bluuebunny/crossref_metadata_2025_split huggingface dataset:
Utilization of an optimized AlphaFold protein model for structure‐based design of a selective HDAC11 inhibitor with anti‐neuroblastoma activity
Authors: Baselious Fady , Hilscher Sebastian , Hagemann Sven , Tripathee Sunita , Robaa Dina , Barinka Cyril , Hüttelmaier Stefan , Schutkowski Mike , Sippl Wolfgang 
Published: July 2024

AbstractAlphaFold is an artificial intelligence approach for predicting the three‐dimensional (3D) structures of proteins with atomic accuracy. One challenge that limits the use of AlphaFold models for drug discovery is the correct prediction of folding in the absence of ligands and cofactors, which compromises their direct use. We have previously described the optimization and use of the histone deacetylase 11 (HDAC11) AlphaFold model for the docking of selective inhibitors such as FT895 and SIS17. Based on the predicted binding mode of FT895 in the optimized HDAC11 AlphaFold model, a new scaffold for HDAC11 inhibitors was designed, and the resulting compounds were tested in vitro against various HDAC isoforms. Compound 5a proved to be the most active compound with an IC50 of 365 nM and was able to selectively inhibit HDAC11. Furthermore, docking of 5a showed a binding mode comparable to FT895 but could not adopt any reasonable poses in other HDAC isoforms. We further supported the docking results with molecular dynamics simulations that confirmed the predicted binding mode. 5a also showed promising activity with an EC50 of 3.6 µM on neuroblastoma cells.
Fixed‐time adaptive event‐triggered fault‐tolerant control of nonlinear systems with actuator failures
Authors: Chen Qi , Wu Li‐Bing , Chen Ming , Liu Ming‐Rui 
Published: July 2024

AbstractThe problem of fixed‐time adaptive event‐triggered fault‐tolerant control (FTC) is investigated for a class of nonlinear systems with actuator failures in this paper. Firstly, by utilizing back‐stepping algorithm and the fixed‐time stable criterion, a novel fixed‐time adaptive fault‐tolerant controller and parameter updated laws in forms of nonlinear differential equations are developed to counteract actuator faults and parameter uncertainties in fixed time. Then, the event‐triggered mechanism based on the relative threshold method is applied to the proposed control scheme to save network resources. Furthermore, by the Lyapunov stability theory, it can be proven that all the closed‐loop signals of system remain bounded, and the tracking error converges into a small neighborhood of the origin within fixed time interval. Finally, the simulation examples are shown to verify the feasibility and efficiency of the presented strategy.
Exploring Impurity Effects and Catalyst Surface Features in Furfural Electroreduction for Jet Fuel Precursor Production: Experimental and Molecular Dynamics Insights
Authors: Rabet Sahar , Tobaschus Willi , Chung Gaseng , Gimpel Thomas , Raabe Gabriele , Schröder Daniel , Munirathinam Balakrishnan 
Published: July 2024

AbstractThis research investigates the impact of laser‐structuring of lead electrodes on the selectivity and production rate of hydrofuroin, a valuable jet fuel precursor derived from furfural (FF). Laser structuring of electrodes led to a slight enhancement in hydrofuroin selectivity, along with an improved production rate, suggesting promising advancements in electrosynthesis methodologies. The addition of acetic acid as an impurity did not significantly affect the selectivity or the production rate. This finding indicates that the catalytic activity of the electrode surface was not diminished by this impurity. Analysis via high‐performance liquid chromatography revealed the presence of two isomers of hydrofuroin, indicating a complex reaction pathway. Combined experimental and molecular dynamics simulations indicated inner sphere adsorption of FF and H+ ions and outer sphere dimerization reaction to form hydrofuroin. These findings offer insights into surface morphology, adsorption, and reaction pathways, guiding future optimization of catalytic systems for sustainable chemical synthesis.
Fractional Jaya election‐based optimization enabled routing and charge scheduling for electric vehicle in cloud‐assisted Vehicular Ad Hoc NETwork
Authors: Pushparajan Ramesh , Devaraj Tamilarasi , Balaji Damodhar Timiri Sonachalam , Kannan Chandrasekaran 
Published: July 2024

SummaryElectric vehicles (EVs) are the emerging environmentally friendly approach that is used to minimize greenhouse gases and carbon dioxide (CO2) emissions in the atmosphere. A clear strategy is required for scheduling charging stations (CS) to EVs based on their applications. In this research work, a robust routing and effective charge scheduling approach are devised using a cloud‐assisted Vehicular Ad Hoc NETwork (VANET) for charging EVs. Here, the multi‐objectives, like predicted traffic density, battery power, and distance, are used to identify the optimal routing of EV to CS. The predicted traffic density is evaluated using Deep Long Short Term Memory (DLSTM) and is trained using a developed Jaya Election‐Based Optimization Algorithm (JEBOA), which is the incorporation of Jaya Optimization (Jaya) and Election‐Based Optimization Algorithm (EBOA). Next to optimal routing, the charge scheduling process is carried out using the Fractional Jaya Election‐Based Optimization Algorithm (Fractional JEBOA) by considering the priority, response time, and latency of the EV. The designed Fractional JEBOA is the integration of Fractional Calculus (FC) and the developed JEBOA. Moreover, the various evaluation metrics are considered to calculate the performance of the designed method, which attained a delay of 0.243 ms, distance of 35 km, power of 95 W, response time of 0.441 s and traffic density of 0.664.
Characteristics of the immune environment in prostate cancer as an adjunct to immunotherapy
Authors: Yin Xinhai , Wu Yadong , Song Jukun 
Published: July 2024

AbstractBackground and AimsThe tumor microenvironment (TME) exerts an important role in carcinogenesis and progression. Several investigations have suggested that immune cell infiltration (ICI) is of high prognostic importance for tumor progression and patient survival in many tumors, particularly prostate cancer. The pattern of immune infiltration of PCa, on the other hand, has not been thoroughly understood.MethodsThe Cancer Genome Atlas (TCGA) and the Gene Expression Omnibus (GEO) datasets on PCa were obtained, and several datasets were merged into one data set using the “ComBat” algorithm. The ICI profiles of PCa patients were then to be uncovered by two computer techniques. The unsupervised clustering method was utilized to identify three ICI patterns in tumor samples, and Principal Component Analysis (PCA) was conducted to estimate the ICI score.ResultsThree different clusters of three ICIs were identified in 1341 PCa samples, which also correlated with different clinical features/characteristics and biological pathways. Patients with PCa are classified into high and low subtypes based on the ICI scores extracted from immune‐associated signature genes. High ICI score subtypes are associated with a worse prognosis, which may intrigue the activation of cancer‐related and immune‐related pathways such as pathways involving Toll‐like receptors, T‐cell receptors, JAK‐STAT, and natural killer cells. The ICI score was linked to tumor mutation load and immune/cancer‐relevant signaling pathways, which explain prostate cancer's poor prognosis.ConclusionThe findings of this study not only advanced our knowledge of the mechanism of immune response in the prostate tumor microenvironment but also provided a novel biomarker, that is, the ICI score, for disease prognosis and guiding precision immunotherapy.
Maternal substance use, unpredictability of sensory signals and child cognitive development: An exploratory study
Authors: Hyysalo Noora , Sorsa Minna , Holmberg Eeva , Korja Riikka , Davis Elysia Poggi , Mykkänen Eveliina , Flykt Marjo 
Published: July 2024

AbstractMaternal substance use and unpredictable maternal sensory signals may affect child development, but no studies have examined them together. We explored the unpredictability, frequency and duration of maternal sensory signals in 52 Caucasian mother–child dyads, 27 with and 25 without maternal substance use. We also examined the association between unpredictable maternal signals and children's cognitive development. Maternal sensory signals were evaluated with video‐recorded dyadic free‐play interactions at child age of 24 months. Children's cognitive development was evaluated with Bayley‐III at 24 months and with WPPSI‐III at 48 months. We found similar unpredictability, frequency and duration of sensory signals between substance‐using and non‐using mothers. Higher unpredictability of maternal sensory signals was robustly linked with poorer child cognitive development at 24 months. The link persisted, although weakened to 48 months. Unpredictability of maternal sensory signals may be a vital parenting aspect shaping children's development, but more research is needed in high‐risk groups.Highlights
We examined unpredictability, frequency and duration of maternal sensory signals among substance‐using and non‐using mothers, and the associations between unpredictability and children's cognitive development.
We assessed sensory signals with dyadic free‐play interaction and children's cognitive development with standardized tests. Groups showed similar sensory signal unpredictability, frequency and duration. Unpredictable sensory signals were linked with poorer child cognitive development at 24 and 48 months.
Unpredictability of maternal sensory signals is a potentially vital aspect of parental care in shaping children's development. More research is needed especially including high‐risk mothers.
Is inflation targeting effective? Lessons from global financial crisis and COVID‐19 pandemic
Authors: Sethi Chandan , Mishra Bibhuti Ranjan 
Published: July 2024

AbstractThis paper explores the influence of inflation targeting (IT) policy on macroeconomic performance in 24 Asian economies by taking a wide range of macroeconomic variables from 2001 to 2022. Specifically, the study seeks to evaluate the influence of IT on macroeconomic performance during the global financial crisis (GFC) and the COVID‐19 pandemic periods separately. The empirical analysis comprises three approaches: propensity score matching, difference‐in‐differences, and panel‐corrected standard error methods. The empirical investigation reveals that IT significantly impacts inflation and its volatility during the GFC. In contrast, the effect on the unemployment rate is not statistically significant. Further, IT statistically influences the inflation and unemployment rates throughout the COVID‐19 pandemic. In contrast, its impact on inflation volatility during the COVID‐19 pandemic is not evident. Our results have significant policy implications for the Asian economies. It may be suggested that low‐income countries could benefit from implementing IT policy as a tool to ensure stable inflation. However, there is a need for continuous policy adaptation and targeted interventions to address evolving economic challenges, especially in situations like crises.
Clinical outcomes in people with diabetes‐related foot infections: Analysis from a limb preservation service infection database
Authors: Malone Matthew , Bergamin Emma , Hayashi Kenshin , Schwarzer Saskia , Dickson Hugh G. , Lau Namson , Lavery Lawrence A. , Commons Robert J. 
Published: July 2024

AbstractBackgroundDiabetes‐related foot infections are common and represent a significant clinical challenge. There are scant data about outcomes from large cohorts. The purpose of this study was to report clinical outcomes from a large cohort of people with diabetes‐related foot infections.MethodsA tertiary referral hospital limb preservation service database was established in 2018, and all new episodes of foot infections were captured prospectively using an electronic database (REDCap). People with foot infections between January 2018 and May 2023, for whom complete data were available on infection episodes, were included. Infection outcomes were compared between skin and soft tissue infections (SST‐DFI) and osteomyelitis (OM) using chi‐square tests.ResultsData extraction identified 647 complete DFI episodes in 397 patients. The data set was divided into two cohorts identifying each infection episode and its severity as either SST‐DFI (N = 326, 50%) or OM (N = 321, 50%). Most infection presentations were classified as being moderate (PEDIS 3 = 327, 51%), with 36% mild (PEDIS 2 = 239) and 13% severe (PEDIS 4 = 81). Infection resolution occurred in 69% (n = 449) of episodes with failure in 31% (n = 198). Infection failures were more common with OM than SST‐DFI (OM = 140, 71% vs. SST‐DFI = 58, 29%, p < 0.00001). In patients with SST‐DFI a greater number of infection failures were observed in the presence of peripheral arterial disease (PAD) compared to the patients without PAD (failure occurred in 30% (31/103) of episodes with PAD and 12% (27/223) of episodes without PAD; p < 0.001). In contrast, the number of observed infection failures in OM episodes were similar in patients with and without PAD (failure occurred in 45% (57/128) of episodes with PAD and 55% (83/193) of episodes without PAD; p = 0.78).ConclusionsThis study provides important epidemiological data on the risk of poor outcomes for DFI and factors associated with poor outcomes in an Australian setting. It highlights the association of PAD and treatment failure, reinforcing the need for early intervention to improve PAD in patients with DFI. Future randomised trials should assess the benefits of revascularisation and surgery in people with DFI and particularly those with OM where outcomes are worse.
Growth rates of the bipartite Erdős–Gyárfás function
Authors: Li Xihe , Broersma Hajo , Wang Ligong 
Published: July 2024

AbstractGiven two graphs and a positive integer , an ‐coloring of is an edge‐coloring of such that every copy of in receives at least distinct colors. The bipartite Erdős–Gyárfás function is defined to be the minimum number of colors needed for to have a ‐coloring. For balanced complete bipartite graphs , the function was studied systematically in Axenovich et al. In this paper, we study the asymptotic behavior of this function for complete bipartite graphs that are not necessarily balanced. Our main results deal with thresholds and lower and upper bounds for the growth rate of this function, in particular for (sub)linear and (sub)quadratic growth. We also obtain new lower bounds for the balanced bipartite case, and improve several results given by Axenovich, Füredi and Mubayi. Our proof techniques are based on an extension to bipartite graphs of the recently developed Color Energy Method by Pohoata and Sheffer and its refinements, and a generalization of an old result due to Corrádi.
Demonstrating the use of population level data to investigate trends in the rate, radiation dose and cost of Computed Tomography across clinical groups: Are there any areas of concern?
Authors: Kamarova Sviatlana , Youens David , Ha Ninh T. , Bulsara Max , Doust Jenny , Fox Richard , Kritz Marlene , McRobbie Donald , O'Leary Peter , Parizel Paul M. , Slavotinek John , Wright Cameron , Moorin Rachael 
Published: July 2024

AbstractIntroductionIncreases in computed tomography (CT) use may not always reflect clinical need or improve outcomes. This study aimed to demonstrate how population level data can be used to identify variations in care between patient groups, by analysing system‐level changes in CT use around the diagnosis of new conditions.MethodsRetrospective repeated cross‐sectional observational study using West Australian linked administrative records, including 504,723 adults diagnosed with different conditions in 2006, 2012 and 2015. For 90 days pre/post diagnosis, CT use (any and 2+ scans), effective dose (mSv), lifetime attributable risk (LAR) of cancer incidence and mortality from CT, and costs were assessed.ResultsCT use increased from 209.4 per 1000 new diagnoses in 2006 to 258.0 in 2015; increases were observed for all conditions except neoplasms. Healthcare system costs increased for all conditions but neoplasms and mental disorders. Effective dose increased substantially for respiratory (+2.5 mSv, +23.1%, P < 0.001) and circulatory conditions (+2.1 mSv, +15.4%, P < 0.001). The LAR of cancer incidence and mortality from CT increased for endocrine (incidence +23.4%, mortality +18.0%) and respiratory disorders (+21.7%, +23.3%). Mortality LAR increased for circulatory (+12.1%) and nervous system (+11.0%) disorders. The LAR of cancer incidence and mortality reduced for musculoskeletal system disorders, despite an increase in repeated CT in this group.ConclusionsUse and costs increased for most conditions except neoplasms and mental and behavioural disorders. More strategic CT use may have occurred in musculoskeletal conditions, while use and radiation burden increased for respiratory, circulatory and nervous system conditions. Using this high‐level approach we flag areas requiring deeper investigation into appropriateness and value of care.
Novel quantum‐dot cellular automata BCD to excess‐3 code converter
Authors: Akbari‐Hasanjani Reza , Kianpour Moein , Dehbozorgi Leila , Sabbaghi‐Nadooshan Reza , Haghparast Majid 
Published: July 2024

AbstractBinary‐code decimal (BCD) to Excess‐3 converters (BCD‐XS3) can be used as an interface between two systems with different codes, and they can be used to synchronize those systems. Two novel approaches for quantum dot cellular automata BCD‐XS3 are suggested, and the design parameters and the amount of energy dissipation are examined. The results have shown that design parameters in two designs of BCD‐XS3 have been optimized. The new designs of the BCD‐XS3 circuits are simulated, and the proposed design is examined in terms of complexity, latency, and total area. Design parameters have been optimized, showing the reduction in design parameters in the two proposed approaches, which are single layers. The first proposed design uses 119 cells with a delay of 1.5 clock cycles whose number of cells, complexity, and total area are improved by 16.78%, 25%, and 18.18%, respectively, compared with the best previous work. The second proposed design uses 81 cells with a delay of 1 clock. The number of cells, complexity, and total area are improved by 43.35%, 50%, and 50%, respectively, comparing the best previous work. Also, this study investigates the energy consumption in BCD‐XS3 for 0.5Ek, 1Ek, and 1.5Ek tunneling energy, which is improved by 31.00%, 33.01%, and 34.68%, respectively, for the first design and 42.59%, 48.74%, and 52.46% for the second design.
Living in Mediterranean cities in the context of climate change: A review
Authors: Nastos Panagiotis , Saaroni Hadas 
Published: July 2024

AbstractThe Mediterranean region contains some of the areas with the highest urban density in the world, and these areas keep expanding, making this region a “hotspot” of climate change. Life in the Mediterranean unfolds predominantly outdoors throughout the year, exposing its inhabitants to an evolving climate that is progressively harsher and punctuated by increasingly frequent extreme weather events. More and more people are going to be exposed to severe heat waves, droughts, water shortage, dust storms, forest fires and poor air quality on the one hand, and torrential rains and floods on the other hand. The urban heat island further increases thermal stress of city dwellers and plays a key role in citizens' health and well‐being. In this exhaustive review, based on state‐of‐the‐art studies we delve into the realm of climate change and extreme weather phenomena as they intersect with urban populations in Mediterranean cities, both in the present and in the foreseeable future. Our focus lies on identifying knowledge gaps, inconsistencies in observed climatic hazards and shortcomings in assessing the associated risks and their societal and environmental ramifications. Moreover, we undertake a comprehensive survey of future predictions exploring the variables thermal stress, air pollution, air quality and characteristics of the hydro‐climatic systems, that is, droughts, fires and floods. Yet, critical knowledge gaps persist in understanding the science, the coping mechanisms, the strategies for preparedness and adaptation and the intricate interplay between these facets and societal dynamics. The developing countries in the Mediterranean region stand exceptionally vulnerable. It is imperative for more affluent nations to share their expertise and extend assistance to less developed counterparts, aiding them in navigating climate‐related challenges, devising adaptive strategies and facilitating their implementation.
Sales promotion and supply chain finance for shopping days: Strategies of e‐commerce platform and seller
Authors: Zhang Yujie , Cai Jianhu , Shan Xueshu , Li Siqing , Shou Yongyi 
Published: July 2024

AbstractIn shopping days, e‐commerce platforms (ECPs) and their sellers cooperate to promote sales through price discount and marketing effort. Supply chain finance (SCF) has been offered by ECPs to fuel sellers' preparations for shopping days. An ECP‐seller supply chain (PSSC) model is constructed to study the strategic interaction between the ECP and the seller. Given a price discount rate, we derive the ECP's optimal marketing effort level and feasible SCF service rule, as well as the seller's optimal supply quantity and financing decisions. Furthermore, we identify a price‐discount‐rate interval, in which the Pareto improvement of the PSSC can be achieved.
Anthropometry for predicting cardiometabolic disease risk factors in adolescents
Authors: Xie Luyu , Kim Joohan , Almandoz Jaime P. , Clark John , Mathew M. Sunil , Cartwright Bethany R. , Barlow Sarah E. , Lipshultz Steven E. , Messiah Sarah E. 
Published: July 2024

AbstractObjectiveEarly screening prevents chronic diseases by identifying at‐risk adolescents through anthropometric measurements, but predictive value in diverse groups is uncertain.MethodsA cross‐sectional analysis of 12‐ to 19‐year‐old individuals from the 2017–2018 National Health and Nutrition Examination Survey (NHANES) assessed the predictive ability of BMI percentile, total body fat percentage, waist circumference (WC), and waist‐hip ratio (WHR) for four cardiometabolic risk factors across race and ethnicity groups using receiver operating characteristic curves.ResultsThe unweighted sample (N = 1194; 51.2% male individuals; 23.7% Hispanic, 13.2% non‐Hispanic Black [NHB], 51.1% non‐Hispanic White [NHW], 12.0% other/multirace) had a weighted prevalence of elevated blood pressure of 2.7%, hyperglycemia of 36.8%, hypertriglyceridemia of 4.8%, and low high‐density lipoprotein (HDL) cholesterol of 15%. WHR (area under the curve [AUC] = 0.77), WC (AUC = 0.77), and BMI percentile (AUC = 0.73) outperformed total body fat percentage (AUC = 0.56) in predicting elevated blood pressure (p < 0.001 for all). BMI percentile was more accurate than total body fat percentage in predicting hypertriglyceridemia (AUC = 0.70 vs. 0.59; p = 0.02) and low HDL cholesterol (AUC = 0.69 vs. 0.59; p < 0.001). Race and ethnicity‐based predictions varied: NHW adolescents had the highest AUC (0.89; p < 0.01) for elevated blood pressure prediction compared with Hispanic and NHB adolescents (AUC = 0.77 for both). Total body fat percentage was more accurate in predicting low HDL cholesterol among Hispanic versus NHW adolescents (AUC = 0.73 vs. 0.58; p = 0.04).ConclusionsWHR, WC, and BMI percentile are better predictors of cardiometabolic risk factors in adolescents than total body fat percentage. Predictive abilities differed by race and ethnicity, highlighting the importance of tailored risk assessment strategies.