bluuebunny/crossref_metadata_2025 huggingface dataset:
The Refinement of a Common Correlated Effect Estimator in Panel Unit Root Testing: An Extensive Simulation Study
Authors: Omay Tolga , Akdi Yılmaz , Emirmahmutoglu Furkan , Eryılmaz Meltem
Published: November 2024

The Common Correlated Effect (CCE) estimator is widely used in panel data models to address cross-sectional dependence, particularly in nonstationary panels. However, existing estimators have limitations, especially in small-sample settings. This study refines the CCE estimator by introducing new proxy variables and testing them through a comprehensive set of simulations. The proposed method is simple yet effective, aiming to improve the handling of cross-sectional dependence. Simulation results show that the refined estimator eliminates cross-sectional dependence more effectively than the original CCE, with improved power properties under both weak- and strong-dependence scenarios. The refined estimator performs particularly well in small sample sizes. These findings offer a more robust framework for panel unit root testing, enhancing the reliability of CCE estimators and contributing to further developments in addressing cross-sectional dependence in panel data models.
Batzelladine D, a Marine Natural Product, Reverses the Fluconazole Resistance Phenotype Mediated by Transmembrane Transporters in Candida albicans and Interferes with Its Biofilm: An In Vitro and In Silico Study
Authors: Domingos Levy T. S. , de Moraes Daniel C. , Santos Mário F. C. , Curvelo José A. R. , Bayona-Pacheco Brayan , Marquez Edgar A. , Martinez Anthony W. B. , Berlinck Roberto G. S. , Ferreira-Pereira Antonio
Published: November 2024

Numerous Candida species are responsible for fungal infections; however, Candida albicans stands out among the others. Treatment with fluconazole is often ineffective due to the resistance phenotype mediated by transmembrane transporters and/or biofilm formation, mechanisms of resistance commonly found in C. albicans strains. A previous study by our group demonstrated that batzelladine D can inhibit the Pdr5p transporter in Saccharomyces cerevisiae. In the present study, our aim was to investigate the efficacy of batzelladine D in inhibiting the main efflux pumps of Candida albicans, CaCdr1p and CaCdr2p, as well as to evaluate the effect of the compound on C. albicans biofilm. Assays were conducted using a clinical isolate of Candida albicans expressing both transporters. Additionally, to allow the study of each transporter, S. cerevisiae mutant strains overexpressing CaCdr1p or CaCdr2p were used. Batzelladine D was able to reverse the fluconazole resistance phenotype by acting on both transporters. The compound synergistically improved the effect of fluconazole against the clinical isolate when tested in the Caenorhabditis elegans animal model. Moreover, the compound disrupted the preformed biofilm. Based on the obtained data, the continuation of batzelladine D studies as a potential new antifungal agent and/or chemosensitizer in Candida albicans infections can be suggested.
Cardiac Rehabilitation for Fontan Circulation Patients: A Systematic Review, and Meta-Analysis
Authors: Ven Luna van de , Félix Ana Clara , Suarez Joana , Dias Jorge , Pinto Fátima F. , Laranjo Sérgio
Published: November 2024

Background and Objectives: Despite advances in the surgical management of patients with Fontan circulation, their exercise capacity and quality of life remain significantly impaired. Exercise-based cardiac rehabilitation (CR) offers promising improvements in these areas, but the implementation and adherence to these programmes are often inconsistent. This systematic review and meta-analysis aimed to evaluate the safety, efficacy, and optimal exercise modalities for Fontan patients. Materials and Methods: A systematic search of PubMed, Scopus, Web of Science, and Cochrane Library was conducted on 24 August 2023. Studies were screened and assessed for quality using the Cochrane RoB Tool 2 and STROBE checklist. Meta-analysis was performed using a continuous random-effects model to determine the effectiveness of various CR interventions, including aerobic exercise training (AET), resistance training, and inspiratory muscle training (IMT). Results: A total of 26 studies (7 RCTs, 19 cohorts) comprising 22 distinct cohorts were included, with a total sample size of 428 Fontan patients. The interventions ranged from 4 weeks to 24 months and included AET (18 studies), resistance training (11 studies), and IMT (6 studies). The meta-analysis revealed significant improvements in exercise capacity, with a pooled mean difference in peak VO2 of 1.947 (95% CI: 1.491 to 2.402, p < 0.001). Subgroup analyses showed that combined AET and resistance training had the most robust effect, with a mean difference of 2.11 (95% CI: 1.57 to 2.65, p < 0.001). Home-based interventions showed significant benefits, while supervised and hybrid interventions did not show statistically significant differences. Publication bias was identified, particularly in home-based interventions, where smaller studies demonstrated larger effect sizes, as confirmed by Egger’s test (Intercept = 2.417, 95% CI: 1.498 to 3.337, p = 0.001). However, no significant bias was detected in supervised or hybrid interventions, which displayed symmetrical distributions in funnel plots and non-significant Egger’s test results. Conclusions: CR appears to be an effective intervention for improving exercise capacity in Fontan patients, particularly when combining AET with resistance training. Home-based programmes offer promising results, though the potential for publication bias, especially in smaller studies, warrants cautious interpretation of these findings. Further research is needed to refine protocols, explore long-term outcomes, and determine the underlying mechanisms, particularly for patients with more severe clinical presentations. The low incidence of adverse events across the studies reinforces the safety of these interventions.
Investigating the Matrix of Factor V Leiden (G1691A), Factor II Prothrombin (G2021A), MTHFR C677T and A1298G Polymorphisms in Greek Population: A Preliminary Study
Authors: Spanoudaki Maria , Itziou Aikaterini , Cheimaras Antonios , Tsiripidis Orestis , Risvas Grigoris , Tsitlakidou Naysika , Balis Vasileios
Published: November 2024

Background: Thrombophilia, characterized by an increased risk of thrombosis, can result from genetic polymorphisms in clotting factors. This study aims to investigate the prevalence of factor V Leiden (G1691A), factor II prothrombin (G20210A), and MTHFR (C677T and A1298C) polymorphisms in a Greek population, evaluating not only their association with thrombophilia, but also broader health implications. Methods: We conducted a cross-sectional study involving one hundred apparently healthy adults from Thessaloniki, Greece. After obtaining informed consent, DNA was isolated and analyzed using real-time PCR to detect the frequencies of the aforementioned polymorphisms. Results: The genetic distribution of the examined polymorphisms aligns closely with that observed in Northern Europe. Factor V Leiden (FVL) and prothrombin G20210A mutations were predominantly wild types, with a small percentage showing heterozygous mutations. The MTHFR C677T and A1298C polymorphisms showed a higher variation in allele frequency. Certain lifestyle factors such as smoking and high body mass index were significantly associated with the occurrence of combined MTHFR genotypes, suggesting an interaction between genetic and environmental risk factors. Family cancer and cardiovascular history was significantly associated with combined FVL and prothrombin G20210A and MTHFR polymorphism heterozygous carriers. Conclusions: Our findings indicate that these genetic polymorphisms are not only pivotal in understanding thrombophilia but also have broader implications for cardiovascular disease and cancer. This study highlights the need for further research into the combined effects of genetic and epigenetic factors on health, which could lead to improved screening and personalized preventive healthcare strategies.
Interface Microstructure and Mechanical Properties of Nickel/Steel Bimetal Composite Pipe Fabricated by Explosive Welding
Authors: Sun Yuwei , Yu Sirong , Wang Bingying , Liu Lin , Liu Enyang , Feng Tao
Published: November 2024

In this paper, the microstructure and mechanical properties at the interface of Incoloy825/X65 bimetallic composite pipe achieved by explosive welding were systematically studied. Results show that a periodic wavy bonding interface was formed between the Incoloy825 and X65 due to the jets caused by the high-impact stresses during explosive welding, which was beneficial for improving the bonding strength of the Incoloy825 and X65. Atomic diffusion and localized melting occurred near the interface during explosive welding. Some fine crystal grains were generated in the vicinity of the interface due to the strong plastic deformation and dynamic recrystallization, whereas some elongated grains growing in the perpendicular direction to the interface were found in the wider localized melted zone. Room temperature nanoindentation test showed that due to the existence of fine grains resulting from the recrystallization at the interface, the hardness of the interface was higher than that of the base metals. Voids and defects were prone to appearing in the vortex regions near the interface, where the weak point in the interface was located.
Growth of Surface Oxide Layers on Dendritic Cu Particles by Wet Treatment and Enhancement of Sinter-Bondability by Using Cu Paste Containing the Particles
Authors: Kim Horyun , Lee Jong-Hyun
Published: November 2024

Pastes were prepared using dendritic Cu particles as fillers, and a compression die attachment process was implemented to establish a pure Cu joint using low-cost materials and high-speed sinter bonding. We aimed to grow an oxidation layer on the particle surface to improve sinter-bondability. Because the growth of the oxidation layer by general thermal oxidation methods makes it difficult to use as a filler owing to agglomeration between particles, we induced oxidation growth by wet surface treatment. Consequently, when the oxidation layer was appropriately grown by surface treatment using an acetic acid–ethanol solution, we obtained an improved joint strength, approximately 2.8 times higher than the existing excellent result based on a bonding time of 10 s. The joint formed in just 10 s at 300 °C in the air under 10 MPa compression showed a shear strength of 28.4 MPa. When the bonding time was increased to 60 s, the joint exhibited a higher strength (35.1 MPa) and a very dense microstructure without voids. These results were attributed to the acceleration of sintering by the in situ formation of more Cu nanoparticles, which effectively reduced the increased oxide layers in the particles using a reducing solvent.
Effect of Nickel Impurities in Pyrite on Catalytic Degradation of Thiosulfate
Authors: Qin Xuecong , Zhang Tao , Qin Wenhua , Zhang Hongbo
Published: November 2024

The effects of nickel content in nickel-bearing pyrite on photocatalytic properties, light absorption properties, and oxidative decomposition of thiosulfate were studied. The leaching experiments show that the consumption of thiosulfate in the Cu2+-ethylenediamine (en)-S2O32− system increases with an increase in nickel content in nickel-bearing pyrite. The consumption of Cu(en)22+ initially increases and then decreases with an increase in leaching time. There is a clear correlation between the change trend in its consumption and the doping amount of nickel in pyrite. The XPS results show that in the Cu2+-ethylenediamine (en)-S2O32− leaching gold system (temperature 25 °C, time 35 h, solution: 0.1 mol/L S2O32−, 5 mmol/L Cu(en)22+, 200 mL solution), the nickel of pyrite-containing nickel can be transferred to the leaching solution and becomes nickel ion. In this leaching system, Cu(II), which was originally complexed with en, is reduced to Cu(I) in a short time. The consumption of Cu(en)22+ increased rapidly in the 5 h period and then decreased gradually after 5 h. The results showed that the presence of free Ni2+ in the solution facilitated the conversion of bivalent copper ions to monovalent copper ions. Free Ni2+ ions can compete with Cu2+ ions for en ligands. When ethylenediamine complexes with Ni2+, the decomposition of Cu(en)22+ into Cu(en)+ and en occurs more rapidly. And the en, which was originally to be oxidized with Cu(en)+ to form Cu(en)22+, forms Ni(en)22+. As a result, the concentration of Cu(en)22+ continues to decrease in a short period of time.
Evaluation of Image Segmentation Methods for In Situ Quality Assessment in Additive Manufacturing
Authors: Saini Tushar , Shiakolas Panos S. , McMurrough Christopher
Published: November 2024

Additive manufacturing (AM), or 3D printing, has revolutionized the fabrication of complex parts, but assessing their quality remains a challenge. Quality assessment, especially for the interior part geometry, relies on post-print inspection techniques unsuitable for real-time in situ analysis. Vision-based approaches could be employed to capture images of any layer during fabrication, and then segmentation methods could be used to identify in-layer features in order to establish dimensional conformity and detect defects for in situ evaluation of the overall part quality. This research evaluated five image segmentation methods (simple thresholding, adaptive thresholding, Sobel edge detector, Canny edge detector, and watershed transform) on the same platform for their effectiveness in isolating and identifying features in 3D-printed layers under different contrast conditions for in situ quality assessment. The performance metrics used are accuracy, precision, recall, and the Jaccard index. The experimental set-up is based on an open-frame fused filament fabrication printer augmented with a vision system. The control system software for printing and imaging (acquisition and processing) was custom developed in Python running on a Raspberry Pi. Most of the segmentation methods reliably segmented the external geometry and high-contrast internal features. The simple thresholding, Canny edge detector, and watershed transform methods did not perform well with low-contrast parts and could not reliably segment internal features when the previous layer was visible. The adaptive thresholding and Sobel edge detector methods segmented high- and low-contrast features. However, the segmentation outputs were heavily affected by textural and image noise. The research identified factors affecting the performance and limitations of these segmentation methods and contributing to the broader effort of improving in situ quality assessment in AM, such as automatic dimensional analysis of internal and external features and the overall geometry.
Ferroelectric Domain Modulation with Tip-Poling Engineering in BiFeO3 Films
Authors: Qiao Xiaojun , Wu Yuxuan , Geng Wenping , Chou Xiujian
Published: November 2024

BiFeO3 (BFO) films with ferroelectricity are the most promising candidates regarding the next generation of storage devices and sensors. The comprehensive understanding of ferroelectric switchable properties is challenging and critical to robust domain wall nanoelectronics. Herein, the domain dynamic was explored in detail under external bias conditions using scanning probe microscopy, which is meaningful for the understanding of domain dynamics and the foundation of ferroelectric devices. The results show that domain reversal occurred under external electric fields with sufficient energy excitation, combined with the existence of a charged domain wall. These findings extend the domain dynamic and current paths in ferroelectric films and shed light on the potential applications for ferroelectric devices.
Dietary Mycotoxins Effects on Nile Tilapia (Oreochromis niloticus) Microbiomes Can Be Mitigated with Addition of Organically Modified Clinoptilolites
Authors: Hussein Wanvisa , Cholewińska Paulina , Wojnarowski Konrad , Szeligowska Natalia , Hu Fangyuan , Greguła-Kania Monika , Rojtinnakorn Jiraporn , Palić Dušan
Published: November 2024

Mechanisms of action attributed to feed additives are of continuous research interest, increasing our knowledge about the side effects (direct or indirect) of their application. The primary role of organically modified clinoptilolite is to bind multiple polar and non-polar mycotoxins contaminating the feed and remove them during the digestion process and through feces, therefore preventing adsorption and consequences of mycotoxicosis on fish health. However, it is not fully understood if this binding action can influence bacterial communities in the fish digestive tract and possibly other organs, as well as the aquatic environment. Therefore, in this study, Nile tilapias (Oreochromis niloticus) (average weight: 30 ± 2 g; n = 48) were simultaneously exposed to low-level mycotoxins (AFB1 40 µg/kg, FB 600 µg/kg, ZEN 50 µg/kg, and DON 150 µg/kg) added to diet, with and without supplementation of commercially available organically modified clinoptilolite feed additive (MinazelPlus®, 2 g/kg). After 42 days of continuous exposure, gill tissue, feces, and water were collected, and DNA was extracted from the samples. Results of RT-PCR analysis have revealed significant changes in microbiomes in fish from different groups, most prominently in mycotoxin-exposed fish. No significant changes were detected in water samples between the control and MinazelPlus® groups, confirming the safety of MinazelPlus® for aquatic microbial communities. MinazelPlus® addition to the mycotoxin spiked diet, stabilized fish natural microbiota, and prevented the disbalance of microbial homeostasis observed in fish exposed to dietary mycotoxins.
Biological Strategies to Minimize Fertilizer Use in Maize: Efficacy of Trichoderma harzianum and Bacillus subtilis
Authors: de Lima Gonilha Dalilla Berlanda , Santos Carlos Henrique Barbosa , Frezarin Edvan Teciano , Siqueira Josiane Soares , Rigobelo Everlon Cid
Published: November 2024

The present study investigated the efficacy of Trichoderma harzianum and Bacillus subtilis in minimizing phosphorus fertilizer use in maize cultivation. Maize plants, cultivar Bm207, were subjected to 10 treatments with varying levels of phosphorus fertilization (0, 50, and 100%) and inoculation with B. subtilis, T. harzianum, or both. The plant growth parameters, including the height, stem diameter, shoot, and root dry weight, root volume, phosphorus content in the soil and plant tissues, and chlorophyll and carotenoid content, were evaluated. Treatments without mineral fertilization showed the lowest values for most parameters, despite the microbial inoculation. The combination of 100% mineral fertilizers with microbes did not improve the plant growth compared with the controls. However, the treatments with 50% mineral fertilization along with microbial inoculation generally maintained parameter values similar to those of the 100% fertilized control, suggesting the potential for reducing fertilizer doses by 50% without compromising plant development. Inoculation with B. subtilis and T. harzianum coupled with the use of mineral fertilizers improved the soil phosphorus availability compared to fertilizer application alone. This study highlights the potential of these microorganisms to enhance soil fertility and plant growth while reducing chemical fertilizer use in maize cultivation, although further field research is necessary to verify the long-term sustainability of this approach.
Environmental Drivers of the Divergence of Harveyi Clade Pathogens with Distinctive Virulence Gene Profiles
Authors: Barkovskii Andrei L. , Brown Cameron
Published: November 2024

Fish and shellfish pathogens of the Harveyi clade of the Vibrio genus cause significant losses to aquaculture yields and profits, with some of them also causing infections in humans. The present study aimed to evaluate the presence of Harveyi clade fish and shellfish pathogens and their possible diversification in response to environmental drivers in southeastern USA waters. The presence and abundance of potential pathogens were evaluated via the detection and quantitation of six Harveyi-clade-specific virulence genes (toxR, luxR, srp, vhha, vhh, and vhp; VGs) in environmental DNA with clade-specific primers. The environmental DNA was obtained from water and sediments collected from three Georgia (USA) cultured clam and wild oyster grounds. In sediments, the VG concentrations were, on average, three orders of magnitude higher than those in water. The most and least frequently detected VGs were vhp and toxR, respectively. In water, the VGs split into two groups based on their seasonal trends. The first group, composed of luxR, vhp, vhha, and vhh, peaked in August and remained at lower concentrations throughout the duration of the study. The second group, composed of toxR and srp, peaked in June and disappeared between July and December. The first group revealed a high adaptation of their carriers to an increase in temperature, tolerance to a wide range of pH, and a positive correlation with salinity up to 25 ppt. The second group of VGs demonstrated a lower adaptation of their carriers to temperature and negative correlations with pH, salinity, potential water density, conductivity, and dissolved solids but a positive correlation with turbidity. No such trends were observed in sediments. These data reveal the role of VGs in the adaptability of the Harveyi clade pathogens to environmental parameters, causing their diversification and possibly their stratification into different ecological niches due to changes in water temperature, acidity, salinity, and turbidity. This diversification and stratification may lead to further speciation and the emergence of new pathogens of this clade. Our data urge further monitoring of the presence and diversification of Harveyi clade pathogens in a global warming scenario.
Proteome Profiling of S. cerevisiae Strains Lacking the Ubiquitin-Conjugating Enzymes Ubc4 and Ubc5 During Exponential Growth and After Heat Shock Treatment
Authors: Rossio Valentina , Liu Xinyue , Paulo Joao A.
Published: November 2024

The Ubiquitin–Proteasome System (UPS) governs numerous cellular processes by modulating protein stability and activity via the conjugation of the small protein ubiquitin, either as a single molecule or as linkages with distinct functions. Dysregulation of the UPS has been associated with many diseases, including neurodegenerative and neurodevelopmental diseases, as well as cancer. Ubiquitin-conjugating enzymes (E2s) are important players of the UPS that work together with ubiquitin ligases (E3s) to promote substrate ubiquitylation. In this study, we conduct a comparative proteome-wide abundance profiling of S. cerevisiae cells during the exponential growth phase with and without heat shock treatment. We focus on cells with deletions of the two highly homologous E2s, UBC4 or UBC5, and use isobaric tag-based quantitative mass spectrometry to elucidate differences and similarities in their proteomic profiles. Our analysis revealed that the deletion of Ubc4 has a stronger effect on the proteome compared to the deletion of Ubc5, particularly in exponentially growing cells. In contrast, the effect on the proteome of deleting Ubc5 becomes evident only after heat shock, and even then, it remains minor compared to Ubc4. Furthermore, we identified proteins increasing in the absence of each enzyme, which may represent candidate substrates, potentially contributing to a better understanding of their cellular role.
The Effects of Seed Inoculation with Bacterial Biofilm on the Growth and Elemental Composition of Tomato (Solanum lycopersicum L.) Cultivated on a Zinc-Contaminated Substrate
Authors: Galelli Mirta Esther , Cristóbal-Miguez Josefina Ana Eva , Cárdenas-Aguiar Eliana , García Ana Rosa , Paz-González Antonio , Sarti Gabriela Cristina
Published: November 2024

Biofilm obtained from Bacillus subtilis subsp. spizizenii inoculated on vegetable seeds has been shown to have plant growth-promoting capacity. Seed inoculation with biofilm produced by this strain could also reduce the adverse effects on plant growth caused by soil or substrate heavy metal overabundance. Therefore, the objective of this work was to evaluate the impact of biofilm inoculated on tomato (Solanum lycopersicum L.) seeds, which were planted on a substrate with artificially added zinc. First, seeds of the Río Grande tomato variety were exposed to increasing zinc concentrations, namely: 50, 100, 200, and 400 ppm, with and without bacterial biofilm inoculation. Zinc addition and seed inoculation affected germination parameters. For example, an extra 200 and 400 ppm of zinc led to high toxicity. Biofilm inoculation, however, reduced the noxious effects of excess zinc, bringing acute toxicity down to moderate. Then, tomato plants growing from inoculated and non-inoculated seeds were cropped for 4 months in both substrates with 400 ppm zinc and without added zinc. Extra zinc addition significantly (p < 0.05) reduced tomato root and shoot biomass, plant height, and fruit number at harvest time. However, seed biofilm inoculation avoided the harmful effect of zinc on plant growth parameters, fruit yield, and fruit quality. The roots and shoots of plants growing on contaminated substrates showed very noticeable increases in zinc levels compared to the control, while fruits only showed a much weaker zinc gain, even if this was significant (p < 0.05). Moreover, root shoot and fruit concentrations of elements other than zinc, (nitrogen, phosphorus, potassium, calcium, magnesium, sulfur, iron, manganese, copper, lead, and cadmium) were not or only weakly affected by the addition of this metal to the substrate. In summary, the biofilm of B. subtilis proved to be effective as a bioinoculant to alleviate negative effects on tomatoes cropped in a substrate with excess zinc.
Evolutionary Analysis and Antiviral Drug Prediction of Mpox Virus
Authors: Lian Zhong-Hao , Yang Chen-Hui , Qiu Ye , Ge Xing-Yi
Published: November 2024

The resurgence of mpox virus (MPXV) poses a significant challenge to global public health. Currently, there is a limited understanding of the evolutionary details of MPXV during its epidemics, and no specific drugs have been developed for it. Herein, analysis of mutations and positive selection sites (PSSs) within the MPXV genomes revealed 799 mutations and 40 PSSs. Visualization analysis indicated that these mutations and PSSs may affect protein structure. Additionally, a protein–protein interaction (PPI) network between human and MPXV was established, identifying 346 MPXV-interacting human proteins (MIHPs). An interaction network involving MIHPs and other viruses confirmed that these proteins can interact with various viruses that infect humans. Functional analysis of MIHPs suggested their enrichment in host immunity pathways. Lastly, two drugs targeting MIHPs and four compounds targeting MPXV proteins were screened as candidate antivirals against MPXV. These findings not only deepen our understanding of MPXV evolution but also aid in the development of anti-MPXV drugs.
Boron/Difluoroamino (B/NF2) Composites Prepared Through an Energetic Fluorinated-Centerd Surface Modification Strategy to Enhance Their Ignition and Combustion Characteristics
Authors: He Junqi , Lv Jing , Li Yanan , Zheng Wenfang , Pan Renming
Published: November 2024

To enhance the ignition and combustion characteristics of boron (B), in this study, a suitable, energetic fluorinated group (NF2) that can improve energy and promote combustion efficiency was utilized and B/NF2 composites (B/PDB) with three different particle sizes (10–20 μm, <5 μm, and 0.5–2 μm) were prepared through energetic fluorinated surface modifications with a PDB layer, a copolymer of difluoroaminomethyl-3-methylethoxybutane and 3,3′-bis(azidomethyl)oxetane, coated on the surface of B. The morphology and structure of B/PDB were characterized via the FTIR, SEM, TEM, and XPS techniques. The results indicate that all B/PDB particle sizes were successfully coated by NF2 on the surfaces of B particles through the PDB layer. The TG curves in the thermal analyses were used to determine the amount of the PDB layer of B/PDB with different particle sizes. Based on the DSC curves, NF2 of composites with better catalysis during ammonium perchlorate (AP) decomposition. Additionally, the effects of NF2 on both B/PDB and B/PDB with AP were investigated through PY-GC/MS, ignition, and combustion. Compared with pure B, NF2 significantly improved the thermal conductivity, thereby decreasing the ignition delay of B/PDB, and the ignition delay of B/PDB with AP. The combustion of B/PDB and AP was more intense, extending the combustion duration, forming volatile fluorine compounds, and increasing combustion reaction efficiency. In general, this energetic fluorinated-centred surface modification has potential applications to enhance the ignition and combustion characteristics in B.
Non-Adiabatic Excited-State Time-Dependent GW (TDGW) Molecular Dynamics Simulation of Nickel-Atom Aided Photolysis of Methane to Produce a Hydrogen Molecule
Authors: Manjanath Aaditya , Sahara Ryoji , Kawazoe Yoshiyuki , Ohno Kaoru
Published: November 2024

Methane photolysis is a very important initiation reaction from the perspective of hydrogen production for alternative energy applications. In our recent work, we demonstrated using our recently developed novel method, non-adiabatic excited-state time-dependent GW (TDGW) molecular dynamics (MD), how the decomposition reaction of methane into a methyl radical and a hydrogen atom was captured accurately via the time-tracing of all quasiparticle levels. However, this process requires a large amount of photoabsorption energy (PAE ∼10.2 eV). Moreover, only one hydrogen atom is produced via a single photon absorption. Transition metal atoms can be used as agents for photochemical reactions, to reduce this optical gap and facilitate an easier pathway for hydrogen production. Here, we explore the photolysis of methane in the presence of a Ni atom by employing TDGW-MD. We show two possibilities for hydrogen-atom ejection with respect to the location of the Ni atom, towards the Ni side or away from it. We demonstrate that only the H ejection away from the Ni side facilitates the formation of a hydrogen molecule with the quasiparticle level corresponding to it having an energy close to the negative ionization potential of an isolated H2 molecule. This is achieved at a PAE of 8.4 eV which is lower compared to that of pristine methane. The results obtained in this work are an encouraging step towards transition metal-mediated hydrogen production via photolysis of hydrocarbons.
Electropolymerization of a New Diketopyrrollopyrrole Derivative into Inherent Chiral Polymer Films
Authors: Niebisch Felix , Scherf Ullrich , Palma-Cando Alex
Published: November 2024

Electropolymerization is a convenient way to obtain conducting polymers (CPs) directly adhered to an electrode surface. CPs are well-known for their various application fields in photovoltaic cells, chemical sensors, and electronics. By implementing chirality into a CP, the application possibilities will spread further onto chiral sensors or optoelectronics. In this work, we introduce a new inherently chiral polymer based on a macrocyclic 3,4-ethylenedioxythiophene-diketopyrrolopyrrole-3,4-ethylenedioxythiophene triad (EDOT-DPP-EDOT) fused by 1,4-phenylene groups, which was prepared via oxidative electropolymerization directly on the electrode surface. The investigation of the chiroptical properties was performed by circular dichroism spectroscopy in the solid state. The enantiomeric pure polymer films obtained showed dissymmetry factors of up to −2.71 × 10−4, whereby linear dichroism contributions can be widely excluded.
Computational Design of the Electronic Response for Volatile Organic Compounds Interacting with Doped Graphene Substrates
Authors: Chen Li , Bodesheim David , Ranjbar Ahmad , Dianat Arezoo , Biele Robert , Gutierrez Rafael , Khazaei Mohammad , Cuniberti Gianaurelio
Published: November 2024

Changes in the work function provide a fingerprint to characterize analyte binding in charge transfer-based sensor devices. Hence, a rational sensor design requires a fundamental understanding of the microscopic factors controlling the modification of the work function. In the current investigation, we address the mechanisms behind the work function change (WFC) for the adsorption of four common volatile organic compounds (toluene, ethanol, 2-Furfurylthiol, and guaiacol) on different nitrogen-doped graphene-based 2D materials using density functional theory. We show that competition between the surface dipole moment change induced by spatial charge redistribution, the one induced by the pure adsorbate, and the one caused by the surface deformation can quantitatively predict the work function change. Furthermore, we also show this competition can explain the non-growing work function change behavior in the increasing concentrations of nitrogen-doped graphenes. Finally, we propose possible design principles for WFC of VOCs interacting with N-doped graphene materials.
Design of Nanocrystalline Suspension of Dutasteride for Intramuscular Prolonged Delivery
Authors: Jeong Min Young , Shin Doe Myung , Kwon Min Kyeong , Shin Ye Bin , Park Jun Soo , Yang In Gyu , Myung Jin Hyuk , Lee Dong Geon , Lee Gi Yeong , Park Chae Won , Yeo Ji Won , Ho Myoung Jin , Choi Yong Seok , Kang Myung Joo
Published: November 2024

The aim of the study is to formulate an injectable nanocrystalline suspension (NS) of dutasteride (DTS), a hydrophobic 5α-reductase inhibitor used to treat benign prostatic hyperplasia and scalp hair loss, for parenteral long-acting delivery. A DTS-loaded NS (DTS-NS, 40 mg/mL DTS) was prepared using a lab-scale bead-milling technique. The optimized DTS-NS prepared using Tween 80 (0.5% w/v) as a nano-suspending agent, was characterized as follows: rod/rectangular shape; particle size of 324 nm; zeta potential of −11 mV; and decreased drug crystallinity compared with intact drug powder. The DTS-NS exhibited a markedly protracted drug concentration-time profile following intramuscular injection, reaching a maximum concentration after 8.40 days, with an elimination half-life of 9.94 days in rats. Histopathological observations revealed a granulomatous inflammatory response at the injection site 7 days after intramuscular administration, which significantly subsided by day 14 and showed minimal inflammation by day 28. These findings suggest that the nanosuspension system is a promising approach for the sustained release parenteral DTS delivery, with a protracted pharmacokinetic profile and tolerable local inflammation.
How Do Satellite Precipitation Products Affect Water Quality Simulations? A Comparative Analysis of Rainfall Datasets for River Flow and Riverine Nitrate Load in an Agricultural Watershed
Authors: Tapas Mahesh R.
Published: November 2024

Excessive nitrate loading from agricultural runoff leads to substantial environmental and economic harm, and although hydrological models are used to mitigate these effects, the influence of various satellite precipitation products (SPPs) on nitrate load simulations is often overlooked. This study addresses this research gap by evaluating the impacts of using different satellite precipitation products—ERA5, IMERG, and gridMET—on flow and nitrate load simulations with the Soil and Water Assessment Tool Plus (SWAT+), using the Tar-Pamlico watershed as a case study. Although agricultural activities are higher in the summer, this study found the lowest nitrate load during this season due to reduced runoff. In contrast, the nitrate load was higher in the winter because of increased runoff, highlighting the dominance of water flow in driving riverine nitrate load. This study found that although IMERG predicts the highest annual average flow (120 m3/s in Pamlico Sound), it unexpectedly results in the lowest annual average nitrate load (1750 metric tons/year). In contrast, gridMET estimates significantly higher annual average nitrate loads (3850 metric tons/year). This discrepancy underscores the crucial impact of rainfall datasets on nitrate transport predictions and highlights how the choice of dataset can significantly influence nitrate load simulations.
Household Consumption of Adequately Iodized Salt: A Multi-Country Analysis of Socioeconomic Disparities
Authors: Sáez-Ramírez Daniela M. , Chacon-Torrico Horacio , Hernández-Vásquez Akram
Published: November 2024

Background: Despite global efforts to promote universal salt iodization, iodine deficiency remains a public health issue in developing countries. Objectives: This study assessed the proportion and sociodemographic characteristics of households consuming adequately iodized salt in 49 low- and middle-income countries. Methods: Data from DHS surveys of 49 low- and middle-income countries (2005–2021) were used to analyze household iodized salt prevalence. R version 4.0 was employed for statistical analyses. A random-effects meta-analysis was conducted to estimate overall and regional prevalence. Results: We found that 83.4% of households consume adequately iodized salt, although with high heterogeneity (I2 = 100.0%). The East Asia and Pacific and the Europe and Central Asia regions showed high consumption rates of 87.6% and 87.7%, respectively, while Latin America and the Caribbean presented a significantly lower proportion of 30.8%. Conclusions: The study highlights the need for enhanced public health strategies to increase iodized salt consumption, especially in low-income and rural households. Addressing disparities in access, education, and affordability is crucial for improving iodine intake and preventing deficiency disorders, particularly among vulnerable populations like children and pregnant women.
Protective Effect of High Adherence to Mediterranean Diet on the Risk of Incident Type-2 Diabetes in Subjects with MAFLD: The Di@bet.es Study
Authors: Lago-Sampedro Ana , Oualla-Bachiri Wasima , García-Serrano Sara , Maldonado-Araque Cristina , Valdés Sergio , Doulatram-Gamgaram Viyey , Olveira Gabriel , Delgado Elias , Chaves Felipe , Castaño Luis , Calle-Pascual Alfonso , Franch-Nadal Josep , Rojo-Martínez Gemma , García-Escobar Eva
Published: November 2024

Background/Objectives: Metabolic Dysfunction-Associated Fatty Liver Disease (MAFLD) increases the risk of Type-2 Diabetes (T2DM). The Mediterranean diet (MD) has shown advantages in the management of MAFLD and preventing co-morbidities; however, its relationship with T2DM development in MAFLD has been less investigated. We aimed to evaluate the association of MD adherence with the risk of incident T2DM in the Spanish adult population with MAFLD and according to their weight gain at 7.5 years follow-up. Methods: A cohort of 714 participants (without weight increment: 377; with weight increment: 337) from the Di@bet.es cohort study with MAFLD and without T2DM at baseline were investigated. Anthropometric, sociodemographic, clinical data, and a survey on habits were recorded. OGTT and fasting blood biochemistry determinations were made. Baseline adherence to MD was estimated by the adapted 14-point MEDAS questionnaire and categorized as high and low adherence. Results: In total, 98 people developed T2DM at follow-up. The high adherence to MD was inversely associated with the development of T2DM in both the overall population (0.52 [0.31–0.87]) and subjects without weight gain at follow-up (0.35 [0.16–0.78]). Conclusions: Our results suggest the protective effect of high adherence to MD regarding the risk of T2DM in subjects with MAFLD, with this health benefit being more evident in men with the absence of weight gain. These results support the recommendations for MD use in these patients.
Quercetin’s Potential in MASLD: Investigating the Role of Autophagy and Key Molecular Pathways in Liver Steatosis and Inflammation
Authors: Katsaros Ioannis , Sotiropoulou Maria , Vailas Michail , Kapetanakis Emmanouil Ioannis , Valsami Georgia , Tsaroucha Alexandra , Schizas Dimitrios
Published: November 2024

Metabolic dysfunction-associated fatty liver disease (MASLD) is a widespread liver disorder characterized by excessive fat accumulation in the liver, commonly associated with metabolic syndrome components such as obesity, diabetes, and dyslipidemia. With a global prevalence of up to 30%, MASLD is projected to affect over 100 million people in the U.S. and 20 million in Europe by 2030. The disease ranges from Steatotic Lived Disease (SLD) to more severe forms like metabolic dysfunction-associated steatohepatitis (MASH), which can progress to cirrhosis and hepatocellular carcinoma. Autophagy, a cellular process crucial for lipid metabolism and homeostasis, is often impaired in MASLD, leading to increased hepatic lipid accumulation and inflammation. Key autophagy-related proteins, such as Beclin1, LC3A, SQSTM1 (p62), CD36, and Perilipin 3, play significant roles in regulating this process. Disruption in these proteins contributes to the pathogenesis of MASLD. Quercetin, a natural polyphenolic flavonoid with antioxidant and anti-inflammatory properties, has promising results in mitigating MASLD. It may reduce hepatic lipid accumulation, improve mitochondrial function, and enhance autophagy. However, further research is needed to elucidate its mechanisms and validate its therapeutic potential in clinical settings. This underscores the need for continued investigation into autophagy and novel treatments for MASLD.
High Prevalence of Sarcopenia in Patients with Newly Diagnosed Gastroenteropancreatic Neuroendocrine Tumours (GEP-NETs), but No Association with the Risk of Surgical Complications
Authors: Clement Dominique S. V. M. , van Leerdam Monique E. , Tesselaar Margot E. T. , Srinivasan Parthi , Menon Krishna , Kuhlmann Koert , den Hartog Anne , Giovos George , Weickert Martin O. , Srirajaskanthan Rajaventhan
Published: November 2024

Background: Sarcopenia is a muscle disease that occur across a lifetime. It is commonly described in the aging population but can occur earlier in life in patients with cancer. Previous studies demonstrated sarcopenia is highly prevalent in patients with gastroenteropancreatic neuroendocrine tumours (GEP-NETs). In solid organ cancers, such as colorectal or pancreatic cancer, the presence of sarcopenia is associated with surgical complications. It is unknown if sarcopenia in patients with GEP-NETs is a risk factor for surgical complications. Methods: A multicentre retrospective study was performed in patients with a recently diagnosed GEP-NET and surgery to the primary tumour. CT scans were analysed for body composition analyses to assess for the presence of sarcopenia. Data regarding surgical procedures and complications were collected. Any major surgical complication was considered as Clavien–Dindo score ≥ 3. Results: This study included 180 patients, with 83 being male (46%) with a median age of 62 years (IQR 54–69). Most patients (n = 138, 77%) had a small intestinal NET, while 36 patients (20%) had pancreatic NETs. Sarcopenia was present in 109 patients (61%). In 43 patients (24%), surgical complications were recorded, and 21 complications (49%) were considered as major. Any type of surgical complication was not statistically different between patients without sarcopenia (n = 17, 24%) and with sarcopenia (n = 26, 24%)—a p-value of 0.36. This was the same for major complications; between patients without sarcopenia (n = 5, 24%) and with sarcopenia (n = 16, 76%)—a p-value of 0.18. Conclusions: Sarcopenia is highly prevalent in patients with a recently diagnosed GEP-NET, but this is not associated with major surgical complications. Future studies should include pathophysiological mechanisms that could be used to identify the causes of sarcopenia, its effect on quality of life and other oncological outcomes.
Genetic Variants Affecting Iron Metabolism in Healthy Adults: A Systematic Review to Support Personalized Nutrition Strategies
Authors: Bösch Elana Sophie , Spörri Jörg , Scherr Johannes
Published: November 2024

Background/Objectives: Increased interest in personalized nutrition has led to a growing focus on exploring genetic variants and their impact on nutritional uptake (nutrigenomics). Nevertheless, no systematic review to date has compiled scientific evidence on genetic variants (such as single-nucleotide polymorphisms (SNPs)) affecting mineral metabolism in humans. This review aims to fill this gap and enable optimized personalized nutrition recommendations in health care. Methods: Cochrane, Embase and MEDLINE databases were systematically searched for English and German studies published between 2007 and 2023, focusing on genetic variants linked to nutrition. Studies on overweight, diseased, or underage individuals were excluded. Papers with verified findings were assessed for methodological quality using the Joanna Briggs Institute critical appraisal tool. Results: Twenty-one scientific papers on SNPs associated with mineral metabolism were included. The majority were observational studies (n = 19) conducted on Caucasian populations. Women outnumbered men (37.4%) women, 18.9% men, 43.7% sex not reported. All identified SNPs linked to minerals influenced iron parameters, with the TMPRSS6 gene showing the strongest correlation. Two HFE SNPs (rs1800562 and rs1799945) and one TF SNP (rs1799852) exhibited protective effects, while the other 11 SNPs were linked to increased risk of iron deficiency, suggesting potential benefits from iron supplementation for individuals with those genetic variants. Conclusions: This review provides comprehensive insights into the association between genetic variants and mineral metabolism, and the findings highlight the relevance of genetic makeup in optimizing health through nutritional interventions. The generalizability of the findings may be limited to Caucasians, warranting future research with diverse populations. This review was registered with the International Platform of Registered Systematic Review and Meta-Analysis Protocols (INPLASY) on 12 July 2022, under INPLASY202270068 and funded by the University Centre for Prevention and Sports Medicine at Balgrist University Hospital Zurich and the Swiss Innovation Agency Innosuisse, Switzerland.
Association Between Circulating Vitamin K Levels, Gut Microbiome, and Type 1 Diabetes: A Mendelian Randomization Study
Authors: De La Barrera Samuel , De La Barrera Benjamin , Legault Marc-André , Gamache Isabel , Manousaki Despoina
Published: November 2024

Background/Objectives: Nutritional deficiencies have been proposed as possible etiological causes for autoimmune diseases, among which type 1 diabetes (T1D). Vitamin K (VK) has potentially positive effects on type 2 diabetes, but its role on T1D in humans remains largely unknown. We aimed to examine the presence of a causal association between VK and T1D using a Mendelian randomization (MR) approach. Methods: Genetic variants from a genome-wide association study (GWAS) for VK (N = 2138 Europeans) were used as instruments in our two-sample MR study to investigate whether circulating VK levels are causally associated with the risk of T1D in a large European T1D GWAS cohort (18,942 cases/520,580 controls). Through a multivariable MR (MVMR), the effects of both VK and specific gut microbiota on T1D were investigated given that the gut microbiome synthesizes VK. Results: We found that changes in levels of circulating VK did not affect T1D risk in our univariate two-sample MR, but this study had limited power to detect small effects of VK (OR for T1D of less than 0.8). However, our MVMR indicated a suggestive association of VK with the risk of T1D adjusting for two different gut microbiome populations. Conclusions: In conclusion, VK levels are unlikely to significantly affect the risk of T1D, but small effects cannot be excluded, and the role of gut microbiome in this association should be further investigated.