Search Results (545)

A new bicyclic polyketide, amesilide (1), along with the previously reported metabolites, chamisides A (2), B (3), and E (4), chaetoconvosins B (5) and C (6), and chaetochromins A (7) and B (8), were isolated from the marine fungus Amesia nigricolor MUT6601. The structures of the compounds were determined by extensive spectrometric (HRMS) and spectroscopic (1D and 2D NMR) analyses, as well as specific rotation. Absolute configurations of the stereogenic centers of amesilide (1) were determined by a comparison of its experimental circular dichroism (CD) spectrum with its time-dependent density functional theory (TD-DFT) electronic circular dichroism (ECD) spectra. Among them, chaetochromins A (7) and B (8) showed strong antibacterial activity against Staphylococcus aureus S25 (MBC values of 12.50 µM and MIC values of 6.25 µM) and a moderate cytotoxicity against monocytes (THP-1) and peripheral blood cells (PBMC) (IC₅₀ values of 33.65–40.01 µM). Full article

Graphene quantum dots (GQDs) obtained by microwave-induced pyrolysis of glutamic acid and triethylenetetramine (trien) are fairly stable, emissive, water-soluble, and positively charged nano-systems able to interact with negatively charged meso-tetrakis(4-sulfonatophenyl) porphyrin (TPPS₄). The stoichiometric control during the preparation affords a supramolecular adduct, GQDs@TPPS₄, that exhibits a double fluorescence emission from both the GQDs and the TPPS₄ fluorophores. These supramolecular aggregates have an overall negative charge that is responsible for the condensation of cations in the nearby aqueous layer, and a three-fold acceleration of the metalation rates of Cu²⁺ ions has been observed with respect to the parent porphyrin. Addition of various metal ions leads to some changes in the UV/Vis spectra and has a different impact on the fluorescence emission of GQDs and TPPS₄. The quenching efficiency of the TPPS₄ emission follows the order Cu²⁺ > Hg²⁺ > Cd²⁺ > Pb²⁺ ~ Zn²⁺ ~ Co²⁺ ~ Ni²⁺ > Mn²⁺ ~ Cr³⁺ >> Mg²⁺ ~ Ca²⁺ ~ Ba²⁺, and it has been related to literature data and to the sitting-atop mechanism that large transition metal ions (e.g., Hg²⁺ and Cd²⁺) exhibit in their interaction with the macrocyclic nitrogen atoms of the porphyrin, inducing distortion and accelerating the insertion of smaller metal ions, such as Zn²⁺. For the most relevant metal ions, emission quenching of the porphyrin evidences a linear behavior in the micromolar range, with the emission of the GQDs being moderately affected through a filter effect. Deliberate pollution of the samples with Zn²⁺ reveals the ability of the GQDs@TPPS₄ adduct to detect sensitively Cu²⁺, Hg^2+, and Cd²⁺ ions. Full article

This study explores the optical properties of a close-packed monolayer composed of core/shell-alloyed CdSeS/ZnS quantum dots (QDs) of two different sizes and compositions. The monolayers were self-assembled in a stacked configuration at the water/air interface using Langmuir–Blodgett (LB) techniques. Under continuous 532 nm laser illumination on the red absorption edge of the blue-emitting smaller QDs (QD450), the red-emitting larger QDs (QD645) exhibited oscillatory temporal dynamics in their photoluminescence (PL), characterized by a pronounced blueshift in the emission peak wavelength and an abrupt decrease in peak intensity. Conversely, excitation by a 405 nm laser on the blue absorption edge induced a drastic redshift in the emission wavelength over time. These significant shifts in emission spectra are attributed to photon- and anisotropic-strain-assisted interlayer atom transfer. The findings provide new insights into strain-driven atomic rearrangements and their impact on the photophysical behavior of QD systems. Full article

The EGCG/PPN composite, prepared by combining pea protein nanofibrils (PPNs) with epigallocatechin gallate (EGCG), could be used as a multifunctional nanocarrier. Compared to pea protein isolate (PPI), EGCG/PPN composites exhibited remarkably higher turbidity and zeta potential, along with similar UV spectra. Intrinsic fluorescence spectroscopy, ThT fluorescence spectroscopy, and surface hydrophobicity analysis suggested that the interactions between EGCG and PPN were primarily driven by hydrophobic forces. UV spectra indicated that the microenvironment of amino acid residues in the tertiary structure of the protein changes upon complexation, and circular dichroism (CD) revealed that the incorporation of EGCG increases the β-sheet content in the protein’s secondary structure. Analyses of DPPH and ABTS radical scavenging activity, as well as reducing power, demonstrated that the synergistic effect between EGCG and PPN did not hinder the inherent antioxidant properties of EGCG but rather enhanced them significantly. Transmission electron microscopy (TEM) images showed that the addition of EGCG reconstructed the fibril morphology, thereby affecting the properties of PPNs. Overall, the composite fabricated through the interaction between PPN and EGCG shows great potential as a nanocarrier in the processing of functional foods. Full article

Rationally designing and synthesizing chemosensors capable of simultaneously detecting both anions and cations via water content modulation is challenging. In this study, we synthesized and characterized a novel triazine calixarene derivative-based iodide and copper ion-selective fluorescent “turn-off” sensor. This dual-channeled fluorescent probe is able to recognize Cu²⁺ and I⁻ ions simultaneously in aqueous systems. The fluorescent sensor s4 was synthesized by displacement reaction of acridine with 1, 3-bis (dichloro-mono-triazinoxy) benzene in acetonitrile. Mass spectrometry (MS), UV-vis, and fluorescence spectra were acquired to characterize the fluorescence response of s4 to different cations and anions, while infrared (IR) spectroscopy and isothermal titration calorimetry (ITC) were employed to study the underlying selectivity mechanism of s4 to Cu²⁺ and I⁻. In detail, s4 displayed extremely high sensitivity to Cu²⁺ with over 80% fluorescence decrement caused by the paramagnetic nature of Cu²⁺ in the aqueous media. The reversible fluorescence response to Cu²⁺ and the responses to Cu²⁺ in the solution of other potential interferent cations, such as Li⁺, Na⁺, K⁺, Ca²⁺, Cd²⁺, Zn²⁺, Sr²⁺, Ni²⁺, Co²⁺ were also investigated. Probe s4 also exhibited very good fluorescence selectivity to iodide ions under various anion (F⁻, Cl⁻, Br⁻, NO₃⁻, HSO₄⁻, ClO₄⁻, PF₆⁻, AcO⁻, H₂PO₄⁻) interferences. In addition to the fluorescent response to I⁻, s4 showed a highly selective naked-eye-detectable color change from colorless to yellow with the other tested anions. Full article

Soil heavy metal pollution threatens agricultural safety and human health, with Cd exceeding standards being the most common problem in contaminated farmland. The development of hyperspectral remote sensing technology has provided a novel methodology of quickly and non-destructively monitoring heavy metal contamination in soil. This study aims to explore the potential of an interpretable Stacking ensemble learning model for the estimation of soil Cd contamination in farmland hyperspectral data. We assume that this method can improve the modeling accuracy. We chose Zhangjiagang City, Jiangsu Province, China, as the study area. We gathered soil samples from wheat fields and analyzed soil spectral data and Cd level in the lab. First, we pre-processed the spectra utilizing fractional-order derivative (FOD) and standard normal variate (SNV) transforms to highlight the spectral features. Second, we applied the competitive adaptive reweighted sampling (CARS) feature selection algorithm to identify the significant wavelengths correlated with soil Cd content. Then, we constructed and compared the estimation accuracy of multiple machine learning models and a Stacking ensemble learning method and utilized the Optuna method for hyperparameter optimization. Ultimately, the SHAP method was used to shed light on the model’s decision-making process. The results show that (1) FOD can further highlight the spectral features, thereby strengthening the correlation between soil Cd content and wavelength; (2) the CARS algorithm extracted 3.4–6.8% of the feature wavelengths from the full spectrum, and most of them were the wavelengths with high correlation with soil Cd; (3) the optimal estimation precision was achieved using the FOD1.5-SNV spectral pre-processing combined with the Stacking model (R² = 0.77, RMSE = 0.05 mg/kg, RPD = 2.07), and the model effectively quantitatively estimated soil Cd contamination; and (4) SHAP further revealed the contribution of each base model and characteristic wavelengths in the Stacking modeling process. This research confirms the advantages of the interpretable Stacking model in hyperspectral estimation of Cd contamination in farmland wheat soil. Furthermore, it offers a foundational reference for the future implementation of quantitative and non-destructive regional monitoring of heavy metal contamination in farmland soil. Full article

We report on the synthesis and characterization of a novel fluorenyl-methoxycarbonyl (Fmoc)-containing thioxo-triazole-bearing dipeptide 5, evaluated for potential therapeutic applications. The compound was tested for its antioxidant and antimicrobial properties, demonstrating significant effects in scavenging reactive oxygen species (ROS) and inhibiting microbial growth, particularly when combined with plant extracts from an endemic Peonia species from the Caucasus. Circular dichroism (CD) binding studies with bovine serum albumin (BSA) and calf thymus DNA revealed important interactions, suggesting the dipeptide’s potential in biomedically relevant conditions that involve DNA modulation. Molecular docking and CD spectra deconvolution provided additional insights into the binding mechanisms and structural characteristics of the formed complexes with the biomolecular targets. The Fmoc group enhances the dipeptide’s lipophilicity, which may facilitate its interaction with cellular membranes, supporting efficient drug delivery. A computational evaluation at the ωB97XD/aug-cc-pVDZ level of theory was carried out, confirming the experimental results and revealing a powerful potential of the peptide as an antioxidant, through FMOs, MEP analysis, and antioxidant mechanism assessments. Together, these findings suggest that this dipeptide could be valuable as an antimicrobial and antioxidant agent, with potential applications in pathologies involving oxidative stress, DNA modulation, and microbial infections. Full article

Introducing small-sized metal nanoparticles directly into biopolymers susceptible to thermal and chemical stimulations remains a significant challenge. Recently, we showed a novel approach to fabricating gold nanoparticles through pulsed laser ablation in liquid (PLAL) using a microchip laser (MCL). Despite its lower pulse energy compared to conventional lasers, this technique demonstrates high ablation efficiency, offering the potential to produce composites without compromising the distinctive structure of biopolymers. As a proof of concept, we successfully generated gelatin-stabilized gold nanoparticles with a smaller size (average diameter of approximately 4 nm), while preserving the unchanged circular dichroism (CD) spectra, indicating the retention of gelatin’s unique structure. Extending this technique to the preparation of type I collagen-stabilized gold nanoparticles yielded non-aggregated nanoparticles, although challenges in yield still persist. These results highlight the potential of the microchip laser ablation technique for producing metal nanoparticles within a vulnerable matrix. Full article

Almond (Prunus dulcis) is a tree nut with high nutritional value that is widely cultivated and consumed globally. Prudu6, an 11S globulin, is one of the main allergens in almond, which can trigger a series of severe allergic reactions. To our knowledge, its correlation with Glym6, another 11S globulin, in terms of allergenicity has not yet been studied. In this study, natural Prudu6 was obtained by the optimized column chromatography method. Its structure was studied by the CD spectra, ultraviolet spectra and bioinformatics method. Then, WB and ELISA were performed to analyze the cross-reactivity. Prudu6 of high purity (>85%) was obtained by one-step chromatography. Strong cross-reactivity was found between Prudu6 and Glym6, which were also the main actors in the cross-reactivity between almond and soybean. For IgE in sera from almond-allergic patients, Glym6 demonstrated considerable affinity compared with Prudu6, while Prudu6 could hardly inhibit Glym6 in the soybean group. Three groups of epitope structures were found to be common in both proteins. These similar epitopes were regarded as the core structures causing the cross-reactivity between Prudu6 and Glym6. Full article

The quality of rice is closely related to its planting mode. The rice produced in rice–crab co-cultivation fields often enjoy higher prices and consumption enthusiasm than traditional rice due to the use of fewer chemical inputs, making it a key target of commercial fraud. In this study, multi-element, stable isotope, metabolite analysis techniques were synergistically applied with chemometric methods to distinguish between crab-field rice and common rice. Seven elements (Se, Rb, Cu, Cd, Ag, V, and Zn), two stable isotopes (δ¹⁵N and δ¹³C), and nine metabolites were identified as the most important discriminant variables. The discriminant analysis model based on seven elements and two stable isotopes, or based on nine metabolites, can completely distinguish between crab-field rice and conventional rice. The isotope, elemental, and metabolic fingerprint spectra selected in this study provide effective support for the authenticity identification of crab-field rice. Full article

Background/Objectives: Rivaroxaban, an oral anticoagulant, shows poor aqueous solubility, posing significant challenges to its bioavailability and therapeutic efficiency. The present study investigates the improvement of rivaroxaban’s solubility through the formation of different inclusion complexes with three cyclodextrin derivatives, such as β-cyclodextrin (β-CD), methyl-β-cyclodextrin (Me-β-CD), and hydroxypropyl-β-cyclodextrin (HP-β-CD) prepared by lyophilization in order to stabilize the complexes and improve dissolution characteristics of rivaroxaban. Methods: The physicochemical properties of the individual compounds and the three lyophilized complexes were analysed using Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray diffraction (XRD), and thermogravimetric analysis (TGA). Results: FTIR spectra confirmed the formation of non-covalent interactions between rivaroxaban and the cyclodextrins, suggesting successful encapsulation into cyclodextrin cavity. SEM images revealed a significant morphological transformation from the crystalline structure of pure rivaroxaban and cyclodextrins morphologies to a more porous and amorphous matrix in all lyophilized complexes. XRD patterns indicated a noticeable reduction in drug crystallinity, supporting enhanced potential of the drug solubility. TGA analysis demonstrated improved thermal stability in the inclusion complexes compared to the individual drug and cyclodextrins. Pharmacotechnical evaluation revealed that the obtained formulations (by comparison with physical mixtures formulations) possessed favorable bulk and tapped density values, suitable compressibility index, and good flow properties, making all suitable for direct compression into solid dosage forms. Conclusions: The improved cyclodextrins formulation characteristics, combined with enhanced dissolution profiles of rivaroxaban comparable to commercial Xarelto^® 10 mg, highlight the potential of both cyclodextrin inclusion and lyophilization technique as synergistic strategies for enhancing the solubility and drug release of rivaroxaban. Full article

Spinel ferrites have emerged as fascinating materials, not just for their diverse functionalities, but for the dynamic structural transformations they undergo under varying conditions. These phase transitions, often subtle yet deeply influential, play a pivotal role in tuning their electronic, magnetic, and vibrational properties. At the heart of this complexity lies the versatile arrangement of divalent and trivalent cations between the tetrahedral (A) and octahedral (B) sites, giving rise to a rich spectrum of magnetic interactions, charge dynamics, and lattice responses. This intricate cation interplay makes spinel ferrites a playground for exploring structure–property relationships in advanced functional materials. In this study, we investigated the structural, vibrational, and magnetic properties of Cd ferrite using advanced hybrid functionals (B3LYP, HSE06, and PBE0). Our calculations reveal that the normal spinel phase is the most stable configuration, with minimal energy differences between spin arrangements (~0.005–0.008 eV) and slightly larger differences when including zero-point energy (~0.023 eV). All the investigated structures exhibit a semiconducting nature, with band gaps varying depending on the spin arrangements. The IR and Raman spectra highlight the influence of spin ordering on vibrational modes. The simulations of the Raman spectra demonstrate that both the frequencies and intensities of the Raman peaks strongly depend on the magnetic ordering. The present theoretical study offers a consistent framework for assigning vibrational modes, which may help resolve ambiguities and contribute to a deeper understanding of the vibrational properties of Cd ferrite. These findings provide a robust foundation for further experimental and computational exploration of this material. Full article

Synthesis and characterization of undoped and samarium-doped CuO–SnO₂:F thin films using the spray pyrolysis technique are presented. The effect of the samarium doping level on the physical properties of these films was thoroughly analyzed. X-ray diffraction patterns proved the successful synthesis of pure CuO–SnO₂:F thin films, free from detectable impurities. The smallest crystallite size was observed in 6% Sm-doped CuO–SnO₂:F thin films. The 6% Sm-doped CuO–SnO₂films demonstrated an increasedsurface area of 40.6 m²/g, highlighting improved textural properties, which was further validated by XPS analysis.The bandgap energy was found to increase from 1.90 eV for undoped CuO–SnO₂:F to 2.52 eV for 4% Sm-doped CuO–SnO₂:F, before decreasing to 2.03 eV for 6% Sm-doped CuO–SnO2:F thin films. Photoluminescence spectra revealed various emission peaks, suggesting a quenching effect. A numerical simulation of a new solar cell based on FTO/ZnO/Sm–CuO–SnO₂:F/X/Mo was carried out using Silvaco Atlas software, where X represented the absorber layer CIGS, CdTe, and CZTS. The results showed that the solar cell with CIGS as the absorber layer achieved the highest efficiency of 15.98. Additionally, the thin films demonstrated strong photocatalytic performance, with 6% Sm-doped CuO–SnO₂:F showing 86% degradation of ampicillin after two hours. This comprehensive investigation provided valuable insights into the synthesis, properties, and potential applications of Sm-doped CuO–SnO₂ thin films, particularly for solar energy and pharmaceutical applications. Full article

In this study, CdWO₄/CdMoO₄ powders’ heterostructures were synthesized using the microwave-assisted hydrothermal method, characterized, and evaluated for their photocatalytic properties. The samples were analyzed using X-ray diffraction (XRD), Raman and ultraviolet-visible (UV-Vis) spectroscopy, field-emission scanning electron microscopy (FESEM), and photoluminescence (PL). The photocatalytic performance was assessed using methylene blue as a model pollutant. XRD patterns and Raman spectra confirmed the formation of heterostructures containing the Wolframite phase of CdWO₄ and the Scheelite phase of CdMoO₄. FESEM micrographs revealed that the CdWO₄ phase exhibits a plate-like morphology, while the CdMoO₄ phase consists of irregular nanoparticles. Photocatalytic tests demonstrated that the 20Mo sample exhibited the best performance, degrading 96% of the dye after 2 h of reaction. The findings of this study indicate that CdWO₄/CdMoO₄ heterostructures hold significant potential for photocatalytic applications in the degradation of cationic dyes. Full article

Fluorescent carbon dots are nontoxic nanoparticles composed of carbon, exhibiting advantageous properties for applications in bioimaging and functional materials. We present a methodology for synthesizing fluorescent nitrogen-doped carbon dots (N-CDs) using starch, a biopolymer, and urea as the sources of nitrogen, via the microwave-assisted hydrothermal method. Furthermore, the dependence of the fluorescence spectra and fluorescence quantum yield of N-CDs on the initial concentration of urea in the reactant solution was examined, thereby providing a comprehensive understanding of the influence of nitrogen doping on the CDs. The fluorescence of N-CDs was tunable by varying the excitation wavelength. Stronger fluorescence intensity was observed for a moist phosphate salt/N-CD composite, in contrast to the weaker fluorescence exhibited by a dried one. Fluorescence lifetime measurements revealed that the change in fluorescence intensity can be attributed to the suppression of the non-radiative deactivation process. This observation highlights the critical importance of the interaction between water molecules and surface functional groups in controlling the photophysics of the excited state of N-CDs. Full article