Search Results (60,832)

Bioactive compounds (BCs) are naturally occurring molecules found in plants, fungi, and microorganisms that can provide health benefits beyond nutrition. However, in order to administer them, they must be extracted from these organisms. This study reviews the extraction of anti-inflammatory bioactive compounds using deep eutectic systems (DESs). It was found that DES extraction media can be categorized as either choline chloride-based or natural product-based (e.g., proline, betaine, and lactic acid). Results indicate that extraction yields depended on many factors such as extraction method and DES composition, with values ranging from 0.02 to 200 mg/g. For example, curcumin extraction using ChCl–propylene glycol (1:2), for example, reached 23.1 mg/g, whereas rutin extraction using ChCl–levulinic acid (1:2) achieved 200 mg/g. Regarding this, most of the eutectic mixtures used are choline chloride (ChCl)-based combined with sugars, polyalcohols, organic acids, or even water. Nonpolar DESs combining betaine, L-proline, amino acids, sugars, and organic acids have also been used for the extraction of BCs with anti-inflammatory potential. Although the use of DES offers significant advantages for extraction processes, certain limitations still need to be overcome. This review highlights the comparative advantages of DESs in terms of extraction efficiency and environmental sustainability, offering practical insights for selecting optimal systems to extract anti-inflammatory bioactive compounds. Full article

We previously developed SA-conf, a method designed to quantify backbone structural variability in protein targets. This approach is based on the HMM-SA structural alphabet, which enables efficient and rapid comparison of local backbone conformations across multiple structures of a given target. In this study, SA-conf (version for python2.7) was applied to a dataset of 130 crystallographic chains of Bcl-xL, a protein involved in promoting cell survival. SA-conf quantified and mapped backbone structural variability, revealing the protein’s capacity for conformational rearrangement. Our results showed that while most mutations had minimal impact on backbone conformation, some were associated with long-range structural effects. By jointly analyzing residue flexibility and backbone rearrangements across apo and holo structures, SA-conf identified key regions where the backbone undergoes structural adjustments upon ligand binding. Notably, the $\alpha 2$–$\alpha 3$ region was shown to be a hotspot of structural plasticity, exhibiting ligand-specific conformational signatures. Furthermore, SA-conf enabled the construction of a structural map of the binding site, distinguishing a conserved anchoring core from flexible peripheral regions that contribute to ligand specificity. Overall, this study highlights SA-conf’s capacity to detect conformational changes in protein backbones upon ligand binding and to uncover structural determinants of selective ligand recognition. Full article

Bioactive phenolic compounds released in the digestive tract have the potential to mitigate various diseases. However, they can be affected by dietary fibers. Our aim was to study the influence of β-glucan (dietary fiber) on the antiradical activity of phenolic compounds from chokeberry and its inhibition of α-amylase and α-glucosidase after digestion. These beneficial activities, helpful in many health issues connected to the digestive tract, depend on the constituents of food, such as dietary fibers, that surround these compounds and are not completely elucidated. Simulated digestion of chokeberry with or without the presence of β-glucan was conducted in vitro. The released phenolic compounds (RP-HPLC method), the antiradical activity (DPPH method), and the inhibition of α-amylase and α-glucosidase were determined after digestion. Chokeberry after gastric and intestinal digestion showed antiradical activity, and after intestinal digestion, it inhibited α-amylase and α-glucosidase. B-glucan decreased the amount of total phenolic compounds released (1800 to 1761 mg kg⁻¹ fw) and bioaccessibility (60 to 59%) in the stomach (p < 0.05) and small intestine (1738 to 1637 mg kg⁻¹ fw, 58 to 55%) (p < 0.05), decreased the antiradical activity, and weakened the enzyme inhibition. Principal component analysis clustered the released phenolic compounds and beneficial effects according to digestion with or without added β-glucan, confirming the influence of β-glucan on beneficial effects. Chokeberry polyphenols kept their beneficial effects in the stomach and small intestine in the presence of dietary fiber, which allows us to suggest that they show bioactivities even in the presence of other food constituents. Full article

This study presents the results of a study of the synthesis and properties of 2-hydroxy-β-cyclodextrin functionalized by silver nanoparticles and its loading with a bioactive component. As a reducing agent and stabilizer, 2-Hydroxy-β-cyclodextrin (2gβCD) was used in the production of silver nanoparticles. The use of 2gβCD-AgNPs in loading molecules of the plant alkaloid lupinine (Lup) and its acetyl derivative (Lac) with bactericidal properties were studied. The formation of Lup-2gβCD-AgNPs and Lac-2gβCD-AgNPs was confirmed by UV spectroscopy and X-ray diffraction spectroscopy (XRD). Transmission electron microscopy (TEM) showed that the synthesized AgNPs had a spherical shape. ¹H-, ¹³C-NMR nuclear magnetic resonance spectroscopy and Fourier transform infrared spectroscopy (FT-IR) confirmed the reduction and encapsulation of AgNPs by 2gβCD. Thermographic data show that the obtained Lup and its derivative inclusion complexes reduced energy barriers. This makes them promising components for thermosensitive functional materials. Encapsulated complexes of Lup and its acetate inclusion with silver nanoparticles demonstrated significantly (p < 0.05) higher antibacterial, cytotoxic, and moderately pronounced analgesic activity. Full article

In this study, non-isothermal pyrolysis of a mixture of disposable surgical face masks (FMs) and nitrile gloves (NGs) was conducted, using a heating rate of 100 °C/min, N₂ flowrate of 100 mL/min, and temperatures between 500 and 800 °C. Condensable product yield peaked at 600 °C (76.9 wt.%), with gas yields rising to 31.0 wt.%, at 800 °C. GC-MS of the condensable product confirmed the presence of aliphatic compounds (>90%), while hydrogen, methane, and ethylene dominated the gas composition. At 600 °C, gasoline (C₄ to C₁₂)-, diesel (C₁₃ to C₂₀)-, motor oil (C₂₁ to C₃₅)-, and heavy hydrocarbon (C₃₅₊)-range compounds accounted for 23.7, 46.7, 12.5, and 17.1%, of the condensable product, respectively. Using model-free methods, the average activation energy and pre-exponential factor were found to be 309.7 ± 2.4 kJ/mol and 2.5 ± 3.4 × 10²⁵ s⁻¹, respectively, while a 2-dimensional diffusion mechanism was determined. Scale-up runs confirmed high yields of condensable product (60–70%), with comparable composition to that obtained from lab-scale tests. The pyrolysis oil exceeds acceptable oxygen, nitrogen, chlorine, and fluorine levels for industrial steam crackers—needing pre-treatment—while other contaminants like sulphur and metals could be managed through mild blending. In summary, this work offers a sustainable approach to address the environmental concerns surrounding disposable FMs and NGs. Full article

Plants are a valuable source of bioactive compounds with therapeutic potential. Antibacterials of natural origin represent a promising and sustainable alternative in the fight against bacterial infections. In addition to being effective against bacterial growth, these natural agents may have lower toxicity and fewer side effects, which reinforces their value in the development of new therapeutic strategies. This study reports on the antibacterial effect of eugenol (EUG) and biogenic silver nanoparticles (bioAgNPs) synthesized using the aqueous extract of Trichilia catigua A. Juss. bark, alone or in combination, against planktonic and sessile cells of multidrug-resistant Staphylococcus pseudintermedius, one of the main opportunistic pathogens in dogs. EUG and bioAgNPs showed a dose- and time-dependent bactericidal effect on planktonic cells, interfering with cell membrane integrity. The interaction between EUG and bioAgNPs was classified as synergistic or indifferent for planktonic cells. Except for one isolate, the combination exhibited a synergistic effect for biofilms previously formed on abiotic surfaces for 24 h. Both bioactive compounds promoted morphological and ultrastructural changes in S. pseudintermedius biofilms. All concentrations of EUG and bioAgNPs in synergistic or indifferent combinations showed reduced toxicity to mammalian cells. These findings suggest that the EUG and bioAgNP combination could be a promising strategy for controlling S. pseudintermedius infections. Full article

This study used NMR-based metabolomics to investigate the mode of action (MoA) of 6-hydroxydopamine (6-OHDA) toxicity in the SH-SY5Y neuroblastoma cell model. 6-OHDA, a structural analogue of dopamine, has been used to create a Parkinson’s disease model since 1968. Its selective uptake via catecholaminergic transporters leads to intracellular oxidative stress and mitochondrial dysfunction. SH-SY5Y cells were treated with 6-OHDA at its IC₅₀ concentration of 60 μM, and samples of treated and untreated groups were collected after 24 h. The endo metabolome was extracted using a methanol–water mixture, while the exo metabolome was represented by the culture media. Further, endo- and exo metabolomes of treated and untreated cells were analysed for metabolic changes. Our results demonstrated significantly high levels of glutathione, acetate, propionate, and NAD⁺, which are oxidative stress markers, enhanced due to ROS production in the system. In addition, alteration of myoinositol, taurine, and o-phosphocholine could be due to oxidative stress-induced membrane potential disturbance. Mitochondrial complex I inhibition causes electron transport chain (ETC) dysfunction. Changes in key metabolites of glycolysis and energy metabolism, such as glucose, pyruvate, lactate, creatine, creatine phosphate, glycine, and methionine, respectively, demonstrated ETC dysfunction. We also identified changes in amino acids such as glutamine, glutamate, and proline, followed by nucleotide metabolism such as uridine and uridine monophosphate levels, which were decreased in the treated group. Full article

Approximately 20–30% of cultivated oyster mushrooms (Pleurotus ostreatus) are classified as low grade due to morphological and visual imperfections or mechanical damage, representing significant waste in mushroom production systems. This review examines the structural and biochemical properties of P. ostreatus, particularly focusing on cell wall components including chitin, β-glucans, and mannogalactans, which provide crucial rheological characteristics for 3D printing. The literature results demonstrate that these natural polysaccharides contribute essential viscosity, water-binding capacity, and mechanical stability required for printable edible inks. Notably, the mushroom stipe contains significantly higher concentrations of glucans compared to the cap, with 57% more α-glucans and 33% more β-glucans. The unique combination of rigidity from chitin, elasticity from β-glucans, and water retention capabilities creates printable structures that maintain shape fidelity while delivering nutritional benefits. This approach addresses dual challenges in sustainable food systems by reducing agricultural waste streams while advancing eco-friendly food innovation. The integration of mushroom-derived biomaterials into 3D printing technologies offers a promising pathway toward developing nutrient-rich, functional foods within a regenerative production model. Full article

The growing prevalence of bacteria resistant to antibiotics and conventional disinfectants is a cause for concern and underscores the necessity of developing new strategies to prevent the transmission of microorganisms. To this end, nanocrystalline Cu, Au, and Ag nanoparticles were employed to fabricate various coatings using the sputtering technique. Then, the antibacterial activity of the coatings against Gram-negative Escherichia coli and Gram-positive Staphylocococcus epidermidis was investigated. The coating obtained by co-sputtering of Au, Ag, and Cu exhibited the most pronounced antibacterial properties. This coating was applied to disposable BIC ballpoint pens, which were subsequently used by clients in two public institutions. After three months of regular use, the antibacterial properties of the coatings were re-evaluated. It was confirmed that this coating led to a significant reduction (log5 CFU/mL) in the bacterial presence on the treated surface within 0.5 h. These results support further investigation into the underlying mechanism, which is likely based on the synergistic interaction of the employed noble metal nanoparticles. Full article

This paper presents the results of the application of isotachophoresis to analyze organic matter in environmental samples (sewage sludge, river water). The results obtained indicate that isotachophoresis can be successfully used to distinguish humic acids from fulvic acids. The proposed isotachophoretic analysis method was optimized in terms of leading and terminating electrolyte composition, operating current, column length, and detection mode using a model mixture of humic acids (Fluka). Full article

Scorpion venom contains various insecticidal peptides. Previously, through transcriptome analysis of the venom gland of Liocheles australasiae, we identified precursor sequences of several peptides that share sequences similar to those acting on K⁺ channels. In this study, we chemically synthesized five of the peptides which were found in the venom and evaluated their insecticidal activity against crickets. This revealed that one of the peptides, named LaIT6, exhibited significant insecticidal activity without mammalian toxicity. To identify amino acid residues important for the insecticidal activity of LaIT6, nine analogs were synthesized mainly by substituting acidic, basic, and aromatic residues with alanine. This revealed that two basic residues and an aromatic residue in the C-terminal region are important for the activity. This characteristic of structure-activity relationships, known as a functional dyad, is commonly observed in peptides that act on K⁺ channels, suggesting that the action target of LaIT6 is K⁺ channels. As expected, LaIT6 showed significant inhibitory activity against insect K⁺ channels. Since no activity against human K⁺ channels was observed, we concluded that the selectivity of LaIT6 is determined by differences in the action on K⁺ channels between insects and mammals. Full article

This paper reports on the use of acetyl-L-valine (Ac-Val) as an effective and precise pH modifier for inducing hydrogel formation. Ac-Val offers several advantages: it is fully water-soluble, overcoming dissolution issues, and allows for stock solution preparation to fine-tune trigger volume and final material pH. As a weaker carboxylic acid compared to inorganic acids, Ac-Val enables more controlled pH variation. For comparison, a commercial lactic acid (LA) solution was also evaluated. The reliability of Ac-Val as a pH modifier was tested on three amino acid derivatives—Boc-Dopa(Bn)₂-OH, Lau-Dopa(Bn)₂-OH, and Pal-Phe-OH, all known to be efficient gelators. These molecules, sharing common structural features, form gels varying in transparency, robustness, and elasticity. Notably, Pal-Phe-OH is a supergelator. A key benefit of Ac-Val lies in its ability to cause an instantaneous pH modification, allowing for precise pH adjustment before the gel network forms. This pH-change approach with Ac-Val demonstrates broad applicability, enabling the creation of gels with tailored pH values for various acidic molecules, which is particularly valuable for applications like drug delivery where specific pH environments are crucial. Full article

The atomic structure and chemistry at metal/oxide interfaces play a crucial role in determining their properties. However, studying semi-coherent metal/oxide interfaces that include misfit dislocations through density functional theory (DFT) is often computationally expensive due to the large number of atoms involved, ranging from hundreds to thousands. In this study, we explore solute segregation behavior at the Fe/Y₂O₃ interface—an important model interface for cladding applications in nuclear fission reactors—by combining DFT calculations with a machine learning (ML) approach. ML models are trained using DFT-calculated segregation energies ($E^{Seg}$) to identify the key chemical and geometric factors influencing solute segregation at metal/oxide interfaces, revealing the competition between these features in determining $E^{Seg}$. Moreover, the segregation behavior at a specific Fe/Y₂O₃ interface is predicted with high accuracy using ML models trained on data from this interface. Furthermore, it is found that the ML models could also predict solute segregation at a different Fe/Y₂O₃ interface with a new orientation relationship (OR), at a computational cost of less than 1/45 of that required for similar DFT calculations. Full article

The search for new antimicrobial agents is one of the major challenges in contemporary medicinal chemistry due to the global issue of increasing drug resistance. In our efforts to identify chemical structures with antibiotic activity that differ from commonly used antibiotics, we focused our research on (thio)semicarbazides and hydrazones. Guided by literature reports, we designed and synthesized a series of novel semicarbazides, thiosemicarbazides, and hydrazones based on the structure of 4-(morpholino-4-yl)-3-nitrobenzohydrazide. The obtained derivatives were subsequently evaluated in in vitro assays for their activity against reference strains of Gram-positive and Gram-negative bacteria. Among the studied groups of compounds, the semicarbazide derivatives exhibited the highest activity. The most active compound identified in the study was a semicarbazide containing a 4-bromophenyl moiety. This compound showed antibacterial potential against Enterococcus faecalis, with a MIC value of 3.91 µg/mL. Among the thiosemicarbazides, the most active compound contained a 4-trifluoromethylphenyl group, with MIC values against Gram-positive bacterial strains (excluding Staphylococcus aureus) ranging from 31.25 to 62.5 µg/mL. None of the tested hydrazones exhibited antimicrobial activity against the examined bacteria. Additionally, the structures of the new compounds were confirmed by single-crystal X-ray analysis, which enabled the investigation of their properties using advanced quantum chemical calculations. Full article