used rigorous methods to examine the links between children spending time outdoors and their specific beneficial outcomes. Implications for future research in this area are discussed.
Validation of a Forensic Method to be used in Food Fraud Investigation
Authors: Melayes Jennifer , DeAngelo Nicole , Ostenson Vallarie , Taglia Fabiana , Mills DeEtta
Published: May 2024

Food fraud is the act in which food is purposefully mislabeled, adulterated, or contaminated, often to make up a percentage of a missing substance when the product is being made. It is often done purposefully to mislead consumers into thinking some ingredient is or is not present in the food, which can be hazardous to the consumer. This project aimed to validate a forensic domestic animal species reference ladder and multiplex PCR kit that can be used in animal investigations, with a focus on food fraud. A multiplex PCR protocol targeting mitochondrial DNA (mtDNA) markers and a species reference ladder can quickly identify DNA from chicken, cow, sheep, turkey, goat, horse, dog, and cat. To validate the kit, it was tested on five different brands of dog food, specifically four brands of kibble alongside a canned wet stew dog food. DNA extraction was performed using the QIAamp MinElute Column kit or the Qiagen EZ1 investigator kit, then DNA quantification, multiplex PCR, gel electrophoresis, and capillary electrophoresis to build species mtDNA profiles for each food’s contents. Results from one dog food kibble yielded some speculation as DNA for sheep and goat contents not listed in the ingredients were detected using both the gel and capillary electrophoresis.
Saberes e práticas dos fisioterapeutas sobre cuidados paliativos em pediatria
Authors: Silva Tiffany Ribeiro da , Oliveira Maria Lyciane da Silva , Campos Mara Marusia Martins Sampaio , Costa Maria Victória de Miranda , Araújo Maria Valdeleda Uchoa Moraes , Alves Jamille Soares Moreira , Batista Adelina Braga , Fontenele Lúcia Goersch , Silveira Maria Goretti Alves de Oliveira  da , Medeiros Maxsuênia Queiroz
Published: May 2024

Objetivo: Conhecer os saberes e práticas dos fisioterapeutas sobre cuidados paliativos em pediatria. Métodos: Trata-se de um estudo descritivo com abordagem quantitativa e qualitativa, realizado em hospitas pediátricos de referência da rede privada e estadual no período de abril a agosto de 2023, com fisioterapeutas que atuassem em UTI pediátrica e nas unidades de internação de cuidados prolongados. O instrumento utilizado para coleta foi um questionário dividido em 4 etapas que foram, descrição dos profissionais, questionário de SIM e NÃO, questionário Bonn Palliative Care Knowledge Test - BPW e fala dos profissionais. Resultados: O presente estudo investigou 31 fisioterapeutas, a maioria com tempo de formação entre 5 a 10 anos, 29 participantes não tiveram disciplina específica sobre cuidados paliativos na graduação e sobre o questionário BPW, foram observadas muitas divergências com relação às respostas. No percurso qualitativo foi visto que os fisioterapeutas ainda questionam sobre o atendimento fisioterápico no momento da paliação e muitos não sabem lidar com a realidade da finitude. Conclusão: Sugere-se a inserção desse assunto nas grades curriculares do curso de fisioterapia, assim como mais estudos com este teor científico.
Safety and Efficacy of Combination Therapy of Upadacitinib and Biologic Agents for Treatment-Resistant Psoriasis and Psoriatic Arthritis
Authors: Amara Shivkar , Patel Aarav , Lebwohl Mark
Published: May 2024

Importance: Although there are many available treatments for psoriasis and psoriatic arthritis (PsA), there are patients resistant to standard conventional therapy. For these patients, combination therapy of biologic agents and upadacitinib may be a viable alternative option; however, there is limited data on concomitant usage.
Objective: To evaluate the safety and efficacy of combination therapy of upadacitinib and biologic agents for the treatment of refractory psoriasis and psoriatic arthritis.
Design: We report the results of a retrospective chart review of 3 patients in a single practice treated with a combination of upadacitinib and biologics for psoriasis and PsA. The risks, benefits, and safety warnings of combination therapy of upadacitinib and biologic agents were discussed before initiation. After shared decision-making with the provider, patients were placed on a trial of combination therapy.
Results: All three patients, previously refractory to monotherapy, experienced significant improvement of their symptoms while on combination therapy. No adverse reactions (malignancy, cardiovascular events, venous thromboembolism) occurred during treatment. However, one patient experienced a shingles outbreak and diverticulitis while on combination treatment. Further studies are needed to determine long-term efficacy with a larger sample size.
Dual Pathways of Value Creation from Digital Strategic Posture: Contingent Effects of Competitive Actions and Environmental Uncertainty
Authors: Choi Inmyung , Cantor David , Han Kunsoo , George Joey
Published: May 2024

Dual Pathways of Value Creation from Digital Strategic Posture: Contingent Effects of Competitive Actions and Environmental Uncertainty IN STOCK SKU 48.1.15 Publication History Received: October 9, 2019 Revised: December 20, 2020; February 23, 2022; November 7, 2022; June 7, 2023 Accepted: August 3, 2023 Published Online in Issue: March 1, 2024 https://doi.org/ Downloadable File Article PDF $15.00 Add to Cart Abstract Digital strategic posture (DSP) is defined as a firm’s overall strategic stance toward investing in information technology (IT) initiatives relative to that of rival firms. This study examines how a firm’s DSP affects firm performance. Drawing on the competitive dynamics perspective and contingency view, we demonstrate that DSP influences competitive actions through dual pathways. First, DSP enables firms to take competitive actions that are more appropriate given the level of environmental uncertainty (captured by industry dynamism). In particular, our findings suggest that a proactive DSP enables relatively more innovation-oriented actions in dynamic industries while enabling relatively more operations-oriented actions in less dynamic industries. Second, DSP plays a facilitating role in firms’ execution of competitive actions such that a firm’s value from its proactive DSP is enhanced when there is a fit between the type of the firm’s competitive actions and its level of environmental uncertainty. Specifically, we find that firms with a more proactive DSP achieve superior firm performance from innovation-oriented actions in dynamic industries and from operations-oriented actions in less dynamic industries. Taken together, our findings suggest that a proactive DSP not only allows firms to take appropriate competitive actions that fit their environmental conditions but also contributes to firms’ performance by facilitating the execution of these appropriate actions, thus enhancing their efficacy. Additional Details Author , , , and Year 2024 Volume 48 Issue 1 Keywords Digital strategic posture, competitive actions, innovation-oriented actions, operations-oriented actions, competitive dynamics, contingency view, business value of IT, IT strategy, industry dynamism Page Numbers 409-426
Creating Proactive Cyber Threat Intelligence with Hacker Exploit Labels: A Deep Transfer Learning Approach
Authors: Ampel Benjamin , Samtani Sagar , Zhu Hongyi , Chen Hsinchun
Published: May 2024

The rapid proliferation of complex information systems has been met by an ever-increasing quantity of exploits that can cause irreparable cyber breaches. To mitigate these cyber threats, academia and industry have placed a significant focus on proactively identifying and labeling exploits developed by the international hacker community. However, prevailing approaches for labeling exploits in hacker forums do not leverage metadata from exploit darknet markets or public exploit repositories to enhance labeling performance. In this study, we adopted the computational design science paradigm to develop a novel information technology artifact, the deep transfer learning exploit labeler (DTL-EL). DTL-EL incorporates a pre-initialization design, multi-layer deep transfer learning (DTL), and a self-attention mechanism to automatically label exploits in hacker forums. We rigorously evaluated the proposed DTL-EL against state-of-the-art non-DTL benchmark methods based in classical machine learning and deep learning. Results suggest that the proposed DTL-EL significantly outperforms benchmark methods based on accuracy, precision, recall, and F1-score. Our proposed DTL-EL framework provides important practical implications for key stakeholders such as cybersecurity managers, analysts, and educators.
Adaptive Resilience: Unraveling the Path of Heavy Metal Tolerance in Multidrug Resistant Pathogens
Authors: Pethannan Rajarajan , V. Shashank , Kuppuswamy Amudha Chinnaiah , Acharya Vaishnavi Ganapati , Petkar Sanjota K.
Published: May 2024

Co-existence of heavy metal tolerance and antibiotic resistance in bacterial strains pose potential threats to human health and environment. In recent decades, heavy metal pollution has caused selective pressure that leads to the development of multiple drug resistance among bacterial populations. Escherichia coli, Pseudomonas aeruginosa and Staphylococcus cohnii were used in the study. Out of 8 antibiotics tested, it was observed that E.coli was resistant to four, S.cohnii and P. aeruginosa were resistant only to three antibiotics. The isolates were found to grow at high concentration of copper (CuSO4) and varying degrees of chromium (K2Cr2O7) with all the three being sensitive to mercuric chloride (HgCl2). E. coli, S. cohnii and P. aeruginosa were inhibited at 0.84±0.05, 6.79±0.07 and 2.54±0.02 μM ml-1 respectively by chromium salt; similarly, E. coli, S. cohnii and P. aeruginosa had a MIC of 1.56±0.03 μM ml-1, 1.25±0.05 μM ml-1 and 1.56±0.05μM ml-1 and for copper, E. coli, S. cohnii and P. aeruginosa had a MIC of 8.20±0.05, 9.20±0.01, 7.18±0.05μM ml-1 respectively. Further studies were carried out by agarose gel electrophoresis and SDS-PAGE for the characterization of R-plasmid and heavy metal stress protein among the isolated bacteria. The qPCR was used for identification of antimicrobial resistant genes. A phylogenetic study was performed on S. cohnii to understand its evolutionary traits. The results provide insight into the co-occurrence of antibiotic resistance and heavy metal tolerance in clinically important bacterial communities, which may create severe health issues in the coming decades.
Direct effect of ultra diluted ethanolic extract of Apis mellifica on Escherichia coli and Staphylococcus aureus in Gallus gallus domesticus embryo model
Authors: Sen Srimoyee , Chatterjee Debasmita , Singh Banhishikha , Paira Krishnendu , Das Satadal
Published: May 2024

Urinary tract infection and other infections caused by multi-drug resistance strains have increased significantly, creating a need to investigate alternative medicine for therapeutic purposes. Our aim is to determine whether Apis mellifica 6C (an alternative ultra-diluted medicine) can counteract the detrimental impact of Escherichia coli ATCC 25922, Escherichia coli MDR and Staphylococcus aureus ATCC 25923 in Gallus gallus domesticus embryos with regard to their morbid anatomical changes and cytokine alterations. Anti-microbial activity of Apis mellifica 6C against the ATCC and MDR strains was examined by Agar Disc Diffusion method. The bacterial strains were inoculated on 15th day embryonated chick egg model and the alteration in cytokine gene expressions (IL-10 and IFN-γ) was examined by RT PCR method. In disc diffusion method, Apis mellifica induced zone of inhibition which was prominent in case of all mentioned bacteria. In case of embryo model, the most notable finding is that after being challenged with Apis mellifica 6C, the IFN-γ and IL-10 gene expression of E. coli ATCC, MDR E. coli and S. aureus ATCC were all remarkably decreased than the control set. Similar interesting outcomes were also found in the morbid anatomy of the chick embryo. In cases of urinary tract infection and other infections, Apis mellifica 6C appears to be efficient and beneficial.
An Exceedingly Low-Coordinate Platinum(0)-Germylene for E–H Bond Activation and Catalytic Hydrodehalogenation
Authors: Bajo Sonia , Soto Enrique , Fernandez-Buenestado Marta , López-Serrano Joaquin , Campos Jesus
Published: May 2024

Pairing transition metals and heavier tetrylenes (Si, Ge, Sn, Pb) holds great potential for cooperative bond activation and catalysis. In this work, we investigate the reactivity of an exceptionally low-coordinate Pt(0)/Ge(II) system that emerges from the reaction between the monoligated platinum(0) precursor [(PMe2ArDipp2)Pt(olefin)] with germylene dimer [ArDipp2GeCl]2 (where ArDipp2 = C6H3-2,6-(C6H3-2,6-iPr2)2)). The resulting complex revealed remarkable ability for cooperative bond activation. Stoichiometric reactions with dihydrogen, water, methanol, ammonia and alkynes unveil the formation of Pt(II)-germyl compounds, characterized by distinct isomeric forms, whose flexibility derives from the particularly low-coordination. Its catalytic potential is explored in the hydrodehalogenation of aliphatic, aromatic and main-group halides under dihydrogen atmosphere using both thermal and photochemical conditions, demonstrating promising conversions even for more challenging alkyl chlorides.
Alkene Isomerization using a Heterogeneous Nickel-Hydride Catalyst
Authors: Chang Alison Sy-min , Kascoutas Melanie , Valentine Quinn , How Kiera , Thomas Rachel , Cook Amanda
Published: May 2024

Transition metal-catalyzed alkene isomerization is an enabling technology used to install an alkene distal to its original site. Due to their well-defined structure, homogeneous catalysts can be fine-tuned to optimize reactivity, stereoselectivity, and positional selectivity, but they often suffer from instability and non-recyclability. Heterogeneous catalysts are generally highly robust but continue to lack active-site specificity and are challenging to rationally improve through structural modification. Known single-site heterogeneous catalysts for alkene isomerization utilize precious metals and bespoke, expensive, and synthetically intense supports. Additionally, they generally have mediocre reactivity, inspiring us to develop a heterogeneous catalyst with an active site made from readily available compounds made of Earth-abundant elements. Previous work demonstrated that a very active homogeneous catalyst is formed upon protonation of Ni[P(OEt)3]4 by H2SO4, generating a [Ni–H]+ active site. This catalyst is incredibly active, but also decomposes readily, which severely limits its utility. Herein we show that by using a solid acid (sulfated zirconia, SZO300), not only is this de-composition prevented, but high activity is maintained, improved selectivity is achieved, and a broader scope of functional groups is tolerated. Preliminary mechanistic experiments suggest that the catalytic reaction likely goes through an intermolecular, two-electron pathway. A detailed kinetic study comparing the state-of-the-art Ni and Pd isomerization catalysts reveals that the highest activity and selectivity is seen with the Ni/SZO300 system. The reactivity of Ni/SZO300, is not limited to alkene isomerization; it is also a competent catalyst for hydroalkenylation, hydroboration, and hydrosilylation, demonstrating the broad application of this heterogeneous catalyst.
Precision Synthesis of Chimeric Peptides through Site-Specific Azomethine Ylide–Dehydroalanine Cycloaddition
Authors: Iwata Masaki , Yoshikai Naohiko , Kanemoto Kazuya
Published: May 2024

Site-selective conjugation of peptides is crucial for constructing structurally uniform peptide chimeras for applications such as drug discovery and drug delivery. Nevertheless, the site-specific late-stage transformation of peptides is challenging due to the presence of multiple nucleophilic sites, such as lysine ε-amine. In this work, we developed a three-component assembly method involving N-terminus/dehydroalanine (Dha)-selective peptide–peptide connections via a 1,3-dipolar cycloaddition reaction, resulting in the formation of peptide chimeras with complete endo-diastereoselectivity. Tolerating a broad range of functional groups, including the ɛ-amine of a lysine residue, the present method offers an opportunity for the expedient and modular assembly of readily accessible aldehyde, N-terminus-unprotected peptides, and peptide-based dehydroalanines into the chemically robust pyrrolidine ring.
Current strategies to improve CAR-T cell persistence
Authors: Ghorai Soren , Pearson Ashley
Published: May 2024

Chimeric antigen receptor T (CAR-T) cell therapy has transformed the field of immunology by redirecting T lymphocytes toward tumor antigens. Despite successes in attaining remission rates as high as 70%, the performance of CAR therapy is limited by the survival of T cells. T cell persistence is crucial as it sustains immune response against malignancies, playing a critical role in cancer treatment outcomes. This review explores various approaches to improve CAR-T cell persistence, focusing on the choice between autologous and allogeneic cell sources, optimization of culture conditions for T cell subsets, metabolite adjustments to modify T cell metabolism, the use of oncolytic viruses, and advancements in CAR design. While these approaches are promising on their own, combining them could further enhance the persistence of T cells, particularly in targeting solid tumors. Understanding the underlying mechanisms behind these strategies is essential for maximizing the potential of CAR-T therapy in treating cancer. Further research is needed to improve safety and efficacy and seamlessly integrate the discussed strategies into the manufacturing process.
Insights into Energetic Penalties in Electrochemical CO2 Separation Systems
Authors: Clarke Lauren , Brushett Fikile
Published: May 2024

While innovative electrochemical approaches continue to emerge for carbon capture, open questions remain regarding the performance characteristics of these nascent concepts. A wide range of energy requirements have been reported; the different sources of performance loss and their relative magnitudes are not yet fully understood, challenging both quantitative comparisons between devices and identification of performance improvement pathways. Herein, we develop a mathematical framework to evaluate the energetics of four-stage electrochemical separation systems in which soluble capture chemistries are activated and deactivated in an electrochemical reactor, and bind and release carbon dioxide (CO2) in separate units. Specifically, we construct a dimensionless electrochemical reactor model, derive key groups associated with thermodynamics, kinetics, ohmic resistance, and mass transport, and, subsequently, evaluate their impact on energetic penalties. We also discuss the use of this model for exploring different performance improvement pathways. Ultimately, this work seeks to facilitate understanding of the interplay between material properties, operating conditions, and energy requirements.
Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions
Authors: Seumer Julius , Jensen Jan H.
Published: May 2024

This study introduces a novel approach for the unrestricted de novo design of transition metal catalysts, leveraging the power of genetic algorithms (GAs) and density functional theory (DFT) calculations. By focusing on the Suzuki reaction, known for its significance in forming carbon-carbon bonds, we demonstrate the effectiveness of fragment-based and graph-based genetic algorithms in identifying novel ligands for palladium-based catalytic systems. Our research highlights the capability of these algorithms to generate ligands with desired thermodynamic properties, moving beyond the restriction of enumerated chemical libraries. Limitations in the applicability of machine learning models are overcome by calculating thermodynamic properties from first principle. The inclusion of synthetic accessibility scores further refines the search, steering it towards more practically feasible ligands. Through the examination of both palladium and alternative transition metal catalysts like copper and silver, our findings reveal the algorithms' ability to uncover unique catalyst structures within the target energy range, offering insights into the electronic and steric effects necessary for effective catalysis. This work not only proves the potential of genetic algorithms in the cost-effective and scalable discovery of new catalysts but also sets the stage for future exploration beyond predefined chemical spaces, enhancing the toolkit available for catalyst design.
Comparative Analysis of Conventional Machine Learning and Graph Neural Network Models for Perovskite Property Prediction
Authors: Jin Jirui , Faraji Somayeh , Liu Bin , Liu Mingjie
Published: May 2024

Perovskite materials, renowned for their versatility and remarkable properties, pose challenges in discovering optimal candidates due to the vast compositional space. Data-driven machine learning (ML) offers promise in expediting material discovery; however, the trade-off between accuracy and efficiency across different ML models for predicting perovskite properties is not well understood. In this study, we conducted a comprehensive assessment of various ML models for predicting the formation energy (Ef) and bandgap (Eg) of perovskites. We designed a protocol to extract perovskite structures from three databases based on the stoichiometry, octahedral lattice motif, and alignment with established perovskite prototype structures. Benchmarking conventional ML algorithms (CML) against graph neural network (GNN) models across three datasets, we identified the GATGNN model as the top performer, balancing exceptional prediction accuracy and computational efficiency. We further investigated the impact of data size on model performance, emphasizing the need for over 1000 data points for optimal prediction accuracy. Additionally, through SHAP analysis, we provided valuable insights into the interpretation of CML models in predicting Ef and Eg. Our study establishes a standardized benchmark for evaluating various ML models across diverse datasets of perovskite materials, facilitating future applications in materials science, particularly in model selection and the advancement of perovskite materials.
Erratum: Solvent Polarity under Vibrational Strong Coupling
Authors: Piejko Maciej , Boglio Benjamin , Patrahau Bianca , Joseph Kripa , Muller Cyprien , Devaux Eloïse , Ebbesen Thomas , Moran Joseph
Published: May 2024

In a research article published last year we reported red shifting of the charge transfer band of Reichardt’s dye in the visible spectrum when the solvent was vibrationally coupled to an optical cavity, indicating a change in the polarity of the solvent. The magnitude of the observed shifts correlated with the alkyl chain length of the alcohol solvents and with their polarizability and solvent-accessible surface area. Control experiments under off-resonance conditions in which none of the vibrational bands of interest were coupled to the cavity showed no shifts. We interpreted these experiments as evidence that strong coupling is responsible for the observed shifting, and that the change in solvent polarity was due to the impact of vibrational strong coupling (VSC) on London dispersion forces within the coupled solvent. However, additional experiments and transfer matrix simulations (TMS) to mimic the transmission of light through the optical Fabry Perot (FP) cavity have caused us to revisit this interpretation. We now believe that the observed shifts for Reichardt’s dye were an optical artifact caused by neglecting reflection when measuring absorbance in transmission mode. Unfortunately, the parameters found to modulate the magnitude of the shift in our experiments were also found to do the same in the TMS. We regret to not have identified the underlying reason for the shift in the absorption spectrum and hope that the simulation results presented here will be instructive for the Strong Coupling community. This spectral error does not undermine the conclusion of other published studies showing effects of VSC on London dispersion forces.
Transforming Aryl-Tetrazines into Bioorthogonal Scissors for Systematic Cleavage of trans-Cyclooctenes
Authors: Wilkovitsch Martin , Kuba Walter , Keppel Patrick , Sohr Barbara , Löffler Andreas , Kronister Stefan , Fernandez del Castillo Andres , Goldeck Marion , Dzijak Rastislav , Rahm Michal , Vrabel Milan , Svatunek Dennis , Carlson Jonathan , Mikula Hannes
Published: May 2024

Bioorthogonal bond-cleavage reactions have emerged as a powerful tool for precise spatiotemporal control of (bio)molecular function in the biological context. Among these chemistries, the tetrazine-triggered elimination of cleavable trans-cyclooctenes (click-to-release) stands out due to high reaction rates, versatility, and selectivity. Despite an increasing understanding of the underlying mechanisms, application of this reaction remains limited by the cumulative performance trade-offs (i.e., click kinetics, release kinetics, release yield) of existing tools. Efficient release has been restricted to tetrazine scaffolds with comparatively low click reactivity, while highly reactive aryl-tetrazines give only minimal release. By introducing hydroxyl groups onto aryl-tetrazine scaffolds, we have developed a new class of ‘bioorthogonal scissors’ with unique chemical performance. We demonstrate that hydroxyaryl-tetrazines achieve near-quantitative release upon accelerated click reaction with cleavable trans-cyclooctenes, as exemplified by click-triggered activation of a caged prodrug, intramitochondrial cleavage of a fluorogenic probe (turn-on) in live cells, and rapid intracellular bioorthogonal disassembly (turn-off) of a ligand-dye conjugate.
Describing Chiral Ligands in Palladium-catalyzed Decarboxylative Asymmetric Allylic Allylation: A Critical Comparison of Three Machine Learning Approaches
Authors: Galvin Declan , Aguilar Bejarano Eduardo Alberto , Rogers David , Woodward Simon , Özcan Ender , Guiry Patrick J. , Figueredo Grazziela
Published: May 2024

Despite its current popularity, machine learning (ML) applied to asymmetric catalysis remains underexplored. Present strategies include direct use of existing descriptors (e.g. those originally formulated for medicinal chemistry), the development of new bespoke steric and electronic descriptors, or the use of molecular graphs. This method diversity, in the absence of user guidelines, makes selecting an optimal ML algorithm unclear. The fact that asymmetric catalysis data sets are frequently small also make interpretable ML of chiral ligand understanding difficult to realize. Herein, we present an exhaustive evaluation of reaction representations in combination with different machine learning algorithms (including linear regression, random forests, gradient boosting, and graph neural networks) using a realistic-size database compromising 103 palladium- catalyzed decarboxylative asymmetric allylic alkylation (DAAA). This database consists of the combination of three different Trost-type ligands with 54 different substrates. It is concluded that our new bespoke steric and electronic descriptors offer the best performance, while overcoming the problem of interpretability of using existing topo-electronic descriptors, and the problem of data requirements of Graph Neural Networks.
A novel paradigm approach to design structural natural fiber composites from fully sustainable CO2-derived thermosets with outstanding interfacial strength and circular features
Authors: Seychal Guillem , Nickmilder Pierre , Lemaur Vincent , Ocando Connie , Grignard Bruno , Leclère Philippe , Detrembleur Christophe , Lazzaroni Roberto , Sardon Haritz , Aranburu Nora , Raquez Jean-Marie
Published: May 2024

We herein propose capitalizing on strong hydrogen bonding from novel bio-CO2-derived dynamic thermosets to achieve high-performance natural fiber composites (NFC) with circular features. CO2- and biomass-derived polyhydroxyurethane (PHU) thermosets were selected, for the first time of our knowledge, as matrices for their ability to make strong H-bond, resulting in outstanding mechanical properties for NFC. Exploiting this H-bond key feature, exceptional interface bonding between flax and PHU was confirmed by atomic force microscopy and rationalized by atomistic simulation. Without any treatment, an increase of 30% of stiffness and strength was unveiled compared to an epoxy benchmark, reaching 35 GPa and 440 MPa respectively. Related to the thermoreversible nature of hydroxyurethane moieties, cured flax-PHU were successfully self-welded and displayed promising properties, together with recyclability features. This opens advanced opportunities that cannot be reached with epoxy-based composites. Implementing CO2-derived thermosets in NFC could lead to more circular materials, critical for achieving sustainability goals.
FEMINISM and FEMINIST GROUNDED THEORY: A Comprehensive Research Analysis
Authors:   Premier University, Mohajan Haradhan Kumar
Published: May 2024

The purpose of this paper is to flourish the grounded theory (GT) methodology in qualitative research from the feminist viewpoint. Since the mid-1990s feminist researches on grounded theory have been started and researchers have been using this approach for the research on the basis of practical experiences. The nursing researchers, for the first time, draw on feminist principles in grounded theory for the better serving of the interests of women in healthcare. Feminist grounded theory (FGT) is the evolved form of the original grounded theory of Glaser and Strauss. Feminist research is a related area of social research and always thinks welfare of the women, especially those who are under estimated in the male dominated society. In every country some professions, such as nursing, home economics, nutrition, etc. are women dominated. Feminist grounded theory methodology research is well-fitted in these areas. In the 21st century, feminist grounded theory is appropriate, effective, and highly resourceful. In the past, women’s voices and views are frequently ignored in many cases, such as in academics and policy making. At present, feminist research is a growing field in research arena that creates concerns about the rights of women, and provides knowledge to bring them in light. This study exercises feminism and the structure of feminist nature of the grounded theory to change subordination of women and to reduce social inequality in all stages. The aim of this paper is to discuss and analyze feminist epistemologies and to highlight necessity of feminist grounded theory in the society.
Mathematical Analysis of SEIR Model to Prevent COVID-19 Pandemic
Authors:   Department of Civil Engineering, Chittagong University of Engineering & Technology, Chittagong, MOHAJAN Devajit , Mohajan Haradhan Kumar ,   Department of Mathematics, Premier University, Chittagong
Published: May 2024

This paper is to analyze Susceptible-Exposed-Infectious-Recovered (SEIR) COVID-19 pandemic model. In this article, a modified SEIR model is constructed and discusses various aspects of it with mathematical analysis to study the dynamic behavior of this model. Spread of this disease through immigration can be represented by the SEIR model. COVID-19 is a highly infectious disease that spread through talking, sneezing, coughing, and touching. In this model, there is an incubation period during the spread of the disease. During the gestation period, a patient is attacked by SARS-CoV-2 coronavirus and shows symptoms of COVID-19, but does not spread of the disease. The horizontal transmission of COVID-19 worldwide can be represented and explained by SEIR model. Maximal control of the pandemic disease COVID-19 can be possible by the optimum vaccination policies. The study also investigates the equilibrium of the disease. In the study a Lyapunov function is created to analyze the global stability of the disease-free equilibrium. The generation matrix method is analyzed to obtain the basic reproduction number and has discussed the global stability for COVID-19 spreading.
Franchising as a strategy for job creation in the clothing sector: A case study of Walvis Bay
Authors:   Cape Peninsula University of Technology, Shitemba Kristina , Onojaefe Darlington Peter ,   Cape Peninsula University of Technology, Kasse Sophie Nguepi ,   Cape Peninsula University of Technology, Ukpere Wilfred ,   University of Johannesburg
Published: May 2024

The franchise business model enjoys much support in both developed and developing countries. It is considered by many as a key contributor to economic growth and is also perceived as a vital vehicle for job creation. Unemployment rates in Namibia are currently a cause for concern and approaches are needed to stimulate job creation. This study reports on perceptions of franchising as a job creation strategy within the Walvis Bay area. The study employed a mixed method research design and used a survey questionnaire and semi-structured interviews to collect data. A total sample of n=110 completed the questionnaire, while n=6 participants were interviewed. The study results indicate a rapid growth and awareness of the franchise model in the food sector, while less growth was evident in the clothing sector. The franchise model was however, seen as a key avenue for stimulating economic growth and viable job creation strategy. Stronger incentivization is recommended, specifically in the areas of tax exemptions, export processing zones, introduction of specific franchise legislation and more expansive monetary and fiscal policies.