bluuebunny/crossref_metadata_2025 huggingface dataset:
Ecological Flow as a Water Stress Control Strategy: San Rodrigo River, Coahuila, Mexico
Authors: Martínez-Rodríguez María Concepción , Domínguez-Solís Diego , Campos-Villegas Lorena Elizabeth , García-Sánchez Zurizaday , Alvarado-Cardona Miguel
Published: November 2024

Ecological flow refers to the minimum amount of water that must be maintained in a body of water to protect and preserve aquatic ecosystems. This article aims to analyze the function of ecological flow to address the reproduction of the natural hydrological regime of the San Rodrigo River, Coahuila, Mexico. A quantitative methodology was used where the ecological flow was determined based on the Mexican Standard NMX-AA-159-SCFI-2012 considering the period from 1962 to 2016. The maximum data allows us to identify runoffs of low magnitude of 6.65–15.60, those with an average trend close to 500 Mm3, and floods of extraordinary volume (namely, those 844–1260 and 1670 Mm3) with a frequency of every 35 years. Likewise, the river marks drastic changes in the flow in certain years, ranging from 0.64 to 1260 Mm3, so that the rate of variation would possibly exceed several orders of magnitude scaled in an annual phase. In conclusion, this calculation indicates that the body of water may have the function of environmental conservation covered throughout the year, with the data suggesting that in the short term the river will recover part of the water that passed through its course and thus avoid its deterioration.
Temporal and Spatial Dynamics of Carbon, Nitrogen, and Phosphorus in a Subtropical Urban River (Tamanduateí River, São Paulo, Brazil)
Authors: Souza Flávio H. B. , Morilla Mariana , Guedes-Pereira Beatriz , Lemes Kauê , Taniwaki Ricardo H.
Published: November 2024

Water quality in urban streams often reflects the broader environmental challenges posed by dense population centers, where pollution from untreated sewage and runoff can significantly degrade ecosystems. This study examines the spatial and temporal variations of carbon, nitrogen, and phosphorus concentrations in the Tamanduateí River, which runs through the Metropolitan Region of São Paulo, Brazil. Data were sourced from the annual reports of the Environmental Company of the State of São Paulo (CETESB) covering the period from 2011 to 2022. Between 2011 and 2017, carbon and phosphorus concentrations declined, likely due to sanitation improvements. However, since 2017, these concentrations have been rising again, indicating renewed pollution inputs, primarily from untreated sewage. Nitrogen levels remained consistently high, with elevated concentrations observed upstream, linked especially to domestic effluent discharges. The recent increase in phosphorus levels is also of concern. The absence of spatial variation in phosphorus suggests diffuse pollution from urban areas, while nitrogen decreases downstream, possibly due to biological assimilation. The study underscores the pressing need for enhanced sewage management. Drawing from the successful revitalization of the Cheonggyecheon stream in Seoul, implementing nature-based solutions and regular maintenance could effectively reduce nutrient pollution and improve water quality, facilitating the restoration of the Tamanduateí River.
Experimental Study on Seismic Behavior of Concrete-Filled Steel Tube with Spherical-Cap Gap
Authors: Xu Aimin , Liu Dewei , Fan Jiuhong , Di Jin , Wang Jie , Qin Fengjiang
Published: November 2024

Concrete-filled steel tubes (CFST) are widely used due to their high strength, ductility, and energy dissipation capacity. However, gaps in between core concrete and steel tube adversely affect the mechanical performance of structures, thereby compromising the safety of the building. In this paper, four concrete-filled steel tube specimens with spherical-cap gaps were designed, and quasi-static tests were conducted to investigate the impact of gap depth on the seismic performance of concrete-filled steel tube columns. The test results indicate that the gap reduced the cumulative energy dissipation and initial stiffness of concrete-filled steel tubes. The gap weakened the compressing effect on the steel tube exerted by the expansion of core concrete, leading to premature yielding of the steel tube. As the gap’s depth increased from 0 mm to 30 mm, the load-bearing capacity and ductility of the concrete-filled steel tube columns decreased by 24.86% and 21.7%, respectively. This research quantified the extent to which gaps weaken the seismic performance of CFST columns, and the reduction coefficients of bearing capacity under different gap ratios were provided. This contributes to enhancing structural safety and lays a foundation for further research.
Using SiO2-Supported MnO2@Fe2O3 Composite to Catalytically Decompose Waste Drilling Fluids Through Fenton-like Oxidation
Authors: Geng Tie , Yan Jiaguo , Li Bin , Yan Haiyuan , Guo Lei , Sun Qiang , Guan Zengfu , Zhao Chunning , Zhang Shen , Wang Weichao
Published: November 2024

Waste drilling fluids produced from oil extraction can cause serious harm to the ecological environment; thus, the treatment of waste drilling fluids is urgent and important to ensure the sustainability and development of the oil extraction. In this work, we used the Fenton-like reaction method to degrade waste drilling fluids with SiO2-supported MnO2@Fe2O3 composite material as a catalyst in the presence of H2O2. During the Fenton-like reaction process, the MnO2@Fe2O3 interface exhibits exceptional activity by facilitating the production of ·OH species with high activity and strong oxidizing properties, which degrade the organic substances in the waste drilling fluids into smaller inorganic molecules, thereby reducing its COD value. Compared to the reaction only with H2O2, after reacting with sufficient SiO2-supported MnO2@Fe2O3 catalyst for 4 h at 60 °C in the presence of H2O2, the COD value of the waste drilling fluids is reduced by 36,495 mg L−1, a decrease of more than 95%. This performance is significantly superior to that of the traditional Fenton reagent FeSO4, which reduced the COD by 32,285 mg L−1, a decrease of 84%. This work provides an important composite catalyst, which is practically useful for the treatment of waste drilling fluids.
Modification of Poly(3-Hydroxybutyrate) with a Linear Polyurethane Modifier and Organic Nanofiller—Preparation and Structure–Property Relationship
Authors: Zarzyka Iwona , Krzykowska Beata , Hęclik Karol , Frącz Wiesław , Janowski Grzegorz , Bąk Łukasz , Klepka Tomasz , Bieniaś Jarosław , Ostapiuk Monika , Tor-Świątek Aneta , Droździel-Jurkiewicz Magda , Tomczyk Adam , Falkowska Anna , Kuciej Michał
Published: November 2024

The growing demand for products made of polymeric materials, including the commonly used polypropylene (PP), is accompanied by the problem of storing and disposing of non-biodegradable waste, increasing greenhouse gas emissions, climate change and the creation of toxic products that constitute a health hazard of all living organisms. Moreover, most of the synthetic polymers used are made from petrochemical feedstocks from non-renewable resources. The use of petrochemical raw materials also causes degradation of the natural environment. A potential solution to these problems is the use of biopolymers. Biopolymers include biodegradable or biosynthesizable polymers, i.e., obtained from renewable sources or produced synthetically but from raw materials of natural origin. One of them is the poly(3-hydroxybutyrate) (P3HB) biopolymer, whose properties are comparable to PP. Unfortunately, it is necessary to modify its properties to improve its processing and operational properties. In the work, hybrid polymer nanobiocomposites based on P3HB, with the addition of chain, uncross-linked polyurethane (PU) and layered aluminosilicate modified with organic salts (Cloisite®30B) were produced by extrusion process. The introduction of PU and Cloisite®30B to the polymer matrix (P3HB) influenced the processing parameters beneficially and resulted in a decrease in the extrusion temperature of more than 10 °C. The influence of the simultaneous addition of a constant amount of PU (10 m/m%) and the different amounts of nanoadditives (1, 2 and 3 m/m%) on the compatibility, morphology and static mechanical properties of the resulted nanobiocomposites were examined. The component interactions by Fourier transformation infrared spectroscopy (FTIR) analysis, nano- and microscale structure studies using small-angle X-ray scattering (SAXS) and morphology by scanning electron microscopy (SEM) were carried out, and the hardness and tensile strength of the obtained polymer nanobiocomposites were determined. FTIR analysis identified the compatibility of the polyester matrix, PU, and organomodified montmorillonite, the greatest being 3 m/m% Cloisite30B content. The addition of PU to the polyester elasticizes the material and decreases the material’s strength and ductility. The presence of nanoclay enhanced the mechanical properties of nanobiocomposites. The resulting nanobiocomposites can be used in the production of short-life materials applied in gardening or agriculture.
Full-Range Moment–Curvature Relationships for Beams Made of Low-Hardening Aluminium Alloys
Authors: Szwed Aleksander , Kamińska Inez , Ajdukiewicz Cezary
Published: November 2024

Aluminium alloys are characterised by a rounded stress–strain relationship, with no sharply defined yield point. For example, aluminium alloy grades 6061-T6, 6082-T6, and 7075-T6 exhibit low-hardening response, which is close to linear elastic-linear plastic hardening characteristics. Commonly, the behaviour of aluminium alloys is described by Ramberg–Osgood (RO) one-dimensional constitutive relationship in the format of strain in terms of stress. In the case of low-hardening response, an alternative Richard–Abbott (RA) relationship of stress as a function of strain can be used. Both relations are analytically irreversible, but the RA is more appropriate for use in slender beams theory. In the present study, we use the latter function to derive moment as an explicit function of curvature for the sectional relation of beams. Since the obtained relation is expressed via special functions, we also propose its close approximation, which is more useful for practical purposes. It is uncomplicated and reasonably accurate compared to available models. The predictive capabilities of the new moment–curvature models developed in this article are verified with experimental results available in the literature for beams tested under four-point and three-point bending. In the case of four-point beams, predictions show very good agreement with experiments, while for three-point bending of beams, higher discrepancies are observed.
Solar Irradiance Prediction Method for PV Power Supply System of Mobile Sprinkler Machine Using WOA-XGBoost Model
Authors: Li Dan , Qu Jiwei , Zhu Delan , Qin Zheyu
Published: November 2024

Solar energy can mitigate the power supply shortage in remote regions for portable irrigation systems. The accurate prediction of solar irradiance is crucial for determining the power capacity of photovoltaic power generation (PVPG) systems for mobile sprinkler machines. In this study, a prediction method is proposed to estimate the solar irradiance of typical irrigation areas. The relation between meteorological parameters and solar irradiance is studied, and four different parameter combinations are formed and considered as inputs to the prediction model. Based on meteorological data provided by ten typical radiation stations uniformly distributed nationwide, an Extreme Gradient Boosting (XGBoost) model optimized using the Whale Optimization Algorithm (WOA) is developed to predict solar radiation. The prediction accuracy and stability of the proposed method are then evaluated for different input parameters through training and testing. The differences between the prediction performances of models trained based on single-station data and mixed data from multiple stations are also compared. The obtained results show that the proposed model achieves the highest prediction accuracy when the maximum temperature, minimum temperature, sunshine hours ratio, relative humidity, wind speed, and extraterrestrial radiation are used as input parameters. In the model testing, the RMSE and MAE of WOA-XGBoost are 2.142 MJ·m−2·d−1 and 1.531 MJ·m−2·d−1, respectively, while those of XGBoost are 2.298 MJ·m−2·d−1 and 1.598 MJ·m−2·d−1. The prediction effectiveness is also verified based on measured data. The WOA-XGBoost model has higher prediction accuracy than the XGBoost model. The model developed in this study can be applied to forecast solar irradiance in different regions. By inputting the meteorological parameter data specific to a given area, this model can effectively produce accurate solar irradiance predictions for that region. This study provides a foundation for the optimization of the configuration of PVPG systems for mobile sprinkler machines.
A Simplified Two-Fluid Model Based on Equilibrium Closure for a Dilute Dispersion of Small Particles
Authors: Balachandar S.
Published: November 2024

Two-fluid formalisms that fully account for all complex inter-phase interactions have been developed based on a rigorous ensemble-averaging procedure. Here, we apply equilibrium approximation to particle velocity to simplify two-phase flow equations for the case of a dilute dispersion of particles much smaller than the flow scales. First, we extend an earlier approach to consider the rotational motion of the particles and seek an equilibrium approximation for the angular velocity of the particulate phase. The resulting explicit knowledge of the particulate phase translational and rotational velocities in terms of fluid velocity eliminates the need to consider the momentum equations for the particulate phase. The equilibrium approximations also provide precise scaling for various terms in the governing equations of the two-fluid model, based on which a simplified set of equations is obtained here. Three different regimes based on the relative strength of gravitational settling are identified, and the actual form of the simplified two-phase flow equations depends on the regime. We present two simple examples illustrating the use of the simplified two-fluid formalism.
Large Language Model and Digital Twins Empowered Asynchronous Federated Learning for Secure Data Sharing in Intelligent Labeling
Authors: Sheng Xuanzhu , Yu Chao , Cui Xiaolong , Zhou Yang
Published: November 2024

With the advancement of the large language model (LLM), the demand for data labeling services has increased dramatically. Big models are inseparable from high-quality, specialized scene data, from training to deploying application iterations to landing generation. However, how to achieve intelligent labeling consistency and accuracy and improve labeling efficiency in distributed data middleware scenarios is the main difficulty in enhancing the quality of labeled data at present. In this paper, we proposed an asynchronous federated learning optimization method based on the combination of LLM and digital twin technology. By analysising and comparing and with other existing asynchronous federated learning algorithms, the experimental results show that our proposed method outperforms other algorithms in terms of performance, such as model accuracy and running time. The experimental validation results show that our proposed method has good performance compared with other algorithms in the process of intelligent labeling both in terms of accuracy and running solves the consistency and accuracy problems of intelligent labeling in a distributed data center.
Hot-Melt Extrusion Drug Delivery System-Formulated Haematococcus pluvialis Extracts Regulate Inflammation and Oxidative Stress in Lipopolysaccharide-Stimulated Macrophages
Authors: Gil Tae-Young , Sim Ha-Yeon , Lee Ha-Yeon , Ryu Suji , Baek Jong-Suep , Kim Dae Geun , Sim Jaehoon , An Hyo-Jin
Published: November 2024

Haematococcus pluvialis contains valuable bioactive compounds, including astaxanthin, proteins, and fatty acids. Astaxanthin is known for its various health benefits, such as preserving the redox balance and reducing inflammation. However, its low stability and poor water solubility present challenges for various applications. Hot-melt extrusion (HME) technology enhances the aqueous solubility of H. pluvialis extracts, increasing the usable astaxanthin content through nanoencapsulation (HME-DDS-applied extracts, ASX-60F and ASX-100F). This study compared the effects of HME-DDS-derived extracts (ASX-60F and ASX-100F) and the non-applied extract (ASX-C) under inflammatory and oxidative stress conditions. In animal models of sepsis, 60F and 100F treatment exhibited higher survival rates and a lower expression of pro-inflammatory biomarkers compared to those treated with C. In lipopolysaccharide-stimulated RAW 264.7 macrophages, nitric oxide (NO) production and the expression of pro-inflammatory mediators such as cyclooxygenase-2 and inducible NO synthase were reduced by 60F or 100F treatments via ERK/p-38 mitogen-activated protein kinase (MAPK) signaling. Moreover, 60F or 100F inhibited reactive oxygen species production regulated by nuclear factor erythroid 2-related factor 2 (Nrf2)/heme oxygenase-1 (HO-1) signaling. Collectively, these findings suggest that HME-DDS-derived H. pluvialis extracts exert anti-inflammatory and antioxidant effects by inhibiting MAPK phosphorylation and activating Nrf2/HO-1 expression.
2-Acetamidophenol (2-AAP) Suppresses the Progression of Atherosclerosis by Alleviating Hyperlipidemia and Attenuating the Ferroptosis Pathway
Authors: Zang Xiaohan , Wang Yongcheng , Han Cong , Cui Lishuang , Liu Haojie , Tian Shuimiao , Liu Kechun , Li Peihai , Sun Chen , Xia Qing , Zhang Yun
Published: November 2024

Hyperlipidemia and consequent endothelial inflammation, along with foam cell generation, promote the progression of atherosclerosis (AS). Here, we aimed to investigate the effects of 2-acetamidophenol (2-AAP), which was selected by zebrafish phenotypic screening, in alleviating AS by relieving hyperlipidemia and inhibiting foam cell formation, as well as the underlying mechanisms. In a zebrafish hyperlipidemia model, 2-AAP increased lipid-lowering efficacy; alleviated TC, TG, LDL-C, and MDA levels; elevated HDL-C and T-SOD levels; significantly improved intravascular macrophage aggregation; and improved blood flow. In an ox-LDL-induced RAW264.7 model, 2-AAP inhibited lipid phagocytosis in RAW264.7 cells; reduced the intracellular TC, TG, FC, and CE contents; and decreased the CE/TC ratio, thus slowing foam cell generation. In addition, 2-AAP alleviated intracellular ROS and ferrous ion accumulation in RAW264.7 cells, reduced the MDA content, and increased GPX4 viability. Furthermore, transcriptome analyses and gene expression validation showed 2-AAP treatment upregulates genes related to GSH synthesis and transport, such as gclc, gclm, gss, and gpx4a, and enhanced the expression levels of genes involved in the storage and transportation of iron ions, such as fpn1, fth, and g6pd, indicating that 2-AAP dramatically regulated the ferroptosis and glutathione metabolic pathways. Overall, our study demonstrated that 2-AAP demonstrated potential in AS by alleviating hyperlipidemia and attenuating the ferroptosis pathway and provided evidence supporting the future application of 2-AAP in AS treatment.
The Roles of Vitamin D Levels, Gla-Rich Protein (GRP) and Matrix Gla Protein (MGP), and Inflammatory Markers in Predicting Mortality in Intensive Care Patients: A New Biomarker Link?
Authors: Seğmen Fatih , Aydemir Semih , Küçük Onur , Dokuyucu Recep
Published: November 2024

Objectives: Identifying reliable biomarkers to predict mortality in critically ill patients is crucial for optimizing management in intensive care units (ICUs). Inflammatory and metabolic markers are increasingly recognized for their prognostic value. This study aims to evaluate the association of various inflammatory and metabolic markers with ICU mortality. Methods: This prospective observational study was conducted from January 2023 to January 2024 in the City Hospital’s ICU. A total of 160 critically ill patients were enrolled. Laboratory parameters, including white blood cell (WBC) count, red cell distribution width (RDW), platelet count, neutrophil count, mean platelet volume (MPV), monocyte count, lymphocyte count, procalcitonin (PCT), C-reactive protein (CRP), calcium (Ca++), and vitamin D levels, were analyzed. Additionally, ratios such as the platelet-to-lymphocyte ratio (PLR), neutrophil-to-lymphocyte ratio (NLR), systemic inflammatory index (SII), and pan-immune-inflammation value (PIV) were calculated. Plasma levels of Gla-rich protein (GRP) and dephosphorylated uncarboxylated matrix Gla protein (dp-ucMGP) were measured using ELISA. Results: The mean age of the patients included in the study was 60.5 ± 15.8 years. Cardiovascular disease was present in 72 patients (45%), respiratory system disease in 58 (36%), and chronic kidney disease (CKD) in 38 (24%). Additionally, 61 patients (38%) had diabetes, and 68 (42%) had hypertension. Inflammatory markers, including PLR, NLR, and PIV, were all significantly higher in non-survivors, while calcium and vitamin D levels were lower (p < 0.05). Higher WBC, RDW, neutrophil count, PLR, NLR, PIV, CRP, procalcitonin, GRP, and dp-ucMGP levels were positively correlated with longer hospital stays and increased mortality. In contrast, platelet and lymphocyte counts were negatively correlated with both outcomes (p < 0.05). Vitamin D levels showed an inverse relationship with both hospital stay and mortality, indicating that lower levels were associated with worse outcomes (p < 0.05). In multiple logistic regression analysis, elevated WBC count (OR = 1.20, p = 0.02), RDW (OR = 1.35, p = 0.01), neutrophil count (OR = 1.25, p = 0.01), MPV (OR = 1.20, p = 0.02), PLR (OR = 1.30, p = 0.01), NLR (OR = 1.40, p = 0.001), PIV (OR = 1.50, p = 0.001), CRP (OR = 1.32, p = 0.01), procalcitonin (OR = 1.45, p = 0.001), GRP (OR = 1.40, p = 0.001), and dp-ucMGP (OR = 1.30, p = 0.001) levels were significantly associated with increased mortality. Conclusions: Inflammatory and metabolic markers, particularly NLR, PLR, PIV, GRP, and dp-ucMGP, are strong predictors of mortality in ICU patients. These markers provide valuable insights for risk stratification and early identification of high-risk patients, potentially guiding more targeted interventions to improve outcomes.
Odontites linkii subsp. cyprius Ethanolic Extract Indicated In Vitro Anti-Acanthamoeba Effect
Authors: Schou Chad , Kolören Zeynep , Sendker Jandirk , Sarigiannis Yiannis , Jovanovic Aleksandar , Karanis Panagiotis
Published: November 2024

This study aims to investigate three endemic ethanolic leaf extracts from Cyprus for anti-Acanthamoeba activities: Odontites linkii subsp. cyprius (Boiss.) Bolliger, Ptilostemon chamaepeuce subsp. cyprius (Greuter) Chrtek & B. Slavík, and Quercus alnifolia Poech. Screening for radical scavenging activity, total phenolic content (TPC), and total flavonoid content (TFC) were performed by the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABST) methods, Folin–Ciocalteu method, and aluminum chloride method, respectively. An antibacterial-susceptibility test (AST) was performed using a broth microdilution assay to estimate the minimum inhibitory concentration (MIC) using iodonitrotetrazolium chloride (INT). Trypan blue (0.5%) was used to assess in vitro anti-Acanthamoeba cell viability of the ethanolic leaf extracts after 24-, 48-, and 72-h exposure—screening of ethanolic leaf extracts with liquid chromatography–mass spectrometry (LC-MS) for known compounds with biological activity. The ethanolic leaf extract of Odontites linkii subsp. cyprius demonstrated the highest anti-Acanthamoeba activity, with an inhibitory concentration (IC50) of 7.02 mg/mL after 72 h. This extract also showed an in vitro minimum inhibitory concentration (MIC) of 0.625 mg/mL against Enterococcus faecalis, a common nosocomial pathogen. The LC-MS analysis revealed the presence of bioactive iridoid compounds in O. linkii subsp. cyprius, further highlighting its potential as a source for new drug compounds. The ethanolic extract of O. linkii subsp. cyprius demonstrated a dose-dependent and time-dependent anti-Acanthamoeba effect in vitro. This study is the first to report the presence of iridoid compounds and anti-Acanthamoeba activities in the ethanolic extract of O. linkii subsp. cyprius. These promising findings highlight the potential of plant extracts, particularly O. linkii subsp. cyprius, as a source for new drug compounds for Acanthamoeba infections.
Ecological Health Hazards and Multivariate Assessment of Contamination Sources of Potentially Toxic Elements from Al-Lith Coastal Sediments, Saudi Arabia
Authors: Alharbi Talal , El-Sorogy Abdelbaset S. , Al-Katany Khaled , Alhejji Suhail S. S.
Published: November 2024

To assess the contamination levels, sources, and ecological health risks of potentially toxic elements (PTEs) in the sediments of Al Lith on the Saudi Red Sea coast, 25 samples were collected and analyzed for Zn, V, Cr, Cu, Ni, As, Pb, and Fe using inductively coupled plasma-atomic emission spectrometry. The average concentrations of PTEs (μg/g) were obtained in the following order: Fe (14,259) > V (28.30) > Zn (22.74) > Cr (16.81) > Cu (12.41) > Ni (10.63) > As (2.66) > Pb (2.46). The average values of enrichment factor were in the following order: As (1.12) > Zn (0.75) > V (0.70) > Cr (0.69) > Cu (0.69) > Pb (0.67) > Ni (0.46). This indicated that the Al Lith sediments exhibited either no or minimal enrichment of PTEs, with concentrations below the low effect range. This suggests that the primary source of these PTEs is the minerals associated with the basement rocks of the Arabian Shield (sphalerite, vanadiferous magnetite, chromite, pentlandite, arsenopyrite, and galena) and that they are unlikely to pose a substantial risk to benthic communities. The hazard index (HI) values for the PTEs in both adults and children were below 1.0, indicating no significant non-carcinogenic risk. The lifetime cancer risk (LCR) values for Pb, As, and Cr in both adults and children were within acceptable or tolerable levels, posing no significant health threats. However, a few samples showed LCR values exceeding 1 × 10−4, which may indicate potential risks.
Silybin Derivatives Produced by γ-Irradiation and Their Tyrosinase Inhibitory Activities
Authors: Han Ah-Reum , Ryu Hyung Won , Jin Chang Hyun
Published: November 2024

Silybin, which belongs to the flavonolignan group, is the major component of the fruit extract of Silybum marianum (common name: milk thistle). Silybin is a medicinal compound with hepatoprotective, antioxidant, and anticancer properties. In this study, silybin derivatives were produced through γ-radiolysis, and their tyrosinase inhibitory activities were evaluated to explore the enhanced activities of silybin derivatives compared to silybin (1). Isosilandrin (2) and 2,3-dehydrosilybin (3) were obtained from a silybin sample irradiated at 300 kGy. The optimal dose showed significant changes in radiolysis product content. Compounds 2 and 3 exhibited an IC50 of 274.6 and 109.5 μM, respectively, which are more potent than that of 1 (IC50 > 500 μM). In addition, a molecular docking simulation revealed the binding affinity of these compounds to tyrosinase and their mechanisms of inhibition. Thus, γ-irradiation is an effective method for structural modification of silybin. We also demonstrated that 2,3-dehydrosilybin is a potential tyrosinase inhibitor.
Metabolomic Analysis of Specific Metabolites in Codonopsis pilosula Soil Under Different Stubble Conditions
Authors: Xu Fengbin , Qiu Daiyu , Hu Yurong , Chen Xianxian , Li Zhonghu , Li Qian
Published: November 2024

To investigate the soil-specific metabolites of Codonopsis pilosula under different stubble management practices, this study analyzed differentially abundant metabolites in the rhizosphere soils of rotational (DS) and continuous (LS) cropping systems via liquid chromatography–tandem mass spectrometry (LC–MS/MS)-based metabolomic approaches. The results revealed that 66 metabolites, including amino acids and their derivatives, nucleic acids, alcohols, organic acids, amines, fatty acids, purines, and sugars, were significantly different (p < 0.05) between the DS and LS groups. Under continuous cropping, the levels of amines, fatty acids, organic acids, and sugars in the rhizosphere soil were significantly greater (p < 0.05) than those under rotational cropping, whereas the levels of amino acids and their derivatives, nucleic acids, and purines and pyrimidines were significantly lower (p < 0.05). KEGG pathway enrichment analysis revealed that these differentially abundant metabolites were enriched in metabolic pathways such as amino acid metabolism (e.g., alanine, aspartate, and glutamate metabolism), carbon metabolism, the cAMP signaling pathway, ABC transporter proteins, phenylalanine metabolism, and the biosynthesis of plant secondary metabolites. These metabolic pathways were involved in osmoregulation, energy supply, and resilience in plants. In conclusion, inter-root soil metabolites in rotational and continuous cropping of Codonopsis pilosula were able to influence soil physicochemical properties and microbial populations by participating in various biological processes.
Palbociclib as an Antitumor Drug: A License to Kill
Authors: Łupicka-Słowik Agnieszka , Cossu Federica , Sieńczyk Marcin
Published: November 2024

Neoplastic cells are characterized by uncontrolled cell divisions caused by cell cycle dysregulation. Key regulatory proteins governing the transition from the G1 to the S phase are the CDK4 and CDK6 kinases, which are controlled by D-type cyclins. The CDK4/6 kinases enable the use of these proteins as targets for anticancer therapy because they prevent the growth and the development of malignant cells by inhibiting their activity. This paper surveys the clinical trial results concerning palbociclib, the first in-class FDA-approved anticancer drug for hormone-dependent breast cancer. It discusses the therapeutic applications in breast cancer as well as in solid tumors and hematopoietic malignancies. Additionally, the paper presents an analysis of palbociclib resistance acquired during therapy and explores new approaches, such as modifications to palbociclib that enhance its desired activity or open up new therapeutic possibilities (PROTACs).
A Theoretical Study of Positively Curved Circulenes Embedded with Five-Membered Heterocycles: Structures and Inversions
Authors: Ma Yijian , Dai Tianle , Shen Chengshuo
Published: November 2024

Recently, polycyclic arenes with positive curvature have gained increasing significance in the field of material chemistry. This study specifically explores the inversion barriers of a series of positively curved circulenes by using five-membered heterocycles integrated into the backbone of primitive [5]circulenes and [6]circulenes. For hetero[5]circulenes, where one benzenoid ring is replaced by a heterocycle, the inversion barriers exhibit a strong correlation with the rotary angles of the heterocycles, and larger rotary angles result in lower inversion barriers. Additionally, the aromaticity of the circulene undergoes a significant reduction during the inversion process. As the number n of replaced rings increases, the inversion barriers can be adjusted, demonstrating an almost linear relationship with n. In the case of hetero[6]circulenes, molecules bearing heterocycles with small rotary angles also show positive curvatures. Furthermore, we examine the relationship between the radii of the fitted sphere for the circulenes and the inversion barriers, revealing an intriguing inverse proportionality between the fourth power of the radius and the inversion barrier. We anticipate that this research will offer a fresh perspective on studies related to positively curved polycyclic arenes.
Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand
Authors: Luo Jinfeng , Chen Haoyu , Li Huidong , Zheng Yongxiang , Fan Qunchao , King Robert Bruce , Schaefer Henry F.
Published: November 2024

Hericene is an unusual hexaolefin consisting of three 1,3-diene units located on a rigid bicyclo [2.2.2]octane framework that restricts the geometrical relationships of metal atoms bonded to these olefinic units. In order to explore possible effects of this rigidity limiting metal–metal interaction in polynuclear derivatives possibly stabilizing coordinatively unsaturated species, the structures and energetics of the hericene iron carbonyl complexes (hericene)Fem(CO)n (m = 1, n = 3; m = 2, n = 6, 5; m = 3, n = 9, 8) have been investigated by density functional theory. The lowest-energy (hericene)Fem(CO)3m (m = 1, 2, 3) structures have the cavities of the hericene ligand filled with a single Fe(CO)3 moiety bonded to a 1,3-diolefin unit. Such species have been synthesized by the reaction of Fe2(CO)9 with hericene. For the (hericene)Fe2(CO)5 system, the lowest energy structures are singlet structures with an Fe(CO)3 unit bonded to a 1,3-diene unit in one hericene cavity and an Fe(CO)2 unit in another hericene cavity bonded to three C=C double bonds from two 1,3-diene units. Higher energy (hericene)Fe2(CO)5 structures include a structure in which a single hericene cavity contains a Fe2(CO)4(µ-CO) moiety with each iron atom bonded to a 1,3-diene unit. In addition, both singlet and triplet (hericene)Fe2(CO)5 structures are found in which an Fe(CO)3 moiety and an Fe(CO)2 moiety located in separate hericene cavities are each bonded to a 1,3-diene unit. The lowest-energy (hericene)Fe3(CO)8 structures have two hericene cavities containing Fe(CO)3 moieties fully bonded to 1,3-diene units and a third hericene cavity containing an Fe(CO)2 moiety fully bonded to a 1,3-diene unit.
Targeting Vascular Endothelial Growth Factor Receptor 2 (VEGFR-2): Latest Insights on Synthetic Strategies
Authors: Marques Carolina S. , Brandão Pedro , Burke Anthony J.
Published: November 2024

Vascular endothelial growth factor receptor 2 (VEGFR-2) is a crucial mediator of angiogenesis, playing a pivotal role in both normal physiological processes and cancer progression. Tumors harness VEGFR-2 signaling to promote abnormal blood vessel growth, which is a key step in the metastasis process, making it a valuable target for anticancer drug development. While there are VEGFR-2 inhibitors approved for therapeutic use, they face challenges like drug resistance, off-target effects, and adverse side effects, limiting their effectiveness. The quest for new drug candidates with VEGFR-2 inhibitory activity often starts with the selection of key structural motifs present in molecules currently used in clinical practice, expanding the chemical space by generating novel derivatives bearing one or more of these moieties. This review provides an overview of recent advances in the development of novel VEGFR-2 inhibitors, focusing on the synthesis of new drug candidates with promising antiproliferative and VEGFR-2 inhibition activities, organizing them by relevant structural features.
The Synthesis of Materials with a Hierarchical Structure Based on Tin Dioxide
Authors: Bondar Ekaterina , Dmitriyeva Elena , Lebedev Igor , Fedosimova Anastasiya , Shongalova Aigul , Ibraimova Sayora , Kemelbekova Ainagul , Issayeva Ulzhalgas , Rakymetov Bagdat , Nurbaev Bedelbek
Published: November 2024

This article presents the results of the formation of hierarchical micro–nano structures in nanostructured tin dioxide films obtained from the lyophilic film-forming system SnCl4/EtOH/NH4OH. The classification of the shape and size of the synthesized structures, in relation to the pH of the solution, is presented. Measurements were carried out on an X-ray diffractometer to study the crystal structure of the samples analyzed. It was found that SnO2 and NH4Cl crystallites participate in the formation of the synthesized hierarchical structures. It is shown that the mechanism of the formation of hierarchical structures depends on the amount of ammonium hydroxide added. This makes it possible to control the shape and size of the synthesized structures by changing the ratio of precursors.
Investigation of the Influence of Structure, Stoichiometry, and Synthesis Temperature on the Optical Properties of CdTe Nanoplatelets
Authors: Ospanova Aigerim , Koshkinbayev Yerkebulan , Kainarbay Asset , Alibay Temirulan , Daurenbekova Rakhima , Akhmetova Aizhan , Vinokurov Alexander , Bubenov Sergei , Dorofeev Sergey , Daurenbekov Dulat
Published: November 2024

Colloidal cadmium telluride (CdTe) nanoplatelets (NPLs) are promising materials for optoelectronic applications, such as photovoltaics and light-emitting diodes, due to their unique optical and electronic properties. However, controlling their growth, thickness, and stoichiometry remains challenging. This study explores the effect of synthesis temperature on the structural, optical, and stoichiometric properties of CdTe NPLs. CdTe NPLs were synthesized at temperatures of 170 °C, 180 °C, 190 °C, and 200 °C using colloidal methods. The resulting NPLs were characterized by UV–Vis absorption spectroscopy, photoluminescence (PL) spectroscopy, transmission electron microscopy (TEM), and total reflection X-ray fluorescence (TXRF) to assess their morphology, structure, and elemental composition. The results showed that the synthesis temperature significantly affected the NPL’s morphology and stoichiometry. Optimal stoichiometry was achieved at 180 °C and 190 °C, with the crystal structure transitioning from zinc blende at lower temperatures to wurtzite at higher temperatures. Optical properties, including luminescence intensity and emission peaks, also varied with temperature. The synthesis temperature is an important parameter in controlling the structural and optical properties of CdTe NPLs. The optimal conditions for obtaining NPLs with the best characteristics were identified at 190 °C, presenting important findings for further optimization of CdTe NPL synthesis for optoelectronic applications.
Hematological Response to Particle Debris Generated During Wear–Corrosion Processes of CoCr Surfaces Modified with Graphene Oxide and Hyaluronic Acid for Joint Prostheses
Authors: Escudero María L. , García-Alonso Maria C. , Chico Belén , Lozano Rosa M. , Sánchez-López Luna , Flores-Sáenz Manuel , Cristóbal-Aguado Soledad , Moreno-Gómez-Toledano Rafael , Aguado-Henche Soledad
Published: November 2024

Various surface modifications to increase the lifespan of cobalt–chromium (CoCr) joint prostheses are being studied to reduce the wear rate in bone joint applications. One recently proposed modification involves depositing graphene oxide functionalized with hyaluronic acid (a compound present in joints) on CoCr surfaces, which can act as a solid lubricant. This paper analyzes the biological alterations caused by wear–corrosion phenomena that occur in joints, both from the perspective of the worn surface (in vitro model) and the particles generated during the wear processes (in vivo model). The analysis of the inflammatory response of macrophage was performed on CoCr surfaces modified with graphene oxide and functionalized with hyaluronic acid (CoCr-GO-HA), before and after wear–corrosion processes. The wear particles released during the wear–corrosion tests of the CoCr-GO-HA/CoCr ball pair immersed in 3 g/L hyaluronic acid were intra-articularly injected into the experimental animals. The hematological analysis in vivo was made considering a murine model of intra-articular injection into the left knee in male adult Wistar rats, at increasing concentrations of the collected wear particles dispersed in 0.9% NaCl. Non-significant differences in the inflammatory response to unworn CoCr-GO-HA surfaces and control (polystyrene) were obtained. The wear–corrosion of the CoCr-GO-HA disk increased the inflammatory response at both 72 and 96 h of material exposure compared to the unworn CoCr-GO-HA surfaces, although the differences were not statistically significant. The pro-inflammatory response of the macrophages was reduced on the worn surfaces of the CoCr modified and functionalized with graphene oxide (GO) and hyaluronic acid (HA), compared to the worn surfaces of the unmodified CoCr. The hematological analysis and tissue reactions after intra-articular injection did not reveal pathological damage, with average hematological values recorded, although slight reductions in creatinine and protein within non-pathological ranges were found. Some traces of biomaterial particles in the knee at the highest concentration of injected particles were only found but without inflammatory signs. The results show the potential benefits of using graphene in intra-articular prostheses, which could improve the quality of life for numerous patients.
Recent Advances in the Growth and Compositional Modelling of III–V Nanowire Heterostructures
Authors: Leshchenko Egor D. , Sibirev Nickolay V.
Published: November 2024

Nanowire heterostructures offer almost unlimited possibilities for the bandgap engineering and monolithic integration of III–V photonics with Si electronics. The growth and compositional modelling of III–V nanowire heterostructures provides new insight into the formation mechanisms and assists in the suppression of interfacial broadening and optimization of optical properties. Different models have been proposed in the past decade to calculate the interfacial profiles in axial nanowire heterostructures mainly grown by molecular beam epitaxy and metal–organic vapour phase epitaxy. Based on various assumptions, existing models have different sets of parameters and can yield varying results and conclusions. By focusing on deterministic models based on classical nucleation theory and kinetic growth theory of III–V ternary monolayers in nanowires, we summarize recent advancements in the modelling of axial heterostructures in III–V nanowires, describe and classify the existing models, and determine their applicability to predictive modelling and to the fitting of the available experimental data. In particular, we consider the coordinate-dependent generalizations of the equilibrium, nucleation-limited, kinetic, and regular growth models to make interfacial profiles across axial heterostructures in different III–V nanowires. We examine the factors influencing the interfacial abruptness, discuss the governing parameters, limitations, and modelling of particular material systems, and highlight the areas that require further research.
Bimetallic NiCo Nanoparticles Embedded in Organic Group Functionalized Mesoporous Silica for Efficient Hydrogen Production from Ammonia Borane Hydrolysis
Authors: Deka Juti Rani , Saikia Diganta , Lu Ning-Fang , Chen Chieh-Yu , Kao Hsien-Ming , Yang Yung-Chin
Published: November 2024

In this study, bimetallic NiCo nanoparticles (NPs) were encapsulated within the mesopores of carboxylic acid functionalized mesoporous silica (CMS) through the chemical reduction approach. Both NaBH4 and NH3BH3 were used as reducing agents to reduce the metal ions simultaneously. The resulting composite was used as a catalyst for hydrolysis of ammonia borane (NH3BH3, AB) to produce H2. The bimetallic NiCo NPs supported on carboxylic group functionalized mesoporous silica, referred to as NixCo100−x@CMS, exhibited significantly higher catalytic activity for AB hydrolysis compared to their monometallic counterparts. The remarkable activity of NixCo100−x@CMS could be ascribed to the synergistic contributions of Ni and Co, redox reaction during the hydrolysis, and the fine-tuned electronic structure. The catalytic performance of the NixCo100−x@CMS nanocatalyst was observed to be dependent on the composition of Ni and Co. Among all the compositions investigated, Ni40Co60@CMS demonstrated the highest catalytic activity, with a turn over frequency (TOF) of 18.95 molH2min−1molcatalyst−1 and H2 production rate of 8.0 L min−1g−1. The activity of Ni40Co60@CMS was approximately three times greater than that of Ni@CMS and about two times that of Co@CMS. The superior activity of Ni40Co60@CMS was attributed to its finely-tuned electronic structure, resulting from the electron transfer of Ni to Co. Furthermore, the nanocatalyst exhibited excellent durability, as the carboxylate group in the support provided a strong metal–support interaction, securely anchoring the NPs within the mesopores, preventing both agglomeration and leakage.
Convergence of Alcohol Consumption and Dietary Quality in US Adults Who Currently Drink Alcohol: An Analysis of Two Core Risk Factors of Liver Disease
Authors: Ting Peng-Sheng , Lin Wei-Ting , Liangpunsakul Suthat , Novack Madeline , Huang Chiung-Kuei , Lin Hui-Yi , Tseng Tung-Sung , Chen Po-Hung
Published: November 2024

Background/Objectives: Alcohol consumption and poor dietary habits are on the rise in the United States, posing significant challenges to public health due to their contribution to chronic diseases such as liver failure. While associations between alcohol consumption patterns and diet quality have been explored, the relationship between specific alcoholic beverage types and diet quality remains underexamined. This study aims to compare diet quality among consumers of different alcoholic beverage types. Methods: We conducted a cross-sectional analysis of 1917 current alcohol drinkers from the National Health and Nutrition Examination Survey (NHANES) who completed a 24 h dietary recall survey. Diet quality was assessed using the Healthy Eating Index (HEI), with higher scores indicating superior diet quality. Multivariable logistic regression models were employed to assess differences in HEI between consumers of various alcoholic beverage types, using wine-only drinkers as the reference group and controlling for demographic, socioeconomic, lifestyle, and metabolic syndrome variables. Results: Beer-only drinkers were more likely to have lower income, higher rates of cigarette smoking, and insufficient physical activity compared to other alcohol consumers. In the fully adjusted multivariable model, beer-only drinkers had an HEI score that was 3.12 points lower than wine-only drinkers. In contrast, liquor/cocktail-only and multiple-type drinkers had similar HEI scores to wine-only drinkers. Conclusions: Beer-only consumption is associated with poorer diet quality among alcohol drinkers. Targeted patient education and public health campaigns may be effective in addressing the combined impact of alcohol consumption and poor diet quality on chronic disease risk.