bluuebunny/crossref_metadata_2025_split huggingface dataset:
Inhibitor design for TMPRSS2: insights from computational analysis of its backbone hydrogen bonds using a simple descriptor
Authors: Ugrani Suraj 
Published: December 2023

AbstractTransmembrane protease serine 2 (TMPRSS2) is an important drug target due to its role in the infection mechanism of coronaviruses including SARS-CoV-2. Current understanding regarding the molecular mechanisms of known inhibitors and insights required for inhibitor design are limited. This study investigates the effect of inhibitor binding on the intramolecular backbone hydrogen bonds (BHBs) of TMPRSS2 using the concept of hydrogen bond wrapping, which is the phenomenon of stabilization of a hydrogen bond in a solvent environment as a result of being surrounded by non-polar groups. A molecular descriptor which quantifies the extent of wrapping around BHBs is introduced for this. First, virtual screening for TMPRSS2 inhibitors is performed by molecular docking using the program DOCK 6 with a Generalized Born surface area (GBSA) scoring function. The docking results are then analyzed using this descriptor and its relationship to the solvent-accessible surface area term ΔGsa of the GBSA score is demonstrated with machine learning regression and principal component analysis. The effect of binding of the inhibitors camostat, nafamostat, and 4-guanidinobenzoic acid (GBA) on the wrapping of important BHBs in TMPRSS2 is also studied using molecular dynamics. For BHBs with a large increase in wrapping groups due to these inhibitors, the radial distribution function of water revealed that certain residues involved in these BHBs, like Gln438, Asp440, and Ser441, undergo preferential desolvation. The findings offer valuable insights into the mechanisms of these inhibitors and may prove useful in the design of new inhibitors.
Acute self-myofascial release modulates cardiac autonomic function and hemodynamic parameters at rest and reduces cardiovascular stress reaction
Authors: Ketelhut Sascha , Oechslin Livia , Zehnder Cäcilia , Kubica Claudia , Nigg Claudio R. 
Published: December 2023

Abstract
Purpose
Self-myofascial release (SMR) is a form of self-massage aiming to release tension, improve blood flow, and alleviate muscle soreness. This study aimed to determine whether a single session of SMR could impact cardiovascular parameters at rest and during a cold pressor test (CPT).

Methods
Twenty male participants (aged 26 ± 2 years) underwent a 20-min SMR and a 20-min seated control condition (CON) on two separate test days in a randomized order. Peripheral and central blood pressure (BP), total peripheral resistance (TPR), pulse wave velocity (PWV), heart rate (HR), root mean square of successive RR interval differences (RMSSD), and the quotient of low-frequency power and high-frequency power (LF/HF) were measured both at rest and during a CPT before (t0), 2 min (t1), and 20 min (t2) after the SMR and CON.

Results
Time × condition interactions could be detected for peripheral and central diastolic BP, TPR, HR, and RMSSD. Following the SMR, peripheral diastolic BP, central diastolic BP, TPR, and RMSSD were reduced, while HR was increased compared to the CON. Regarding the CPT time × condition interactions could be detected for peripheral, and central diastolic BP, with lower values after SMR.

Conclusion
The results of the present study suggest that a single bout of SMR confers favorable cardiovascular benefits in healthy normotensive individuals. Furthermore, SMR can attenuate the hemodynamic reactivity to a stress test. Future research should address whether regular SMR leads to chronic adaptations similar to regular, moderate aerobic exercise, massage therapy, and static stretching.
Anomalous diffusion limit for a kinetic equation with a thermostatted interface
Authors: Bogdan Krzysztof , Komorowski Tomasz , Marino Lorenzo 
Published: December 2023

AbstractWe consider the limit of solutions of scaled linear kinetic equations with a reflection-transmission-killing condition at the interface. Both the coefficient describing the probability of killing and the scattering kernel degenerate. We prove that the long-time, large-space limit is the unique solution of a version of the fractional in space heat equation that corresponds to the Kolmogorov equation for a symmetric stable process, which is reflected, or transmitted while crossing the interface and is killed upon the first hitting of the interface. The results of the paper are related to the work in Komorowski et al. (Ann Prob 48:2290–2322, 2020), where the case of a non-degenerate probability of killing has been considered.
Neuropsychological performances, quality of life, and psychological issues in pediatric onset multiple sclerosis: a narrative review
Authors: Tarantino Samuela , Proietti Checchi Martina , Papetti Laura , Monte Gabriele , Ferilli Michela Ada Noris , Valeriani Massimiliano 
Published: December 2023

AbstractMultiple sclerosis (MS) is primarily a disease diagnosed in young and middle-aged adults. Although MS is a rare condition in pediatric age, an increasing rate of patients is diagnosed under the age of 18. The disabling nature of the disease cannot be reduced only to physical symptoms. Several additional symptoms such as cognitive impairment, fatigue, and psychological symptoms are common features of pediatric MS. The reviewed literature suggests that, despite the lower physical disability, children and adolescents diagnosed with MS are vulnerable to cognitive impairment even in the early stage of the disease. The neuropsychological profile of pediatric MS may resemble that of adult MS, including an impairment in attention/information processing speed, learning, verbal, and visuospatial memory. However, cognitive difficulties in children and adolescents are more likely to involve also general intelligence and linguistic abilities, presumably due to patients’ younger age and cognitive growth stage. Cognitive difficulties, beyond physical disability and relapses, may have a considerable impact on learning and school achievement. Depression and fatigue are other highly prevalent disturbances in pediatric MS and may contribute to patients’ low functional outcomes. Overall, these manifestations may cause considerable functional impairment on daily activities and quality of life that may require individualized rehabilitative treatment and extensive psychosocial care. Additional neuropsychological research evaluating larger samples, using more homogenous methods, and exploring the role of MS treatment on cognitive and psychological development is required.
Activity of imipenem/relebactam and comparators against KPC-producing Klebsiella pneumoniae and imipenem-resistant Pseudomonas aeruginosa
Authors: Delgado-Valverde Mercedes , Portillo-Calderón Inés , Alcalde-Rico Manuel , Conejo M. Carmen , Hidalgo Carmen , del Toro Esperón Carlos , Pascual Álvaro 
Published: December 2023

Abstract
Purpose
Relebactam is a novel β-lactamase inhibitor, which, when combined with imipenem/cilastatin, is active against both class A and class C β-lactamases. To evaluate in vitro antimicrobial activity of imipenem/relebactam against a collection of recent clinical isolates of carbapenem-non-susceptible P. aeruginosa and K. pneumoniae ST258 and ST512 KPC producers belonging to different lineages from hospitals in Southern Spain.

Methods
Six hundred and seventy-eight isolates were tested: 265 K. pneumoniae (230 ST512/KPC-3 and 35 ST258/KPC-3) and 413 carbapenem-non-susceptible P. aeruginosa. Imipenem, piperacillin/tazobactam, ceftazidime, cefepime, aztreonam, ceftolozane/tazobactam, meropenem, amikacin, ciprofloxacin, colistin, and ceftazidime/avibactam were used as comparators against P. aeruginosa. Against K. pneumoniae ceftazidime, cefepime, aztreonam, and ceftolozane/tazobactam were not tested, and tigecycline was studied instead. MICs were determined in duplicate by broth microdilution according to EUCAST guidelines.

Results
Imipenem/relebactam displayed potent in vitro activity against both sequence types of KPC-3-producing K. pneumoniae. MIC50 and MIC90 values were 0.25 mg/L and 1 mg/L, respectively, with percent of susceptible isolates >97%. Only three K. pneumoniae ST512/KPC-3 isolates and one ST258/KPC-3 were resistant to imipenem/relebactam. Relebactam sensitized 98.5% of K. pneumoniae isolates resistant to imipenem. The activity of imipenem/relebactam against P. aeruginosa was moderate (susceptibility rate: 62.7%). Analysis of the acquired and mutational resistome of isolates with high levels of resistance to imipenem/relebactam has not shown a clear association between them.

Conclusion
Imipenem/relebactam showed excellent activity against K. pneumoniae KPC-3. The activity of imipenem/relebactam against imipenem-resistant P. aeruginosa was moderate.
A novel efficient energy absorber with free inversion of a metal foam-filled circular tube
Authors: Zhang Jianxun , Bai Jinwen 
Published: December 2023

AbstractIn this paper, a novel efficient energy absorber with free inversion of a metal foam-filled circular tube (MFFCT) is designed, and the axial compressive behavior of the MFFCT under free inversion is studied analytically and numerically. The theoretical analysis reveals that the energy is mainly dissipated through the radial bending of the metal circular tube, the circumferential expansion of the metal circular tube, and the metal filled-foam compression. The principle of energy conservation is used to derive the theoretical formula for the minimum compressive force of the MFFCT over free inversion under axial loading. Furthermore, the free inversion deformation characteristics of the MFFCT are analyzed numerically. The theoretical steady values are found to be in good agreement with results of the finite element (FE) analysis. The effects of the average diameter of the metal tube, the wall thickness of the metal tube, and the filled-foam strength on the free inversion deformation of the MFFCT are considered. It is observed that in the steady deformation stage, the load-carrying and energy-absorbing capacities of the MFFCT increase with the increase in the average diameter of the metal tube, the wall thickness of the metal tube, or the filled-foam strength. The specific energy absorption (SEA) of free inversion of the MFFCT is significantly higher than that of the metal tube alone.
Evaluation and performance comparison of different models for global solar radiation forecasting: a case study on five cities
Authors: Ali Mohamed A. , Elsayed Ashraf , Elkabani Islam , Youssef M. Elsayed , Hassan Gasser E. 
Published: December 2023

AbstractRecently, solar energy has emerged as the most promising renewable energy source to meet the world’s energy demands. However, to harness the potential of solar energy, accurate data on solar radiation are crucial. It is considered the first step in assessing solar resources for various applications and achieving energy sustainability goals. Due to the unavailability of solar radiation measurements in many parts of the world, several models have been developed to predict global solar radiation (GSR) at these locations. Thus, this study aims to evaluate the proficiency of several GSR models at five new locations and determine the most suitable one for GSR prediction. The study has further developed solar radiation models for these new locations, as well as general ones for the entire region, which does not have any GSR models despite the existence of many planned solar energy facilities in this area. Additionally, the study investigates the effect of changing the length of the validation dataset on models’ performance and accuracy, as well as assesses the introduced models’ generalization capability. To achieve these objectives, the observed data of GSR for approximately 37 years at studied locations are used to develop and validate the proposed models. The study’s findings reveal that Model 1 provides the best performance at all locations, with accuracy, coefficient of determination ($$R^{2}$$

R
2

), ranging from 95 to 98%, except for the coastal location, where it is from 91 to 95%. The remaining performance indicators of the best models, such as RMSE, MABE, MAPE, and $$r$$
r
, are good, and their values range from 0.7863 to 1.9097 (MJ m−2 day−1), from 0.6430 to 1.7060 (MJ m−2 day−1), from 3.4319 to 10.0890 (%), and from 0.9914 to 0.9981, respectively. The length of the validation dataset has a slight effect on the models’ performance, ranging from about 1% to 2%. Therefore, Model 1 is the recommended solar radiation model, which can provide precise and rapid estimates of global solar radiation. This approach could be used in the design and performance evaluation of many solar applications. The primary benefit of this approach in the current investigation is that temperature data are continuously and effortlessly recorded for various purposes.
The application of 5E rehabilitation management mode in the nursing of patients with aortic dissection complicated by obstructive sleep apnea
Authors: Huang Li-ling , Yang Yi , Guo Jin-hua , Huang Yi-lin , Lin Li-xia 
Published: December 2023

AbstractObjectiveThis study was designed to explore the effect of 5E rehabilitation mode (encouragement, education, exercise, employment, and evaluation) in patients with aortic dissection (AD) complicated by obstructive sleep apnea (OSA).MethodsPatients with Stanford type B AD (TBAD) complicated by OSA were admitted to Guangdong Provincial People’s Hospital from January 2019 to December 2020. They were randomly divided into an experimental group and a control group. After discharge, patients in the control group were given routine nursing and follow-up education, whereas patients in the experimental group were given 5E rehabilitation management mode–based nursing and follow-up education. Upon the nursing intervention, the differences in polysomnography (PSG) parameters, medication adherence, quality of life, blood pressure, and heart rate of patients between the two groups were compared. Logistic regression analysis was performed to evaluate the risk factors for the occurrence of adverse aortic events.ResultsA total of 89 patients were enrolled, 49 in the experimental group and 40 in the control group. After the intervention, the control of heart rate, systolic blood pressure, medication adherence, PSG parameters, and quality of life scores in the experimental group were significantly better than those in the control group (P<0.05). The incidence of adverse aortic events including aortic rupture and progressive aortic dilation in the experimental group was significantly lower than that in the control group (P< 0.05). Logistic regression analysis revealed that acute TBAD [odds ratio (OR) = 15.069; 95%confidence interval (CI), 1.738–130.652;P=0.014], history of chronic kidney disease (OR=10.342; 95%CI, 1.056–101.287;P=0.045), and apnea hypopnea index (AHI) ≥ 30 (OR=2.880; 95%CI, 1.081–9.51;P=0.036) were adverse factors affecting adverse aortic events; while 5E rehabilitation management mode (OR=0.063; 95%CI, 0.008–0.513;P=0.010) was a favorable factor for occurrence of adverse aortic events.ConclusionThe findings suggest that continuous nursing based on information carrier 5E rehabilitation management significantly enhanced medication adherence, improved patients’ overall quality of life, and decreased the incidence of adverse aortic events in patients TBAD patients and OSA.
Green Extraction of Carotenoids from Tomato By-products Using Sodium Dodecyl Sulphate
Authors: Ferrando Belén Olga , Baenas Nieves , Rincón Francisco , Periago María Jesús 
Published: December 2023

AbstractTomato peel by-products contain high levels of lycopene, which has traditionally been extracted using organic solvents. This research focuses on the optimisation of a sustainable method to obtain a lycopene-rich extract using the biodegradable anionic surfactant sodium dodecyl sulphate (SDS). A Plackett–Burman experimental design was used to investigate the effect of seven factors on the extraction of carotenoids from tomato peels using sodium dodecyl sulphate (SDS volume and concentration, homogenisation intensity and time, sonication phase, extraction time and ultracentrifugation intensity). Based on the responses of total carotenoid extraction, the SDS volume, the use of ultrasound and the extraction time significantly influenced the extraction yield and were selected for optimisation using a Box–Wilson experimental design. The final green extraction protocol (1 g sample + 11.9 ml SDS 0.3%, homogenisation at 13,500 rpm for 2 min, ultrasound phase, agitation for 8.2 h and ultracentrifugation) was selected after quantification of total carotenoids by UV–VIS and HPLC-DAD. Finally, we used nuclear magnetic resonance to demonstrate a high lycopene purity in the carotenoid extract obtained. Furthermore, using transmission electron microscopy, we observed the presence of intact chromoplasts in the extract, protecting the carotenoids from the exposure to external agents. Thus, this work reports an optimised method for the sustainable extraction of carotenoids and demonstrates the viability of the degradable solvent SDS for the extraction of liposoluble bioactive compounds, like carotenoids and mainly lycopene. The lycopene extract could be used for the technological and nutritional enrichment of new foods and/or the design of nutraceuticals.
Efficient and accurate numerical-projection of electromagnetic multipoles for scattering objects
Authors: Guo Wenfei , Cai Zizhe , Xiong Zhongfei , Chen Weijin , Chen Yuntian 
Published: December 2023

AbstractIn this paper, we develop an efficient and accurate procedure of electromagnetic multipole decomposition by using the Lebedev and Gaussian quadrature methods to perform the numerical integration. Firstly, we briefly review the principles of multipole decomposition, highlighting two numerical projection methods including surface and volume integration. Secondly, we discuss the Lebedev and Gaussian quadrature methods, provide a detailed recipe to select the quadrature points and the corresponding weighting factor, and illustrate the integration accuracy and numerical efficiency (that is, with very few sampling points) using a unit sphere surface and regular tetrahedron. In the demonstrations of an isotropic dielectric nanosphere, a symmetric scatterer, and an anisotropic nanosphere, we perform multipole decomposition and validate our numerical projection procedure. The obtained results from our procedure are all consistent with those from Mie theory, symmetry constraints, and finite element simulations.
Graphical Abstract
Unsupervised machine learning for disease prediction: a comparative performance analysis using multiple datasets
Authors: Lu Haohui , Uddin Shahadat 
Published: December 2023

Abstract
Purpose
Disease risk prediction poses a significant and growing challenge in the medical field. While researchers have increasingly utilised machine learning (ML) algorithms to tackle this issue, supervised ML methods remain dominant. However, there is a rising interest in unsupervised techniques, especially in situations where data labels might be missing — as seen with undiagnosed or rare diseases. This study delves into comparing unsupervised ML models for disease prediction.

Methods
This study evaluated the efficacy of seven unsupervised algorithms on 15 datasets, including those of heart failure, diabetes, and breast cancer. It used six performance metrics for this comparison. They are Adjusted Rand Index, Adjusted Mutual Information, Homogeneity, Completeness, V-measure and Silhouette Coefficient.

Results
Among the seven unsupervised ML methods, the DBSCAN (Density-based spatial clustering of applications with noise) showed the best performance most times (31), followed by the Bayesian Gaussian Mixture (18) and Divisive clustering (15). No single model consistently outshined others across every dataset and metric. The study emphasises the crucial role of model and performance measure selections based on application-specific needs. For example, DBSCAN excels in Homogeneity, Completeness and V-measure metrics. Conversely, the Bayesian Gaussian Mixture is good in the Adjusted R and Index metric. The codes used in this study can be found at https://github.com/haohuilu/unsupervisedml/.

Conclusion
This research contributes deeper insights into the unsupervised ML applications in healthcare and encourages further investigations into model selection. Subsequent studies could harness genuine disease records for a more nuanced comparison and evaluation of models.
Actions to strengthen the contribution of small farms and small food businesses to food security in Europe
Authors: Moreno-Pérez Olga M. , Arnalte-Mur Laura , Cerrada-Serra Pedro , Martinez-Gomez Victor , Adamsone-Fiskovica Anda , Bjørkhaug  , Brunori Gianluca , Czekaj Marta , Duckett Dominic , Hernández Paola A. , Noble Christina , Pinto-Correia Teresa , Płonka Aleksandra , Prosperi Paolo , Redman Mark , Rivera Maria , Šūmane Sandra , Ortiz-Miranda Dionisio 
Published: December 2023

AbstractThis study stems from a participatory foresight exercise conducted in nine Mediterranean, Baltic, Nordic and Eastern European regions, aiming to strengthen the role of small farms and small food businesses in ensuring food security. A wide range of stakeholders participated by attending workshops. They represented farmers’ organisations, food businesses, consumers’ organisations, NGOs, researchers, extension services, professional groups, and administration and public bodies. The actions proposed by participants are scanned and categorised around six broad objectives, stakeholders’ priorities and their underlying beliefs and preconceptions are discussed around the current debates of the literature, and the drivers that influence the feasibility of the proposed actions are discussed. Furthermore, the alignment of stakeholders’ -driven objectives with the European Strategies on food, agriculture, and rural areas is examined, with a focus on: (i) the EU Farm to Fork Strategy, (ii) the Rural Action Plan contained in the Long-Term Vision of Rural Areas developed by the EU Commission, and (iii) the Common Agricultural Policy in force since January 2023.
Legume cover crop as a primary nitrogen source in an organic crop rotation in Ontario, Canada: impacts on corn, soybean and winter wheat yields
Authors: Yang Xueming , Drury Craig F. , Dan Reynolds W. , Reeb Mary-Anne D. 
Published: December 2023

AbstractThis study presents results from the first 5 years of an organic cropping trial in Ontario, Canada, where legume cover crops were the primary nitrogen source in a soybean-winter wheat/cover crop-corn rotation. Treatments included cover crop termination using moldboard plow (MP) or chisel plow (CP), a no-cover crop control under conventional production (CK-C), and four cover crops including summer-seeded crimson clover (CC, Trifolium incarnatum L.), summer-seeded hairy vetch (HV, Vicia villosa L. Roth), summer-seeded red clover (RCss, Trifolium pratense L.), and frost-seeded red clover (RCfs). Summer-seeding occurred after wheat harvest (July–August), and frost-seeding occurred in early spring (March–April). At cover crop termination, average aboveground cover crop biomass ranged from 5.9 to 8.1 Mg ha−1, while accumulated biomass nitrogen ranged from 155 to 193 kg ha−1. Corn grain yields were 11.6 Mg ha−1 for MP and 10.2 Mg ha−1 for CP tillage-termination method; and 13.3 Mg ha−1 for CK-C, 10.9 Mg ha−1 for RCfs, 10.6 Mg ha−1 for HV, 10.2 Mg ha−1 for CC, and 9.5 Mg ha−1 for RCss. Organic winter wheat yields were nitrogen-limited, averaging 27% lower than CK-C. Winter wheat yields were 10–15% lower in the RCfs than in other summer-seeded cover crop treatments. Soybean yields were largely unaffected by the treatments. It was concluded that summer-seeded legume cover crops are an effective primary nitrogen source for corn, but not as effective for the winter wheat phase of the soybean-winter wheat-corn rotation.