Search Results (4,007)

In the present study, a series of isoxazole derivatives were severally evaluated for their antifungal activity against the yeast Candida albicans and molds such as Aspergillus niger, Aspergillus flavus, and Fusarium oxysporum. The results demonstrate that the isoxazole derivatives exhibit considerable antifungal potential, particularly isoxazole-sulfonate ester 4b (Ar= 4-(Cl)C₆H₄, Ar′= 4-(CH₃)C₆H₄), which was found to be active with significant inhibition zones; the diameters of the C. albicans and F. oxysporum samples were measured at 17.00 ± 0.00 mm and 14.00 ± 0.00 mm, respectively. Furthermore, compounds 4a (Ar= 4-(CH₃)C₆H₄, Ar′= 4-(CH₃)C₆H₄), 4c (Ar: 4-(Cl)C₆H₄, Ar′: 4-(NO₂)C₆H₄) and 4d (Ar: 4-(Cl)C₆H₄, Ar′: 3-(Cl)-2-(OCH₃)C₆H₃) demonstrated MIC and MFC values of 20 µg/mL against C. albicans. In addition, the anti-hemolytic activity of these derivatives was evaluated. Compounds 4a, 4e (Ar: 4-(Cl)C₆H₄, Ar′: 3,4-(OCH₃)₂C₆H₃) and aroylisoxazole 3a (Ar: 4-(CH₃)C₆H₄) demonstrated a high degree of anti-hemolytic activity (>99%) at all concentrations evaluated (10, 15, and 20 mg/mL). Molecular docking and molecular dynamics studies over 200 ns revealed protein–ligand complexes to have high affinity and stability, which agrees with the experimental results. The compounds 4d, 4e, and 3a have shown significant interaction with the target proteins of C. albicans, A. flavus, and F. oxysporum, respectively. The results have revealed that the major interaction sites are hydrogen bonding, hydrophobic interactions, and the presence of a water molecule, especially with key residues like TYR_84, ASP_120, SER_90, and THR_89. The crystal structure of compound 4a was also obtained. Full article

Constructing efficient conductive networks in flexible polymer matrices remains a central challenge in electromagnetic interference (EMI) shielding material design. In this work, a ‘point-line’ hybrid filler system combining conductive carbon black (CB) and multi-walled carbon nanotubes (MWCNTs) was incorporated into a silicone rubber matrix to systematically engineer the conductive network architecture. By optimising the CB/MWCNT blending ratio, a composite with a tensile strength of 8.5 MPa, elongation at break of 180%, and EMI shielding effectiveness of 50 dB was achieved at a 1:1 weight ratio. Further surface modification of the hybrid fillers using five surfactants, including sodium dodecylbenzene sulfonate (SDBS), cetyltrimethylammonium bromide (CTAB), polyvinylpyrrolidone (PVP), nonylphenol ethoxylate (NPEO), and octylphenol ethoxylate (OPEO), was systematically investigated. OPEO modification was proved the most effective, improving EMI shielding performance to 58 dB while enhancing tensile strength by 11.8% and elongation at break by 50%. These results demonstrate that rational filler hybridisation combined with targeted surfactant modification offers a practical and scalable route to high-performance flexible EMI shielding composites. Full article

The hole injection layer (HIL) plays a critical role in achieving high efficiency and operational stability in organic light-emitting diodes (OLEDs). As a commonly used HIL, poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) is limited by its intrinsically low electrical conductivity and mismatched work function alignment with the hole transport layer (HTL), leading to inefficient hole injection and carrier imbalance. In this work, a mild citric acid (CA) treatment is used to simultaneously enhance the conductivity of PEDOT:PSS through the partial removal of insulating PSS and tune its work function for improved energy level alignment at the anode interface. This simultaneous optimization effectively enhances the hole transport capability, successfully matching the electron transport capability to realize highly improved charge carrier balance within the device. Consequently, Ir(ppy)₃-based phosphorescent OLEDs featuring the optimally treated PEDOT:PSS HIL deliver a maximum external quantum efficiency of 20.37%, representing a 21% improvement over devices using pristine PEDOT:PSS, along with a twofold extension in operational lifetime. This strategy demonstrates a simple and controllable approach to interfacial engineering, providing practical guidance for the development of high-performance and stable OLEDs. Full article

As an alternative to perfluorooctane sulfonate (PFOS), 6:2 fluorotelomer sulfonic acid (6:2 FTSA) has been increasingly produced and detected in aquatic environments, yet its toxicological effects in fish remain incompletely characterized. In this study, adult female zebrafish were exposed for 30 days to solvent control (CK), 50 μg/L PFOS (P50), 50 μg/L 6:2 FTSA (F50), and 500 μg/L 6:2 FTSA (F500), respectively. Histopathological analysis revealed that both compounds induced hepatic injury, with the most severe damage observed in the F500 group. Hepatic transcriptomic analysis identified 645, 191, and 85 differentially expressed genes (DEGs) in the P50, F50, and F500 groups versus CK, respectively. Functional enrichment analysis further demonstrated distinct toxic profiles: PFOS at 50 μg/L primarily disrupted pathways related to the cell cycle, DNA replication, and reproduction. In contrast, 50 μg/L 6:2 FTSA predominantly activated PPAR-mediated lipid metabolism pathways, consistent with a “metabolic toxicity” phenotype. Notably, at 500 μg/L, 6:2 FTSA induced the most severe injury accompanied by a distinct transcriptomic signature—characterized by fewer DEGs but a pronounced enrichment of endoplasmic reticulum stress pathways—suggestive of a shift from metabolic perturbation to overwhelming cellular stress. Biochemical analysis confirmed a significant increase in malondialdehyde (MDA) only in the F50 group, supporting oxidative stress-mediated metabolic toxicity. Collectively, these findings demonstrate that 6:2 FTSA is not a safe alternative to PFOS but exhibits a dose-dependent and multifaceted toxicological profile, with high-dose effects indicative of acute cellular stress. This study underscores the need for case-specific, dose-range inclusive risk assessment of emerging PFAS alternatives. Full article

This study aimed to clarify how molecular structure regulates the dissolution and transient gel-layer behavior of polyacrylamide-based dry-powder drag reducers for slickwater fracturing. In the Materials Studio 2020 software, molecular dynamics simulations were performed on five representative homopolymers, including: polyacrylamide (PAM), polyacrylic acid (PAA), poly(2-acrylamido-2-methylpropane sulfonic acid) (PAMPS), poly(N-vinylpyrrolidone) (PNVP), and poly [2-(acryloyloxy)ethyl]trimethylammonium chloride (PDAC). The results show that in pure water, PAA exhibits the strongest thermodynamic driving force with an interaction energy of −1005.5 kcal/mol and the lowest solvation free energy of −373.289 kcal/mol. Quantitative correlation analysis established that solvation energy and hydrogen bond density are primary predictors of macroscopic performance, yielding a correlation coefficient of R² > 0.94. Experiments confirm that optimized AM/AA (7:3) and AM/AMPS (5:5) anionic copolymers achieve stable viscosity within 120 ± 5 s and 160 ± 8 s, respectively, representing a 60% reduction in dissolution time compared to conventional industrial PAM homopolymers. The polarity, charge density, and chain flexibility of functional groups jointly regulate polymer dissolution behavior. Anionic groups significantly improve dissolution performance by enhancing intramolecular electrostatic repulsion and hydration. Full article

Pear paste is a traditional Chinese product valued for its lung-moistening and antitussive effects. This study systematically evaluated the quality attributes and in vitro antioxidant profiles of pear pastes prepared in 2023 from 11 cultivars harvested in Henan Province, China. Multivariate analysis showed that genotype was the primary determinant of final product quality, with PC1 explaining 84.1% of the variance. Total phenolic content (TPC) ranged from 1052.8 to 1997.6 mg/kg, and total flavonoid content (TFC) from 478.1 to 1747.9 mg/kg across cultivars. Four cultivars displayed distinct advantages: ‘Akizuki’ (pronounced Maillard browning), ‘Wanxiu’ (highest free amino acids, 29.82 mg/g), ‘Hongzaosu’ (highest TPC, 1997.6 mg/kg; TFC, 1747.9 mg/kg; 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging activity, 88.9 μmol TE/g), and ‘Huangguan’ (highest sensory score, 83.33; clarity, 87.65%). Antioxidant capacity was governed by a synergistic network of native phenolics, flavonoids, and Maillard reaction products, with the 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) and ferric reducing antioxidant power (FRAP) assays recommended for consistent evaluation. These findings highlight the critical role of cultivar selection in tailoring the color, flavor, antioxidant activity, and overall quality of pear paste. Full article

Achieving selective SO₂ capture at low pressures is pivotal and challenging for possible flue gas desulfurization and air pollution control. In this study, we synthesized a series of ionic covalent organic frameworks (iCOFs) with β-ketoenamine linkages and sulfonic acid groups using a solvothermal method. TpPa-SO₃H and TpBD-(SO₃H)₂ show a higher SO₂ uptake of 4.46 and 5.24 mmol g⁻¹ than TpPa-1 (4.24 mmol g⁻¹) at 1 bar and 298 K, respectively, due to the combination of the good SO₂ affinity of the polar sulfonic acid groups, higher pore volumes, and the good stability of β-ketoenamine COFs. TpBD-(SO₃H)₂ captured 2.83 mmol g⁻¹ of SO₂ at 0.1 bar and 298 K, which is 1.6 times higher than TpPa-1 (1.82 mmol g⁻¹) under the same conditions. Notably, the IAST SO₂/CO₂ selectivity of TpBD-(SO₃H)₂ and TpPa-1 are 61 and 51, respectively, reflecting the impact of the incorporated SO₃H groups’ higher affinity toward SO₂. Notably, the multicomponent gas mixture breakthrough experiments confirm that TpBD-(SO₃H)₂ displays longer breakthrough time than TpPa-1 (987 vs. 311 min g⁻¹). These β-ketoenamine iCOFs demonstrate nearly complete retention of crystallinity and porosity after exposure to dry or humid SO₂. This work demonstrates that iCOFs are promising adsorbents for SO₂ capture due to their high capacity, stability, and affinity for SO₂ at low pressure. Full article

Environmental contaminants pose threats to exposed organisms and negatively impact the nervous, cardiovascular, immune, and reproductive systems. Per- and polyfluoroalkyl substances (PFAS) are synthetic chemicals that are ubiquitous in the environment. Given that mixtures of environmental contaminants have the potential to exacerbate toxicity, we reviewed the current literature on pesticides, microplastics, or metal exposure in combination with PFAS on aquatic vertebrates and invertebrates. The objectives were to evaluate the toxicological effects of mixtures of the selected contaminants with PFAS on aquatic organisms to better understand biological responses in animals. Based on our review, data suggest that PFAS can modify the toxicity of co-occurring pollutants. For example, synergistic effects on toxicity include chlorpyrifos + perfluorohexanoic acid (PFHxA), which increased reactive oxygen species (ROS) and upregulated neurotoxicity-related genes in zebrafish, and perfluorooctanoic acid (PFOA) + atrazine, which increased the presence of malformations and oxidative stress. However, antagonistic interactions were also observed, for example, reduced herbicide toxicity in PFOA + 2,4-dichlorophenoxyacetic acid (2,4-D) mixtures. PFAS combined with microplastics often intensified oxidative stress and developmental or reproductive effects, though polyethylene microplastics attenuated perfluorooctane sulfonic acid (PFOS)-induced immunotoxicity in fish like seabass. Interactions with metals also varied, with copper and cadmium enhancing oxidative stress while mercury mixtures with PFAS showed antagonism, underscoring the complexity of mixture effects in real environments. A computational approach demonstrated that PFOS can engage in intermolecular interactions with pesticides, microplastic monomers, and metals, suggesting chemical-level effects that could modify toxicity or bioavailability. Future studies should focus on elucidating the mechanisms underlying these complex interactions, investigating effects at different trophic levels and in a broader range of species, and should consider environmentally relevant mixtures. Full article

The rapid translocation of pesticide and metal residues in the environment and their entry into the food chain pose a significant risk to human health. Given the high global consumption of honey, quality control emphasizes the need for continuous monitoring and risk assessment. To evaluate contamination levels in honey from northern Croatia, a region with intensive agricultural land use, 38 comb honey and 22 extracted honey samples were collected by purposive one-time sampling in June 2023. These samples were analyzed for 190 pesticides using liquid chromatography–tandem mass spectrometry (LC-MS/MS) and gas chromatography–tandem mass spectrometry (GC-MS/MS), and for 17 trace metal(loid)s using inductively coupled plasma mass spectrometry (ICP-MS). The highest detection frequencies were observed for fipronil-sulfone, trifloxystrobin, and coumaphos in comb honey, and for N-(2,4-dimethylphenyl)-formamide (DMF) and N-(2,4-dimethylphenyl)-N′-methylformamidine (DPMF) in extracted honey. Glyphosate was the only pesticide to exceed the European Union (EU) maximum residue level (MRL) of 0.05 mg/kg in three honey samples. Elemental analysis quantified most target metals, with aluminum (Al), copper (Cu), iron (Fe), manganese (Mn), nickel (Ni) and zinc (Zn) being the most abundant, while silver (Ag), arsenic (As), and selenium (Se) were not detected in this study. None of the samples contained lead (Pb) above the regulatory limit for honey established in the EU (0.1 mg/kg). To ensure food safety, further efforts are required to assess the health risks associated with exposure to these contaminants through consumption of the evaluated food. Full article

In this study, we evaluated various density functional theory (DFT) methods to obtain thermodynamic parameters, such as enthalpy and Gibbs free energy, and compared them with experimental values obtained from conductometric analysis. As a model system, we chose the heptakis(2,6-di-O-methyl)-β-cyclodextrin (DIMEB) complex with the recently synthesized fluorinated compound, butane-1,4-diyl bis(2,2,2-trifluoroethane-1-sulfonate) (BFS). The analysis was carried out in the temperature range of 293.15–313.15 K. A conformational search was performed to identify the most stable complexes. The final stage of optimization was conducted at the ωB97X-D4/6-31G(d,p) level of theory in the presence of water, modeled using the conductor-like polarizable continuum model (CPCM). The thermodynamic analysis indicates that almost all theoretical methods overestimate the enthalpy and Gibbs free energy. This also applies to Minnesota functionals, which are commonly recommended for thermochemistry studies. The best agreement with experimental results was obtained for the composite methods r²SCAN-3c and PBEh-3c, with the coefficient of determination (R² = 0.9972) indicating excellent correlation between r²SCAN-3c and experiment. Full article

Despite its rich bioactive composition, orange peel dust (OPD), a fine industrial by-product generated during citrus processing in the filter tea industry, has not received much attention as a valuable matrix. Using antioxidant activity (2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), and reducing power (RP)), α-amylase inhibitory activity, antimicrobial potential, and sugar composition as function-oriented indicators, this study aimed to compare four green extraction technologies: subcritical water extraction (SWE), pressurized ethanol extraction (PEE), ultrasound-assisted extraction (UAE), and sequential supercritical CO₂–UAE (Sc-CO₂–UAE) applied to OPD derived from Citrus sinensis L. Among thermally driven techniques, PEE at 220 °C had the highest radical-scavenging activity, while UAE showed the broadest antifungal activity against Fusarium spp. and Alternaria alternata, along with selective antibacterial activity against Bacillus cereus. Sequential Sc-CO₂ pretreatment at 300 bar followed by UAE resulted in the highest α-amylase inhibitory activity. Sugar analysis indicated that thermal conditions enhanced carbohydrate hydrolysis, while UAE and Sc-CO₂-UAE maintained structural sugars under mild conditions. All green extraction approaches outperformed conventional maceration. These findings validate OPD as a valuable industrial by-product suitable for sustainable valorization, supporting circular economy concepts in the citrus processing sector. Full article

The extensive production and use of per- and polyfluoroalkyl substances (PFAS) over recent decades have resulted in their pervasive distribution in environmental compartments worldwide. PFAS concentrations in soil and biota near fluorochemical manufacturing facilities tend to be typically higher near hotspots, which suggests that the consumption of home-produced foods near such hotspots most likely results in higher human exposure. One prominent European hotspot is located near the 3M fluorochemical production facility in Zwijndrecht (Belgium), where the relative contributions of different exposure pathways remain insufficiently characterised. This study therefore aimed to assess the PFAS concentrations and compositional profiles in serum, dwellings and gardens of teenagers residing near this hotspot. Serum samples from teenagers, along with multiple environmental matrices (i.e., soil, compost, vegetables/fruits/nuts, chicken eggs, rainwater and indoor house dust) were analysed for 21 selected PFAS. Additionally, potential determinants of PFAS occurrence and distribution across matrices were investigated using detailed questionnaire data. We found perfluorooctane sulfonic acid (PFOS) to be the predominant compound in both soil and serum, while perfluorobutanoic acid (PFBA) was most dominant in rainwater, compost, house dust and pods. Perfluorobutane sulfonic acid (PFBS) was most abundant in fruits and chicken eggs, while perfluorododecanoic acid (PFDoDA) was predominant in rooting vegetables and nuts. N-methylperfluorooctane sulfonamidoacetic acid (MePFOSAA) was the dominant compound in fruiting, stem, and leafy vegetables. These results indicate differences in accumulation pathways among the different media and/or differences in affinities of different PFAS in the matrices. Additionally, several environmental and behavioural factors were identified as determinants for PFAS in soil, compost, tree fruits, fruiting vegetables, chicken eggs and house dust, providing insight into potential drivers of exposure variability. The most important factors were related to the soil characteristics, the composting of grass and weeds, the chicken feed (i.e., bread, commercial feed), the type and frequency of ventilation and the frequency of cleaning. Full article

A sustainable polymer-based filtration control system was developed for high-temperature, high-density water-based drilling fluids. The system’s rheological stability, filtration performance, and filter cake properties were evaluated under varying conditions of temperature, salinity, and density. The drilling fluid density ranged from 1.80 to 2.20 g/cm³, the temperature from 25 to 150 °C, and the NaCl mass fraction w(NaCl) = 5–20%. The results indicated that increasing fluid density resulted in a progressive increase in apparent and plastic viscosities (from 42.6/28.4 mPa·s to 65.1/47.9 mPa·s), while the yield point remained relatively stable (14.2–17.2 Pa), suggesting that high solid loading enhanced viscous dissipation without inducing structural stiffening. Filtration loss increased moderately with temperature (6.8–12.3 mL at 25–150 °C) and salinity (6.8–10.7 mL at w(NaCl) = 5–20%), whereas it decreased significantly with increasing density (13.1–9.4 mL at 1.80–2.20 g/cm³), indicating a density-dominated filtration regime. At 120 °C, w(NaCl) = 12%, and 2.00 g/cm³, the developed system achieved a low filtration loss of 8.4 mL, outperforming three representative conventional filtration-control systems, including starch-based, sulfonated asphalt-based, and polymer-based technologies. Filter cake analysis revealed that increasing density facilitated the packing of multi-scale solids, reducing filter cake thickness from 1.62 mm to 0.98 mm and permeability from 1.34 × 10⁻¹⁵–4.05 × 10⁻¹⁶ m², while significantly improving resistance to erosion and compression. These findings demonstrate that the combination of interfacial stabilization and filter cake densification offers a robust and controllable filtration solution for high-temperature, high-density drilling environments, presenting a promising approach for drilling fluid systems in challenging conditions. Full article

Per- and polyfluoroalkyl substances (PFASs) include thousands of fluorinated organic compounds of anthropogenic origin. Their extensive use, combined with their high stability, has led to the widespread contamination of water and soil resources. Here, single-step foam fractionation enhanced soil washing was carried out for the remediation of PFAS-contaminated soil. Concentrations of target Perfluoroalkyl Carboxylic Acids (PFCAs) and Perfluoroalkane Sulfonic Acids (PFSAs) were monitored in foam and leachate along the duration of the treatment. Among PFCAs, only long-chain compounds peaked in foam at the beginning of the treatment. This was consistent with the increase in the sorption affinity to the air–water interface with chain length. The same behavior was observed also in PFSAs by comparing PFHXs, PFHpS and PFOS. The fraction of PFCAs still in the leachate after 40 min of treatment was found to decrease with chain length, with PFSAs showing a similar trend. PFAS removal significantly increased with soil particle size, ranging from 48.2 ± 3.2% (fraction < 0.063 µm) to 64.1 ± 1.9% (fraction > 2 mm). Final mass balance analyses detail PFAS distribution among soil, leachate, and foam, providing valuable information for the additional treatment required to destroy the PFAS load extracted from the contaminated soil. Full article

Controlling the microstructure of electroless nickel coatings is crucial for optimizing the interfacial properties of carbon fibers. However, a systematic understanding of how dispersants can effectively leverage the refining effect of nanoparticles in composite plating systems remains lacking. This paper proposes the use of a composite dispersant, comprising polyethylene glycol (PEG) and sodium methylene bis-naphthalene sulfonate (NNO) at a 1:1 mass ratio, for nano-Al₂O₃ to achieve microstructure refinement of nickel coatings on carbon fiber surfaces. The results demonstrate that the composite dispersant modifies the surface state and dispersion stability of Al₂O₃ particles through synergistic adsorption, thereby regulating the nucleation and growth behavior of the Ni-P alloy. At an optimal composite dispersant concentration of 3 g/L, the coating exhibits the most compact structure, with Ni-P particle size refined to approximately 181 nm. The coating consists of two phases: crystalline Ni₃P and amorphous Ni-P. The dual adsorption effect of the dispersant—inhibiting Al₂O₃ agglomeration while improving the surface wettability of carbon fibers—is key to enhancing the refinement efficiency. Conversely, excessive dispersant addition leads to deteriorated coating quality. This study provides experimental evidence for understanding the multiphase interfacial interaction mechanism involving organic additives, nanoparticles, and metal deposition, and offers a novel strategy for controlling the surface functionalization of carbon fibers. Full article