bluuebunny/crossref_metadata_2025 huggingface dataset:
A membrane permeability database for nonpeptidic macrocycles
Authors: Feng Qiushi , De Chavez Danjo , Kihlberg Jan , Poongavanam Vasanthanathan
Published: January 2025

The process of developing new drugs is arduous and costly, particularly for targets classified as “difficult-to-drug.” Macrocycles show a particular ability to modulate difficult-to-drug targets, including protein-protein interactions, while still allowing oral administration. However, the determination of membrane permeability, critical for reaching intracellular targets and for oral bioavailability, is laborious and expensive. In silico methods are a cost-effective alternative, enabling predictions prior to compound synthesis. Here, we present a comprehensive online database (https://swemacrocycledb.com/), housing 5638 membrane permeability datapoints for 4216 nonpeptidic macrocycles, curated from the literature, patents, and bioactivity repositories. In addition, we present a new descriptor, the “amide ratio” (AR), that quantifies the peptidic nature of macrocyclic compounds, enabling the classification of peptidic, semipeptidic, and nonpeptidic macrocycles. Overall, this resource fills a gap among existing databases, offering valuable insights into the membrane permeability of nonpeptidic and semipeptidic macrocycles, and facilitating predictions for drug discovery projects.
One-week test-retest recordings of resting cardiorespiratory data for reliability analysis
Authors: Schumann Andy , Lukas Franziska , Rieger Katrin , Gupta Yubraj , Bär Karl-Jürgen
Published: January 2025

Heart rate variability (HRV) is a key indicator of cardiac autonomic function, making reliable assessment crucial. To examine the test-retest stability of resting HRV in healthy individuals, fifty participants attended two lab sessions within a week, at the same time of day. After a 5-minute acclimatization period, electrocardiogram and respiration were recorded at rest. For validation, average heart rate and RMSSD were assessed over 15 minutes using a validated open-source toolbox. Test-retest agreement was evaluated using intra-class correlation (ICC), and coefficients of variation (CV). Mean heart rate showed high stability (ICC = 0.81, CV = 6%), while RMSSD had lower concordance (ICC = 0.75) and greater variation (CV = 30%). These findings indicate good test-retest agreement for standard HRV features. However, a wide range of methodologies exists for assessing various properties of heart rate dynamics. This database is intended to support other researchers in testing additional HRV metrics to evaluate their reliability in healthy individuals.
Combating COVID-19 and its co-infection by Aspergillus tamarii SP73-EGY using in vitro and in silico Studies
Authors: Abdelsalam Eman , Ibrahim Amal Mosad , El-Rashedy Ahmed A. , Abdel-Aziz Mohamed S. , Kutkat Omnia , EL-Hady Faten K. Abd
Published: January 2025

The COVID-19 pandemic has caused significant mortality and morbidity for millions of people. Severe Acute Respiratory Syndrome-2 (SARS-CoV-2) virus is capable of causing severe and fatal diseases. We evaluated the antiviral properties of Aspergillus tamarii SP73-EGY isolate extract against low pathogenic coronavirus (229E), Adeno-7- and Herpes-2 viruses. The extract showed a high selectivity index (SI = 43.4) and a significant inhibition of 229E (IC50 = 8.205 μg/ml). It was stronger than the drug control, remdesivir (IC50 = 38.2 μg/ml, SI = 7.29). However, the extract showed minimal efficacy against Adeno-7- and Herpes-2-Viruses (IC50 = 22.52, 47.79 μg/ml, and SI = 6.75, 5.08, respectively). It exhibited profound efficacy against the highly pathogenic SARS-CoV-2 (IC50 = 8.306 μg/ml, SI = 42.2). Kojic acid, the primary component of the extract, showed substantial antiviral activity against SARS-CoV-2 (IC50 = 23.4 μg/ml, SI = 5.6), Remdesivir (IC50 = 4.55 μg/ml, SI = 61.45). Therefore, the extract demonstrated the most notable antiviral characteristics against coronavirus infection. Co-infecting microorganisms may contribute to immune system deterioration and airway injury caused by SARS-CoV-2. The extract showed significant efficacy against E. coli and P. aeruginosa, with an inhibition range of 3.5–10 mm at a concentration of 200 mg/ml. A molecular docking study showed that hexadecanoic, Kojic, octanoic acids, and 4(4-Methylbenzylidene)cyclohexane-1,3-dione have stronger binding affinity to the SARS-CoV-2 Mpro than Remdesivir. Molecular dynamics simulations were employed to examine the structural stability and flexibility of these complexes. This confirmed the high binding affinities of Kojic acid and 4(4-Methylbenzylidene)cyclohexane-1,3-dione, thereby proving their potential as novel anti-SARS-CoV-2.
Analysis and prediction of condylar resorption following orthognathic surgery
Authors: Verhelst Pieter-Jan , Janssens Sigrid , Matthews Harold , Begnoni Giacomo , Claes Peter , Shaheen Eman , Peeters Hilde , Politis Constantinus , Jacobs Reinhilde
Published: January 2025

Condylar resorption is a feared complication of orthognathic surgery. This study investigated condylar resorption in a cohort of 200 patients This allowed for a powerful update on incidence and risk factors. 9.5% of patients developed resorption. These patients had on average, 17% volume loss with 3.9 mm ramal height loss and 3.1 mm posterior mandibular displacement. 2% of patients had bilateral resorption. Univariable analysis identified a younger age, a bimaxillary + genioplasty procedure, larger mandibular advancements, upward movements of the distal segment, a higher counterclockwise pitch of the distal segment, smaller preoperative condylar volumes and a higher anterior/posterior lower facial height ratio as risk factors on a patient level. Univariable analysis on a condylar level also identified compressive movements of the ramus and a higher mandibular plane angle as risk factors. Using machine learning for the multivariable analysis, the amount of mandibular advancement was the most important predictor for condylar resorption. There were no differences in preoperative mandibular, ramal or condylar shape between patients with or without resorption. These findings suggest condylar resorption may be more common than thought. Identifying risk factors allows surgical plans to be adjusted to reduce the likelihood of resorption, and patients can be more selectively screened postoperatively.
Synthesis and crystal structure of piperidinyl propanenitrile towards the preparation of piperidine based bioactive films for drug delivery applications
Authors: Mohamed-Ezzat Reham A. , Hasanin Mohamed S. , Kariuki Benson M. , Dacrory Sawsan
Published: January 2025

Compounds containing the piperidine group are highly attractive as building blocks for designing new drugs. Functionalized piperidines are of significant interest due to their prevalence in the pharmaceutical field. Herein, 3-oxo-3-(piperidin-1-yl) propanenitrile has been synthesized, and piperidine-based sodium alginate/poly(vinyl alcohol) films have been prepared. The polymeric films display potency and potential for application to fight against microbial infections. The films could also help maintain interaction with tissue to ensure the controlled release of therapeutic molecules. Thus, they are promising in developing drug delivery systems essential in the pharmaceutical industry. The structure of the 3-oxo-3-(piperidin-1-yl)propanenitrile was confirmed via spectroscopic and single crystal x-ray diffraction techniques. A homogenous solution of sodium alginate (SA) was used to prepare the film by the casting method in the presence of poly(vinyl alcohol) (PVA) and 3-oxo-3-(piperidin-1-yl)propanenitrile (PPN). The prepared films were characterized physiochemically via FTIR, XRD, and TGA. The film morphology was studied using SEM. The antimicrobial potency of the prepared films was assessed against various species of microorganisms. The physicochemical analysis indicated that the films were bound by chemical and physical bond formation between the cyano group of 3-oxo-3-(piperidin-1-yl)propanenitrile, methylene group of PVA, and the hydroxyl group of SA. The films showed smooth, homogenous surfaces and good mechanical properties. The results revealed that the films are bioactive, as indicated by promising antimicrobial potency against P. aeruginosa, S. aureus, E. coli, B. subtilis, and C. albicans, with high potency as well as moderate activity against A. niger. Polymeric films have promising potential to be utilized in drug delivery applications.
Canagliflozin alleviates acetaminophen-induced renal and hepatic injury in mice by modulating the p-GSK3β/Fyn-kinase/Nrf-2 and p-AMPK-α/STAT-3/SOCS-3 pathways
Authors: Bishr Abeer , El-Mokadem Bassant M. , Gomaa Asmaa A.
Published: January 2025

Despite the fact that canagliflozin (Cana), a sodium-glucose cotransporter 2 inhibitor, is an anti-diabetic medication with additional effects on the kidney, there is limited experimental data to deliberate its hepato-reno-protective potentiality. Acetaminophen (APAP) overdose remains one of the prominent contributors to hepato-renal damage. Aim: Our study assessed the novel effect of Cana against APAP-induced toxicities. Main methods: mice were randomized into five groups: negative control, Cana25, APAP, Cana10 + APAP, and Cana25 + APAP. Cana was given for 5 days; a single dose of APAP was injected on the 6th day, followed by the scarification of animals 24 h later. Key findings: Pre-treatment with Cana ameliorated hepatic and renal functions, whereas, on the molecular levels, Cana promoted hepatic/renal P-AMP-activated protein kinase-α/ protein kinase B (p-Akt)/Glycogen synthase kinase (p-GSK3β) protein expression. Alternatively, Cana dampened the expression of STAT-3 and Fyn-kinase genes with a subsequent increase in the contents of suppressor of cytokine signaling (SOCS)-3 and also boosted the contents of the nuclear factor erythroid related factor 2 (Nrf-2)/heme oxygenase (HO)-1/ NADPH quinone oxidoreductase (NQO)-1 axis. The crosstalk between these paths ameliorated the APAP-induced hepatorenal structural alterations. Significance: Cana hepatorenal protective impact was provoked partly through modulating p-AMPK-α /SOCS-3/STAT-3 and GSK3β/Fyn-kinase signaling for its anti-inflammatory and antioxidant effects.
Validation of energy valley optimization for adaptive fuzzy logic controller of DFIG-based wind turbines
Authors: Elnaghi Basem E. , Ismaiel Ahmed M. , El Sayed Abdel-Kader Fathy , Abelwhab M. N. , Mohammed Reham H.
Published: January 2025

This study presents a novel optimization algorithm known as the Energy Valley Optimizer Approach (EVOA) designed to effectively develop six optimal adaptive fuzzy logic controllers (AFLCs) comprising 30 parameters for a grid-tied doubly fed induction generator (DFIG) utilized in wind power plants (WPP). The primary objective of implementing EVOA-based AFLCs is to maximize power extraction from the DFIG in wind energy applications while simultaneously improving dynamic response and minimizing errors during operation. The performance of the EVOA-based AFLCs is thoroughly investigated and benchmarked against alternative optimization techniques, specifically chaotic billiards optimization (C-BO), genetic algorithms (GA), and marine predator algorithm (MPA)-based optimal proportional-integral (PI) controllers. This comparative analysis is crucial in establishing the efficacy of the proposed method. To validate the proposed approach, experimental assessments are conducted using the DSpace DS1104 control board, allowing for real-time application of the control strategies. The results indicate that the EVOA-AFLCs outperform the C-BO-based AFLCs, GA-based AFLCs, and MPA-based optimal PIs in several key performance metrics. Notably, the EVOA-AFLCs exhibit rapid temporal response, a high rate of convergence, reduced peak overshoot, diminished undershoot, and significantly lower steady-state error. The EVOA-AFLC outperforms the C-BO-AFLC and GA-AFLC in terms of efficiency, transient responses, and oscillations. In comparison to the MPA-PI, it improves speed tracking by 86.3%, the GA-AFLC by 56.36%, and the C-BO by 39.3%. Moreover, integral absolute error (IAE) for each controller has been calculated to validate the system wind turbine performance. The EVOA-AFLC outperforms other approaches significantly, achieving a 71.2% reduction in average integral absolute errors compared to the GA-AFLC, 24.4% compared to the C-BO-AFLC, and an impressive 84% compared to the MPA-PI. These findings underscore the potential of the EVOA as a robust and effective optimization tool for enhancing the performance of adaptive fuzzy logic controllers in DFIG-based wind power systems.
Spike reliability is cell type specific and shapes excitation and inhibition in the cortex
Authors: Russo Simone , Stanley Garrett B. , Najafi Farzaneh
Published: January 2025

Neurons encode information in the highly variable spiking activity of neuronal populations, so that different repetitions of the same stimulus can generate action potentials that vary significantly in terms of the count and timing. How does spiking variability originate, and does it have a functional purpose? Leveraging large-scale intracellular electrophysiological data, we relate the spiking reliability of cortical neurons in-vitro during the intracellular injection of current resembling synaptic inputs to their morphologic, electrophysiologic, and transcriptomic classes. Our findings demonstrate that parvalbumin+ (PV) interneurons, a subclass of inhibitory neurons, show high reliability compared to other neuronal subclasses, particularly excitatory neurons. Through computational modeling, we predict that the high reliability of PV interneurons allows for strong and precise inhibition in downstream neurons, while the lower reliability of excitatory neurons allows for integrating multiple synaptic inputs leading to a spiking rate code. These findings illuminate how spiking variability in different neuronal classes affect information propagation in the brain, leading to precise inhibition and spiking rate codes.
A secure and energy-efficient routing using coupled ensemble selection approach and optimal type-2 fuzzy logic in WSN
Authors: Ambareesh S. , Chavan Pundalik , Supreeth S. , Nandalike Rajesh , Dayananda P. , Rohith S.
Published: January 2025

Wireless sensor networks (WSNs) are imperative to a huge range of packages, along with environmental monitoring, healthcare structures, army surveillance, and smart infrastructure, however they’re faced with numerous demanding situations that impede their functionality, including confined strength sources, routing inefficiencies, security vulnerabilities, excessive latency, and the important requirement to keep Quality of Service (QoS). Conventional strategies generally goal particular troubles, like strength optimization or improving QoS, frequently failing to provide a holistic answer that effectively balances more than one crucial elements concurrently. To deal with those challenges, we advocate a novel routing framework that is both steady and power-efficient, leveraging an Improved Type-2 Fuzzy Logic System (IT2FLS) optimized by means of the Reptile Search Algorithm (RSA). This modern framework employs weighted ensemble clustering and matched ensemble choice techniques, facilitating strong cluster formation and resulting in a substantial 98% development in community lifetime, an 80% enhancement in packet delivery ratio (PDR), and a 45% reduction in average power consumption while as compared to current protocols. The IT2FLS model dynamically adapts routing selections by means of assessing key parameters, consisting of dynamic accept as true with factors, node power ranges, course delays, and energy consumption fees, whilst the RSA algorithm exceptional-tunes the bushy common sense club features to make certain most beneficial cluster head choice and reliable multi-hop communication paths. Additionally, our proposed technique complements secure routing by means of efficaciously counteracting the effects of compromised nodes, for this reason maintaining community integrity. Multiple test results show that RSA’s enhanced IT2FLS system consistently outperforms new standards. It reduces end-to-end work by 25% and significantly increases productivity. These findings suggest that this robust routing model not only guarantees efficient data transmission and performance. But it also guarantees the stability of the overall network. This research contributes significantly to the WSN field by providing a comprehensive routing solution that integrates energy conservation, security, and QoS, ultimately extending the lifespan of WSNs and boosting confidence in critical applications, paving the way for implementation scenarios that require secure, low-power, and real-time data transmission.
Demonstration of active neutron interrogation of special nuclear materials using a high-intensity short-pulse-laser-driven neutron source
Authors: Favalli A. , Henzlova D. C. , Croft S. , Deppert O. , Falk K. , Fernandez J. C. , Gautier D. C. , Guler N. , Hamilton C. E. , Ianakiev K. D. , Iliev M. , Johnson R. P. , Kleinschmidt A. , Roth M. , Shimada T. N. , Swinhoe M. , Taddeucci T. N.
Published: January 2025

Detecting shielded special nuclear material, such as nuclear explosives, is a difficult challenge pursued by non-proliferation, anti-terrorism, and nuclear security programs worldwide. Interrogation with intense fast-neutron pulses is a promising method to characterize concealed nuclear material rapidly but is limited by suitable source availability and proven instrumentation. In this study we have pioneered a demonstration of such an interrogation method using a high-intensity, short-pulse, laser-driven neutron source that offers potential benefits compared to conventional neutron sources. The measurement results reported here represent the first experimental demonstration of this interrogation approach on enriched uranium items and demonstrate the feasibility of a precise measurement using realistic nuclear materials, representative of field scenarios, even with just a single laser-driven neutron pulse. Bright pulsed sources can overcome the nuisance background of items with strong internal neutron sources, improving analytical power, while single-shot assay is attractive in high-throughput situations where time is at a premium. The science and technology of this type of neutron production is developing rapidly, and we anticipate that practical mobile interrogation systems will become available based on the detection concepts demonstrated here to meet the growing measurement needs.
Production and properties of particleboard and paper from waste poppy straw
Authors: Hájková Kateřina , Holeček Tomáš , Filipi Michaela , Bárta Josef , Sikora Adam , Özkan Uğur
Published: January 2025

Due to the scarcity of wood in some countries, it is necessary to replace it with other raw materials and at the same time use the waste material. The aim of this research is to use poppy waste straw for the efficient conversion of possible lignocellulosic materials – pulps and particleboards. Their suitability for the production of composites is assessed on the basis of selected physical or mechanical properties. Tensile strength index, burst strength index and air permeability by Gurley have been identified as critical properties of pulp made from poppy straw through two delignification methods. The better mechanical properties, i.e., tensile strength index, were achieved at 52.7 N·m/g for the sodium pulp, but the nitrate-alkali method also showed corresponding values at 45.9 N·m/g. Similar parameters to those of bagasse or similar fast-growing plants were achieved in particleboard production. The results of this research are used to evaluate poppy straw as an alternative raw material to produce biocomposites.
Fracture properties of porcine versus human thoracic aortas from tricuspid/bicuspid aortic valve patients via symmetry-constraint Compact Tension testing
Authors: Alloisio Marta , Siika Antti , Freiholtz David , Franco-Cereceda Anders , Roy Joy , Björck Hanna M. , Gasser T. Christian
Published: January 2025

Aneurysm rupture is a life-threatening event, yet its underlying mechanisms remain largely unclear. This study investigated the fracture properties of the thoracic aneurysmatic aorta (TAA) using the symmetry-constraint Compact Tension (symconCT) test and compared results to native and enzymatic-treated porcine aortas’ tests. With age, the aortic stiffness increased, and tissues ruptured at lower fracture energy $$D$$. Patients with bicuspid aortic valves were more sensitive to age, had stronger aortas and required more $$D$$ than tricuspid valves individuals (peak load: axial loading 4.42 $$\pm$$ 1.56 N vs 2.51 $$\pm$$ 1.60 N; circumferential loading 5.76 $$\pm$$ 2.43 N vs 4.82 $$\pm$$ 1.49 N. Fracture energy: axial loading 1.92 $$\pm$$ 0.60 kJ m-2 vs 0.74 $$\pm$$ 0.50 kJ m-2; circumferential loading 2.12 $$\pm$$ 2.39 kJ m-2 vs 1.47 $$\pm$$ 0.91 kJ m-2). Collagen content partly explained the variability in $$D$$, especially in bicuspid cases. Besides the primary crack, TAAs and enzymatic-treated porcine aortas displayed diffuse and shear-dominated dissection and tearing. As human tissue tests resembled enzymatic-treated porcine aortas, microstructural degeneration, including elastin loss and collagen degeneration, seems to be the main cause of TAA wall weakening. Additionally, a tortuous crack developing during the symconCT test reflected intact fracture toughening mechanisms and might characterize a healthier aorta.
The effect of temperature constraints on the treatment of tumors using focused ultrasound-induced acoustic streaming
Authors: Price Sebastian E. N. , Gjennestad Magnus Aa. , Kjelstrup Signe , Hansen Rune
Published: January 2025

The transport of drugs into tumor cells near the center of the tumor is known to be severely hindered due to the high interstitial pressure and poor vascularization. The aim of this work is to investigate the possibility to induce acoustic streaming in a tumor. Two tumor cases (breast and abdomen) are simulated to find the acoustic streaming and temperature rise, while varying the focused ultrasound transducer radius, frequency, and power for a constant duty cycle (1%). In the absence of perfusion, the simulated rise in temperature, despite the low duty cycle, never reaches a steady state and is fitted to a logarithmic equation, enabling predictions of the temperature for long treatment times. Higher frequencies and larger probe radii are found to result in shorter treatment times relative to the temperature rise, at the cost of a smaller treated area. Results from the simulations indicate that it may be possible to achieve reasonable acoustic streaming values in tumor without the temperature exceeding 50 °C. Treatment times for streaming a distance of 50 μm in the breast case are shown to range from less than one and a half hour to 93 h, depending on the probe settings.
Role of sclerostin in mastocytosis bone disease
Authors: Szudy-Szczyrek Aneta , Mlak Radosław , Pigoń-Zając Dominika , Krupski Witold , Mazurek Marcin , Tomczak Aleksandra , Chromik Karolina , Górska Aleksandra , Koźlik Paweł , Juda Adrian , Kokoć Anna , Dubaj Maciej , Sacha Tomasz , Niedoszytko Marek , Helbig Grzegorz , Szczyrek Michał , Szumiło Justyna , Małecka-Massalska Teresa , Hus Marek
Published: January 2025

Mastocytosis is a heterogeneous group of disorders, characterized by accumulation of clonal mast cells which can infiltrate several organs, most often spine (70%). The pathogenesis of mastocytosis bone disease is poorly understood. The main aim of the study was to investigate whether neoplastic mast cells may be the source of sclerostin and whether there is an association between sclerostin and selected bone remodeling markers with mastocytosis related bone disease. We assessed sclerostin, bioactive sclerostin, and SOST gene expression in HMC-1.2 human mast cell culture supernatants and plasma of SM patients (n = 39). We showed that human mast cells can secrete sclerostin, and after their stimulation with IL-6, there is a significant increase in SOST gene expression. We observed significantly higher levels of sclerostin in patients diagnosed with more advanced disease. We observed a statistically significant correlation between concentations of sclerostin and its bioactive form and the concentration of alkaline phosphatase (ALP), and between sclerostin and interleukin-6 (IL-6). We observed that significantly higher sclerostin concentrations are present in patients with increased sclerosis of the spongy bone. Sclerostin may serve as a marker of more advanced disease and bone disease in mastocytosis. Further studies are justified to evaluate its role in mastocytosis.
Evaluating multiannual sedimentary nutrient retention in agricultural two-stage channels
Authors: Västilä Kaisa , Jilbert Tom
Published: January 2025

The two-stage channel (TSC) design with a vegetated man-made floodplain has been recommended as an alternative to conventional re-dredging for managing suspended sediment (SS) and nutrient loads in agricultural streams. However, there are currently uncertainties surrounding the efficiency of TSCs, since mass balances covering the whole annual hydrograph and including different periods of the channel life cycle are lacking. This paper aims to improve understanding of the medium-term morphological development and sedimentary nutrient retention when a dredged, trapezoidal-shaped channel is converted into a TSC, using a mass balance estimate of nutrient and carbon retention from immediately after excavation until the establishment of approximate biogeochemical equilibrium retention. We developed a framework allowing estimation of the sedimentary net retention of phosphorus (P), nitrogen (N) and carbon (C) considering the differences in the initial and mature biogeochemical conditions in topsoil between different channel parts. Further, we conducted repeated elevation surveys and analyses of vertical sedimentary elemental chemistry over a 9-year period to apply the framework at a pilot site in Southern Finland. The pilot TSC floodplain significantly retained SS and nutrients while the low-flow channel did not suffer from siltation, supporting the hypothesized enhanced self-cleansing capacity of TSCs compared to trapezoidal cross-sections. Because of the flushing of the earlier bed deposits, there was net release of SS, P, and N over the first 9 years in the entire TSC system. Depending on the element and channel part considered, physical deposition constituted 13‒79% of the net retention on the newly exposed, excavated surfaces, while the remainder could be attributed to biogeochemical retention, enriching the topsoil in nutrients and carbon. The developed framework is highly suitable to assess the medium-term sedimentary nutrient retention in TSC systems. As a novelty, the framework improves the reliability of the retention efficiency evaluation compared to the typically used snapshot water quality sampling and allows prioritizing the required sediment coring at further TSC sites. The results allow heterogeneities in the process rates to be quantified and potential inefficiencies in nutrient retention due to channel design and morphology to be identified.
Stakeholder diversity matters: employing the wisdom of crowds for data-poor fisheries assessments
Authors: Jones Benjamin L. H. , Santos Rolando O. , James W. Ryan , Shephard Samuel , Adams Aaron J. , Boucek Ross E. , Coals Lucy , Costa Sophia V. , Cullen-Unsworth Leanne C. , Rehage Jennifer S.
Published: January 2025

Embracing local knowledge is vital to conserve and manage biodiversity, yet frameworks to do so are lacking. We need to understand which, and how many knowledge holders are needed to ensure that management recommendations arising from local knowledge are not skewed towards the most vocal individuals. Here, we apply a Wisdom of Crowds framework to a data-poor recreational catch-and-release fishery, where individuals interact with natural resources in different ways. We aimed to test whether estimates of fishing quality from diverse groups (multiple ages and years of experience), were better than estimates provided by homogenous groups and whether thresholds exist for the number of individuals needed to capture estimates. We found that diversity matters; by using random subsampling combined with saturation principles, we determine that targeting 31% of the survey sample size captured 75% of unique responses. Estimates from small diverse subsets of this size outperformed most estimates from homogenous groups; sufficiently diverse small crowds are just as effective as large crowds in estimating ecological state. We advocate for more diverse knowledge holders in local knowledge research and application.
Innovative machine learning approaches for indoor air temperature forecasting in smart infrastructure
Authors: Shakhovska Nataliya , Mochurad Lesia , Caro Rosana , Argyroudis Sotirios
Published: January 2025

Efficient energy management and maintaining an optimal indoor climate in buildings are critical tasks in today’s world. This paper presents an innovative approach to surrogate modeling for predicting indoor air temperature (IAT) in buildings, leveraging advanced machine learning techniques. At the core of this study is the application of Long Short-Term Memory (LSTM) networks for time-series modeling, which significantly enhances the capture of temporal dependencies in temperature predictions. The proposed LSTM with RWCV (Rolling Window Cross-Validation) offers significant advantages over a usual LSTM in time-series tasks, particularly due to its ability to adapt to new data trends through the rolling window mechanism. It provides more robust and generalizable forecasts in dynamic environments, prevents overfitting through dropout and cross-validation, and improves model evaluation with temporal integrity. In contrast, traditional LSTM models are better suited for static, non-evolving datasets and may not handle dynamic time-series data effectively. To rigorously assess model performance, a comprehensive evaluation framework is developed, incorporating metrics such as mean square error (MSE) and the coefficient of determination (R²). Additionally, a novel cumulative error analysis method is introduced enabling real-time monitoring and model adjustment to maintain predictive accuracy over time. Test results demonstrate that model losses on the test dataset are only marginally higher than those on the training dataset, indicating robust generalization capabilities. Loss values range from 0.0004709 to 0.02819861, depending on building operating conditions. A comparative analysis reveals that Adaboost and Gradient Boosting models outperform linear regression, highlighting their potential for achieving energy-efficient and comfortable indoor climate management in buildings. The findings underscore the efficacy of the proposed approach for IAT prediction and point towards further research possibilities in dataset expansion and model optimization to enhance building climate management and energy conservation.
Quantitative and longitudinal assessment of human placental inflammation using diffusion basis spectrum imaging
Authors: Sun Zhexian , Wu Wenjie , Xiang Zezhen , Gao Hansong , Ju Weina , Uhm Cherilyn , Hagemann Ian S. , Woodard Pamela K. , Zhong Nanbert , Cahill Alison G. , Wang Qing , Wang Yong
Published: January 2025

Besides exchanging nutrients, gases, and wastes, placenta is an intermediary between maternal and fetal immune systems. However, no method exists to safely image and monitor placental inflammation during pregnancy. We customized a Magnetic Resonance Imaging (MRI) method, diffusion basis spectrum imaging (DBSI), to measure immune cells in placenta. We validated placental DBSI in simulations and ex-vivo specimens, then applied it to 202 MRI scans from 82 patients whose placentas were classified as non-inflammation (n = 70) or inflammation (n = 12). Our method imaged the 3D distribution of immune cells, revealing significantly greater infiltration in the inflammation placentas from early (2.8% ± 0.7% vs. 4.8% ± 0.65%, p < 0.01) to late pregnancy (4.75% ± 0.9% vs. 7.25% ± 2.13%, p < 0.01). DBSI detects elevated immune cell infiltration associated with placental inflammation and enables non-invasive imaging of placental inflammation, offering early detection and monitoring throughout pregnancy, facilitating personalized care and potentially improving pregnancy outcomes without ionizing radiation.
A bipartite bacterial virulence factor targets the complement system and neutrophil activation
Authors: Kurniyati Kurni , Clark Nicholas D , Wang Hongxia , Deng Yijie , Sze Ching Wooen , Visser Michelle B , Malkowski Michael G , Li Chunhao
Published: January 2025

The complement system and neutrophils constitute the two main pillars of the host innate immune defense against infection by bacterial pathogens. Here, we identify T-Mac, a novel virulence factor of the periodontal pathogen Treponema denticola that allows bacteria to evade both defense systems. We show that T-Mac is expressed as a pre-protein that is cleaved into two functional units. The N-terminal fragment has two immunoglobulin-like domains and binds with high affinity to the major neutrophil chemokine receptors FPR1 and CXCR1, blocking N-formyl-Met-Leu-Phe- and IL-8-induced neutrophil chemotaxis and activation. The C-terminal fragment functions as a cysteine protease with a unique proteolytic activity and structure, which degrades several components of the complement system, such as C3 and C3b. Murine infection studies further reveal a critical T-Mac role in tissue damage and inflammation caused by bacterial infection. Collectively, these results disclose a novel innate immunity-evasion strategy, and open avenues for investigating the role of cysteine proteases and immunoglobulin-like domains of gram-positive and -negative bacterial pathogens.
A phosphate-binding pocket in cyclin B3 is essential for XErp1/Emi2 degradation in meiosis I
Authors: Schunk Rebecca , Halder Marc , Schäfer Michael , Johannes Elijah , Heim Andreas , Boland Andreas , Mayer Thomas U
Published: January 2025

To ensure the correct euploid state of embryos, it is essential that vertebrate oocytes await fertilization arrested at metaphase of meiosis II. This MII arrest is mediated by XErp1/Emi2, which inhibits the ubiquitin ligase APC/C (anaphase-promoting complex/cyclosome). Cyclin B3 in complex with Cdk1 (cyclin-dependent kinase 1) is essential to prevent an untimely arrest of vertebrate oocytes in meiosis I by targeting XErp1/Emi2 for degradation. Yet, the molecular mechanism of XErp1/Emi2 degradation in MI is not well understood. Here, by combining TRIM-Away in oocytes with egg extract and in vitro studies, we demonstrate that a hitherto unknown phosphate-binding pocket in cyclin B3 is essential for efficient XErp1/Emi2 degradation in meiosis I. This pocket enables Cdk1/cyclin B3 to bind pre-phosphorylated XErp1/Emi2 facilitating further phosphorylation events, which ultimately target XErp1/Emi2 for degradation in a Plk1- (Polo-like kinase 1) dependent manner. Key elements of this degradative mechanism are conserved in frog and mouse. Our studies identify a novel, evolutionarily conserved determinant of Cdk/cyclin substrate specificity essential to prevent an untimely oocyte arrest at meiosis I with catastrophic consequences upon fertilization.
Voltammetry of monovalent cations at the 2D/3D water interface formed by using a slit-like graphene-membrane nanofluidic device
Authors: Yu Zhenmei , Li Yan , Du Siran , Zhang Zengtao , Cheng Xiqing , Wang Qingwei , Chen Yong
Published: January 2025

Distinct voltammetric responses corresponding to proton transfer across 2D graphene-nanoconfined water without (left) and with (right) a 2D/3D water interface.
Ligand labilization gates intramolecular electron transfer in molecular photocatalyst
Authors: Blechschmidt Louis , Zedler Linda , Mengele Alexander K. , Rau Sven , Dietzek-Ivanšić Benjamin
Published: January 2025

Identification of rate determining steps concerning catalyst activation and catalytic turnover is key to optimize molecular photocatalysts.
Promising mechanical, electronic and piezoelectric properties of grapheneplus-like BCN monolayer: insights from first-principles
Authors: Liu Jinyuan , Ding Yi , Wang Yanli
Published: January 2025

The grapheneplus-like BCN monolayer has emerged as an intriguing auxetic material with highly negative Poisson ratio, large electron mobility and intrinsic piezoelectric properties.
Carbonless DNA
Authors: Skurski Piotr , Brzeski Jakub
Published: January 2025

A theoretical design of carbonless DNA, with all carbon atoms replaced by boron and nitrogen, demonstrates structural stability and a strong resemblance to natural DNA.
SMARTpy: a Python package for the generation of cavity steric molecular descriptors and applications to diverse systems
Authors: Miller Beck R. , Cammarota Ryan C. , Sigman Matthew S.
Published: January 2025

Steric molecular descriptors designed for machine learning (ML) applications are critical for connecting structure–function relationships to mechanistic insight.
Rationalization of the structural, electronic and photophysical properties of silver(i) halide n-picolylamine hybrid coordination polymers
Authors: Zuffa Caterina , Veclani Daniele , Marchini Marianna , Monti Filippo , Cappuccino Chiara , Maini Lucia , Ventura Barbara
Published: January 2025

Hybrid coordination polymers based on AgCl or AgBr and different n-picolylamine ligands show interesting and tunable electronic and photophysical properties.
Physicochemical and functional characterization of pumpkin seed protein isolate
Authors: Habib Mehvish , Singh Sakshi , Sagar Narashans Alok , Ahmad Sameer , Qureshi Iqra , Jan Shumaila , Jan Kulsum , Bashir Khalid
Published: January 2025

The increasing demand for plant-based protein sources has driven extensive research into various underutilized seeds and their protein isolates.
The intriguing role of l-cysteine in the modulation of chiroplasmonic properties of chiral gold nano-arrows
Authors: Khalfaoui-Hassani Nada , Tabut Mary , Awe Ndeye Haby , Desmarets Christophe , Toffoli Daniele , Stener Mauro , Goubet Nicolas , Calatayud Monica , Salzemann Caroline
Published: January 2025

Morphology control and chiroptical inversion depending on the cysteine concentration.
Microfluidic-based electrically driven particle manipulation techniques for biomedical applications
Authors: Wang Jiulin , Cui Xinyuan , Wang Wei , Wang Junhao , Zhang Quili , Guo Xiaonan , Liang Yanfeng , Lin Shujin , Chu Bingfeng , Cui Daxiang
Published: January 2025

Microfluidic chips exhibit unique advantages in both economy and rapidity, particularly for the separation and detection of biomolecules.
Design, characterization, and in vitro evaluation of magnetic carboxymethylated β-cyclodextrin as a pH-sensitive carrier system for amantadine delivery: a novel approach for targeted drug delivery
Authors: Hadadian Mehrdad , Allahyari Reza , Mahdavi Behnam , Rezaei-Seresht Esmail
Published: January 2025

In this study, a magnetic carboxymethylated β-cyclodextrin (Mag/CM-β-CD) was developed as a carrier system to assess its capability on drug delivery application by forming an inclusion complex with amantadine (Amn) as a drug model.
The scavenging mechanism of hydrazone compounds towards HOO˙ and CH3OO˙ radicals: a computational mechanistic and kinetic study
Authors: Kaur Chhinderpal , Mandal Debasish
Published: January 2025

This DFT study evaluates six hydrazone derivatives, finding their antioxidant efficiency comparable to the well-known butylated hydroxyanisole (BHA).
Photo-crosslinked Diels–Alder and thiol–ene polymer networks
Authors: Alrefai Masa , Maric Milan
Published: January 2025

Dual UV-crosslinking was done with furan and norbornene-functional polymers, synthesized by ICAR ATRP, via Diels–Alder and thiol–ene click chemistries.
Recovery and purification of acetic acid from extremely diluted solutions using a mixed bed ion exchange resin – technical feasibility
Authors: Roncal Tomás , Aguirre Ainhoa , Belaustegui Yolanda , Andrés Elisabet
Published: January 2025

A downstream process for the recovery, purification and concentration of acetic acid from an extremely diluted solution, involving demineralization, treatment with a mixed bed ion exchange resin and step-elution with H2SO4.
Anchoring intermediate phases via few-layer MoSSe nanosheets in flexible porous carbon fiber for stable lithium ion storage
Authors: Gao Mengluan , Cui Zhe , Zhu Jinqi , Zou Rujia , Wang Wenqing , Chen Ye , Chen Huifang
Published: January 2025

Few-layer ultrathin MoSSe nanosheets undergo a phase transition to optimized Se-doped MoS3 after the initial discharge/charge cycles, leading to stable lithium-ion storage.
Probing the orientation and membrane permeation of rhodamine voltage reporters through molecular simulations and free energy calculations
Authors: Qi Yajing , Fung Lap Yan , Chipot Christophe , Wang Yi
Published: January 2025

MD simulations and free energy calculations reveal the orientation and membrane permeation barriers of Rhodamine Voltage Reporters (RhoVRs).
Enhancing the electronic-coupling and conductivity of a monolayer film of ferrocenyl molecules by Pd and Cu doping
Authors: Gautam Sunny M. P. , Malik Himani , Meghwal Vikash , Manoharan Sruthi , Gurunarayanan Vinithra , Ramapanicker Ramesh , Gopakumar Thiruvancheril G.
Published: January 2025

Improving the conductivity and modulating the electronic structure of molecular films holds significance in using them in thin film-based electronic applications. We have improved the conductivity of films of ferrocenyl molecules with Pd/Cu doping.
A robust few‐shot classifier with image as set of points
Authors: Peng Suhua , Zhang Zongliang , Huang Xingwang , Wang Zongyue , Su Shubing , Cai Guorong
Published: January 2025

In recent years, many few‐shot classification methods have been proposed. However, only a few of them have explored robust classification, which is an important aspect of human visual intelligence. Humans can effortlessly recognise visual patterns, including lines, circles, and even characters, from image data that has been corrupted or degraded. In this paper, the authors investigate a robust classification method that extends the classical paradigm of robust geometric model fitting. The method views an image as a set of points in a low‐dimensional space and analyses each image through low‐dimensional geometric model fitting. In contrast, the majority of other methods, such as deep learning methods, treat an image as a single point in a high‐dimensional space. The authors evaluate the performance of the method using a noisy Omniglot dataset. The experimental results demonstrate that the proposed method is significantly more robust than other methods. The source code and data for this paper are available at https://github.com/pengsuhua/PMF_OMNIGLOT.
Additional Dose of Intravenous Dexamethasone Can Replace Patient-Controlled Analgesia in Pain Control after Total Knee Arthroplasty while Reducing Opioid Complications
Authors: Park Jisu , Chang Moon Jong , Kim Tae Woo , Chang Chong Bum , Kang Seung-Baik
Published: January 2025

Purpose
The purpose of this study was to evaluate whether IV dexamethasone, within the current multimodal pain management protocol, (1) could maintain postoperative pain at a comparable level without IV PCA, (2) could reduce opioids-related side effects, and (3) whether an additional dose of dexamethasone on POD 2 would offer further pain-relieving effect without increasing the risk of complications.
Methods
A total of 178 patients (182 knees) who underwent total knee arthroplasty (TKA) for osteoarthritis were included in the study. The patients were divided into Dexa 2 & PCA and Dexa 3 & NoPCA group. From operative day to POD 5, pain visual analogue score (VAS), rescue opioids consumption, episodes of postoperative nausea and vomiting (PONV), antiemetics usage, and side effects of opioids such as postoperative urinary retention (POUR) and constipation were checked. For safety, wound complication and infection were checked.
Results
There was no difference in pain VAS between the two groups during all six perioperative days. Rescue opioids consumption was lower in Dexa 2 & PCA group. Total dosage of used opioids for six perioperative days was lower in Dexa 3 & NoPCA group. Dexa 3 & No PCA group had less PONV and POUR. There was a marked increase in pain VAS and the use of rescue opioids from POD 1 to POD 2 in the Dexa 2 & PCA. There were no wound problems or infections in either group.
Conclusion
Under the current multimodal pain management protocol, comparable level of postoperative pain could be achieved by dexamethasone without the need of IV PCA. By not using IV PCA, overall opioid usage was reduced, which could lead to a lower frequency of PONV and POUR. While there is still room for further research on the duration and frequency of administering dexamethasone, additional administration on POD 2 is believed to provide additional pain management benefits compared to administering only until POD 1.
Influence of surface fluctuation pairing on inelastic collision time of electrons
Authors: Cheishvili O. D.
Published: January 2025

The effect of surface fluctuating superconducting electron pairs on the lifetime of single-electron excitations is investigated in a magnetic field stronger than the critical field Hc3(T) The decay of single-electron excitations is also studied in the case of thin films in a magnetic field parallel to the film, at temperatures close to the superconducting transition temperature. The dependence of lifetime on temperature, magnetic field, and film thickness is obtained.
Modeling of switching processes in Josephson junctions using Werthamer’s theory
Authors: Riedel M. , Krech W.
Published: January 2025

The dynamic characteristics of Josephson tunnel junctions with intrinsic capacitance are studied quantitatively using Werthamer’s model. In particular, the voltage response to rapid switching on and switching off of the current for large and small values of McCumber’s parameter is calculated numerically, the effect of delay on the time constant is discussed, and the limiting admissible frequency is evaluated. The analysis is supplemented with an investigation of the switching behavior of a junction of the S−N type.
Gigantic quantum oscillations of the dielectric constant of a metal accompanying coherent magnetic breakdown
Authors: Gvozdikov V. M. , Kaner É. A.
Published: January 2025

The effect of coherent magnetic breakdown (MB) on gigantic quantum oscillations of the longitudinal dielectric constant of a metal is studied. Explicit expressions are obtained for the electron density of states for both a one-dimensional MB chain, consisting of identical or two different orbits, and a two-dimensional lattice of MB centers. The form of the gigantic collisionless absorption peak is studied as a function of the magnetic field, temperature, and MB probability. It is predicted that a sharp periodic change in the form of the absorption peaks and the dielectric constant occurs for a one-dimensional chain consisting of two orbits strongly differing in size; this effect is the result of quantum interference oscillations of the effective probability of MB through the small orbit.
Dislocations and domain walls in antiferromagnets under conditions of spin-reorientation phase transitions
Authors: Khmara V. M. , Yablonskiĭ D. A.
Published: January 2025

Domain walls generated by dislocations are studied in antiferromagnets in the region of smooth spin reorientation. The equilibrium form of domain walls separating domains with different energies is determined. The forces exerted on a dislocation by domain walls are determined.
Orientational order of mixed dumbbells in Al–Zn solid solution
Authors: Melik-Shakhnazarov V. A. , Mirzoeva I. I. , Naskidashvili I. A.
Published: January 2025

It is shown experimentally that the dipole-dipole elastic interaction of mixed dumbbells in Al–Zn solid solution causes a phase transformation into a state with orientational order to occur at Tc ≈ 2.2° K.