Search Results (1,082)

In recent years, most of the populations of the world have been using herbal materials for their strong antimicrobial properties and major health benefits. The objective of this study was to evaluate the phenolic profile, as well as the antioxidant and antimicrobial activities, of a dietary supplement composed of extracts from hibiscus (Hibiscus sabdariffa L.) calyces and lemon verbena (Lippia citriodora) leaves (Metabolaid^®, Patent P201731147) mixed at a weight ratio of 35:65 (w/w), respectively. The bioactive components of the methanolic extract were analyzed by UHPLC-ESI-MS/MS. The antioxidant activity was evaluated using spectrophotometric methods, while the antimicrobial activity was assessed through the microdilution method against selected Gram-negative and Gram-positive bacteria. The total phenols content resulted in being 256.10 ± 2.26 mg GAE/g f.w., the flavonoid content was 48.90 ± 2.95 mg CE/g f.w., flavonols were 60.17 ± 7.68 mg QE/g f.w., and anthocyanins were 3.78 ± 0.17 mg C3GE/g f.w. The FRAP value, observed in the natural mix additive, was 1.25 ± 0.03 mg Fe²⁺/g f.w., while the ORAC showed the value of 1893.77 ± 30.39 µmol TE/g f.w. and the DPPH was 23.33 ± 4.12 µg/mL. We found eight phenolic acids, seven flavonols, five anthocyanins, and nine other phenolic compounds. The extract showed a minimum inhibitory concentration (MIC) of 12.5 mg/mL against E. coli, E. aerogenes, and E. faecalis and of 25 mg/mL against S. enterica ser. Typhimurium and S. aureus and a minimum bactericidal concentration (MBC) of 25 mg/mL against E. coli, E. aerogenes, and E. faecalis and of 50 mg/mL against S. enterica ser. Typhimurium and S. aureus. In conclusion, our findings demonstrate that Metabolaid^® is a rich source of bioactive compounds and provides beneficial effects against oxidative stress and pathogenic bacteria, supporting its nutraceutical potential. Full article

This study aimed to quantitatively and qualitatively evaluate the content of carnosic acid (CA), 12-O-methyl-carnosic acid (12MCA), carnosol (CS), rosmanol (RO) and 7-O-methyl-epi-rosmanol (7MER) in 61 Lamiaceae plants growing in Greece, using ¹H-qNMR spectroscopy as a simple, rapid and direct method without sample deterioration. For this purpose, methanol extracts from 18 genera (e.g., Salvia, Mentha, Melissa, Ocimum) were analyzed using isolated and fully characterized metabolites, previously identified by our group, as standards. At least one of the target compounds was detected in 22 species, predominantly belonging to the genus Salvia. Notably, 7MER and RO were not detected in any extract. CA, CS and 12MCA were exclusively found in Salvia species, with S. somalensis, S. officinalis and S. fruticosa emerging as the richest sources of these diterpenes. Among them, S. somalensis showed the highest concentration of CA (>30 mg/g), while 12MCA was most abundant in S. microphylla. These results highlight Salvia as the most promising genus for the accumulation of bioactive abietane-type diterpenes. The implementation of ¹H-qNMR for such chemical profiling provides a reliable approach toward the phytochemical standardization of plant extracts, supporting their further use in nutraceutical or pharmaceutical formulations. Full article

Over efficient photocatalysts, CO₂ photoreduction typically converts CO₂ into low-carbon chemicals, which serve as raw materials for downstream synthesis processes. Here, an efficient composite photocatalyst heterojunction (Cu₂O-u/g-C₃N₄) has been fabricated to reduce CO₂. Graphitic carbon nitride (g-C₃N₄) was synthesized via thermal polymerization of urea at 550 °C, while pre-dispersed Cu₂O derived from urea pyrolysis (Cu₂O-u) was prepared by thermal reduction of urea and CuCl₂·2H₂O at 180 °C. The heterojunction Cu₂O-u/g-C₃N₄ was subsequently constructed through hydrothermal treatment at 180 °C. This heterojunction exhibited a bandgap of 2.10 eV, with dual optical absorption edges at 485 nm and above 800 nm, enabling efficient harvesting of solar light. Under 175 W mercury lamp irradiation, the heterojunction catalyzed liquid-phase CO₂ photoreduction to formic acid, acetic acid, and methanol. Its formic acid production activity surpassed that of pristine g-C₃N₄ by 3.14-fold and TiO₂ by 8.72-fold. Reaction media, hole scavengers, and reaction duration modulated product selectivity. In acetonitrile/isopropanol systems, formic acid and acetic acid production reached 579.4 and 582.8 μmol·h⁻¹·g_cat⁻¹. Conversely, in water/triethanolamine systems, methanol production reached 3061.6 μmol·h⁻¹·g_cat⁻¹, with 94.79% of the initial conversion retained after three cycles. Finally, this work ends with the conclusions of the CO₂ photocatalytic reduction to formic acid, acetic acid, and methanol, and recommends prospects for future research. Full article

Most industrial processes depend on heat, electricity, demineralized water, and chemical inputs, which themselves are produced through energy- and resource-intensive industrial activities. In this work, acetic acid (AA) production from syngas (CO, CO₂, and H₂) fermentation is explored and compared against a thermochemical fossil benchmark and other thermochemical/biological processes across four main Key Performance Indicators (KPI)—electricity use, heat use, water consumption, and carbon footprint (CF)—for the years 2023 and 2050 in Portugal and France. CF was evaluated through transparent and public inventories for all the processes involved in chemical production and utilities. Spreadsheet-traceable matrices for hotspot identification were also developed. The fossil benchmark, with all the necessary cascade processes, was 0.64 kg CO_2-eq/kg AA, 1.53 kWh/kg AA, 22.02 MJ/kg AA, and 1.62 L water/kg AA for the Portuguese 2023 energy mix, with a reduction of 162% of the CO₂-eq in the 2050 energy transition context. The results demonstrated that industrial practices would benefit greatly from the transition from fossil to renewable energy and from more sustainable chemical sources. For carbon-intensive sectors like steel or cement, the acetogenic syngas fermentation appears as a scalable bridge technology, converting the flue gas waste stream into marketable products and accelerating the transition towards a circular economy. Full article

Inspired by the active site of methane monooxygenase, we designed a Cu₂O cluster anchored in the six-membered nitrogen cavity of a C₂N monolayer (Cu₂O@C₂N) as a stable and efficient enzyme-like catalyst. Density functional theory (DFT) calculations reveal that the bridged Cu-O-Cu structure within C₂N exhibits strong electronic coupling, which is favorable for methanol formation. Two competing mechanisms—the concerted and radical-rebound pathways—were systematically investigated, with the former being energetically preferred due to lower energy barriers and more stable intermediate states. Furthermore, strain engineering was employed to tune the geometric and electronic structure of the Cu-O-Cu site. Biaxial strain modulates the Cu-O-Cu bond angle, adsorption properties, and d-band center alignment, thereby selectively enhancing the concerted pathway. A volcano-like trend was observed between the applied strain and the methanol formation barrier, with 1% tensile strain yielding the overall energy barrier to methanol formation (ΔG_overall) as low as 1.31 eV. N₂O effectively regenerated the active site and demonstrated strain-responsive kinetics. The electronic descriptor Δε (ε_d − ε_p) captured the structure–activity relationship, confirming the role of strain in regulating catalytic performance. This work highlights the synergy between geometric confinement and mechanical modulation, offering a rational design strategy for advanced C1 activation catalysts. Full article

Calcipotriol, a synthetic vitamin D₃ analogue widely used in psoriasis treatment, requires a detailed stability assessment due to its topical application and potential exposure to UV radiation. As a drug applied directly to the skin, calcipotriol is particularly susceptible to photodegradation, which may affect its therapeutic efficacy and safety profile. The present study focuses on the analysis of calcipotriol photostability. An advanced UHPLC/MS^E method was employed for the precise determination of calcipotriol and its degradation products. Particular attention was given to the effects of commonly used organic UV filters—approved for use in cosmetic products in both Europe and the USA (benzophenone-3, dioxybenzone, meradimate, sulisobenzone, homosalate, and avobenzone)—on the stability of calcipotriol. Unexpected degradation of calcipotriol was observed in the presence of sulisobenzone. Importantly, this effect was consistently detected in methanolic solution and in the pharmaceutical formulation containing calcipotriol and betamethasone, which is particularly significant from a practical perspective. This finding underscores the necessity of evaluating photostability under real-life conditions, as cosmetic ingredients, when co-applied with topical drugs on the skin, may substantially influence the stability profile of the pharmaceutical active ingredient. The research resulted in the first-time characterization of four degradation products of calcipotriol. The degradation process was found to primarily affect the E-4-cyclopropyl-4-hydroxy-1-methylbut-2-en-1-yl moiety, causing its isomerization to the Z isomer and the formation of diastereomers with either the R or S configuration. Computational analyses using the OSIRIS Property Explorer indicated that none of the five degradation products exhibit a toxicity effect, whereas molecular docking studies suggested possible binding of two of the five degradation products of calcipotriol with the VDR. Full article

This study investigated the production of biodiesel from canola oil, the formulation of sustainable ternary fuel blends with diesel and alcohol (ethanol or propanol), and the experimental and machine learning-based modeling of their physical properties, including density and viscosity over a temperature range of 10 °C to 40 °C. Biodiesel was synthesized via alkali-catalyzed transesterification (6:1 methanol-to-oil molar ratio, 0.5 wt % NaOH of oil) and blended with diesel and alcohols (ethanol and propanol) in varying volume ratios. The experimental results revealed that blend density decreased from 0.8622 g/cm³ at 10 °C to 0.8522 g/cm³ at 40 °C for a blend containing ethanol. Similarly, the viscosity showed a significant reduction with temperature, e.g., the blend exhibited a viscosity decline from 8.5 mPa·s at 10 °C to 7.2 mPa·s at 40 °C. Increasing the alcohol or diesel content further reduced density and viscosity due to the lower intrinsic properties of these components. The machine learning models, Gaussian process regression (GPR), support vector regression (SVR), artificial neural networks (ANN), and decision tree regression (DTR), were applied to predict the properties of these blends. GPR demonstrated the best predictive performance for both density and viscosity. These findings confirm the strong potential of GPR for the accurate and reliable prediction of fuel blend properties, supporting the formulation of alternative fuels optimized for diesel engine performance. These aspects contribute new insights into modelling strategies for sustainable fuel formulations. Full article

The projected depletion of fossil resources has initiated research on new and sustainable fuels which can be utilized in combination with conventional fuels. Lignocellulosic biomass, and more specifically lignin, can be depolymerized towards phenolic and aromatic bio-oils which can be converted downstream into bunker fuel blending components. Within this study, solvolysis under critical ethanol conditions and mild catalytic hydrotreatment were applied to heavy fractions of lignin pyrolysis bio-oils with the aim of recovering bio-oils with improved properties, such as a lower viscosity, that would allow their use as bunker fuel blending components. The mild reaction conditions, i.e., low temperature (250 °C), short reaction time (1 h) and low hydrogen pressure (30–50 bar), led to up 65 wt.% recovery of upgraded bio-oil, which exhibited a high carbon content (63–73 wt.%), similar to that of the parent bio-oil (68.9 wt.%), but a lower oxygen content and viscosity, which decreased from ~298,000 cP in the parent lignin pyrolysis oil to 526 cP in the hydrotreated oil, with a 10%Ni/Beta catalyst in methanol, and which was also sulfur-free. These properties permit the potential utilization of the oils as blending components in conventional bunker fuels. Full article

The maritime industry remains a significant contributor to global greenhouse gas (GHG) emissions. In this article, a systematic study has been performed on the alternative fuel emissions of large cargo ships under different route scenarios and propulsion systems. For this purpose, a set of key performance indicators (KPIs) are evaluated, including total equivalent CO₂ emissions (CO_2eq), CO_2eq emissions per unit of transport mass and CO_2eq emissions per unit of transport mass per distance. The emissions analysis demonstrates that Liquified Natural Gas (LNG) paired with Marine Gas Oil (MGO) emerges as the most viable short-term solution in comparison with the conventional fuel oil propulsion. Synthetic methanol (eMeOH) paired with synthetic diesel (eDiesel) is identified as the most promising long-term fuel combination. When comparing the European Union (EU) emission calculation system (FuelEU) with the International Maritime Organization (IMO) emission metrics, a discrepancy in emissions reduction outcomes has been observed. The IMO approach appears to favor methanol (MeOH) and liquefied natural gas (LNG) over conventional fuel oil. This is attributed to the fact that the IMO metrics do not consider unburned methane emissions (methane slip) and emissions in the production of fuels (Well-to-Tank). Full article

This study presents the synthesis, physicochemical characterization, and biological evaluation of a novel ternary nickel(II) complex with isoleucine and 1,10-phenanthroline ligands, [Ni(Phen)(Ile)₂]∙6H₂O, designed as a potential antitumor agent. Single-crystal X-ray diffraction revealed a monoclinic structure (C2-space group) with an octahedral Ni(II) coordination involving Phen and Ile ligands. A Hirshfeld surface analysis highlighted intermolecular interactions stabilizing the crystal lattice, with hydrogen bonds (H···H and O···H/H···O) dominating (99.1% of contacts). Density functional theory (DFT) calculations, including solvation effects (in water and methanol), demonstrated strong agreement with the experimental geometric parameters and revealed higher affinity to the water solvent. The electronic properties of the complex, such as HOMO−LUMO gaps (3.20–4.26 eV) and electrophilicity (4.54–5.88 eV), indicated a charge-transfer potential suitable for biological applications through interactions with biomolecules. Raman and infrared spectroscopic studies showed vibrational modes associated with Ni–N/O bonds and ligand-specific deformations, with solvation-induced shifts observed. A study using ultraviolet–visible–near-infrared absorption spectroscopy demonstrated that the complex remains stable in solution. In vitro cytotoxicity assays against MCF-7 (breast adenocarcinoma) and HCT-116 (colorectal carcinoma) cells showed dose-dependent activity, achieving 47.6% and 65.3% viability reduction at 100 μM (48 h), respectively, with lower toxicity to non-tumor lung fibroblasts (GM07492A, 39.8%). Supporting the experimental data, we performed computational modeling to examine the pharmacokinetic profile, with particular focus on the absorption, distribution, metabolism, and excretion properties and drug-likeness potential. Full article

This study presents the results of an investigation of carbonate-containing sorbents for CO₂ capture with natural support materials—kaolin and calcium carbonate—at various loadings of the active phase of Na₂CO₃. The effects of the support type on the distribution of the active component, phase composition, and pore structure of the sorbents were studied. It was found that a Na₂CO₃ loading of 25 wt.% provides the best balance between sorption capacity and technological feasibility. The thermal stability and regeneration capacity of the sorbents were evaluated under high-temperature conditions, revealing high thermal stability of the Na₂CO₃/CaCO₃ system up to 1000 °C, along with its durability over multiple adsorption–desorption cycles. Kinetic studies on the Na₂CO₃/CaCO₃ sorbent using the shrinking core model demonstrated that the overall CO₂ chemisorption process is controlled by surface chemical reaction at temperatures below 50 °C. The obtained results demonstrate the high potential of CaCO₃-based sorbents for practical applications in low-temperature CO₂ capture technologies. A promising direction for the use of such sorbents within CCUS is the development of integrated systems, where CO₂ capture is combined with its conversion into valuable products (e.g., methane, methanol, formic acid) through catalytic processes. Full article

The current study investigates the chemical profiling, antioxidant activities, and enzyme inhibitory and cytotoxic potential of the water and methanolic extracts of different parts (flower, leaf, and bulb) of Muscari armeniacum. Chemical profiling was performed using UHPLC-MS/MS. At the same time, different in vitro assays were employed to support the results for antioxidant potential, such as DPPH, ABTS, FRAP, CUPRAC, metal chelation, and PBD, along with the measurement of total phenolic and flavonoid contents. Enzyme inhibition was investigated for cholinesterase (AChE and BChE), α-amylase, α-glucosidase, and tyrosinase enzymes. Additionally, the relative expression of NRF2, HMOX1, and YGS was evaluated by qPCR. LC-MS/MS analysis indicated the presence of some significant compounds, including apigenin, muscaroside, hyacinthacine A, B, and C, and luteolin. According to the results, the highest TPC and TFC were obtained with both extracts of the leaves, followed by the water extract (flower) and methanolic extract of the bulb. In contrast, the methanolic extract from the bulb exhibited the highest antioxidant potential using DPPH, ABTS, CUPRAC, and FRAP, followed by the extracts of leaves. In contrast, the leaf extracts had the highest values for the PBD assay and maximum chelation ability compared to other tested extracts. According to the enzyme inhibition studies, the methanolic extract from the bulb appeared to be the most potent inhibitor for all the tested enzymes, with the highest values obtained for AChE (1.96 ± 0.05), BChE (2.19 ± 0.33), α-amylase (0.56 ± 0.02), α-glucosidase (2.32 ± 0.01), and tyrosinase (57.19 ± 0.87). Interestingly, the water extract from the bulb did not inhibit most of the tested enzymes. The relative expression of NRF2 based on qPCR analysis was considerably greater in the flower methanol extract compared to the other extracts (p < 0.05). The relative expression of HMOX1 was stable in all the extracts, whereas YGS expression remained stable in all the treatments and had no statistical differences. The current results indicate that the components of M. armeniacum (leaves, flowers, and bulb) may be a useful source of natural bioactive compounds that are effective against oxidative stress-related conditions, including hyperglycemia, skin disorders, and neurodegenerative diseases. Complementary in silico approaches, including molecular docking, dynamics simulations, and transcription factor (TF) network analysis for NFE2L2, supported the experimental findings and suggested possible multi-target interactions for the selected compounds. Full article

The establishment of carbon capture, utilization, and storage supply chains at the national level is crucial for meeting global decarbonization targets: they have been suggested as a solution to maintain the global temperature rise below 2 °C relative to preindustrial levels. Optimizing these systems requires a balance of economic viability with environmental impact, but this is a challenge due to diverse operational limitations. This paper introduces an optimization framework that integrates life cycle assessment with a source-sink model while combining the geographical storage and conversion pathways of carbon dioxide into high-value chemicals. This study explores the economic and environmental outcomes of national carbon capture, utilization, and storage networks, considering several constraints, such as carbon dioxide reduction goals, product market demand, and renewable hydrogen availability. The framework is utilized in Germany as a case study, presenting three case studies to maximize overall annual profit and life cycle greenhouse gas reduction. In all analyzed scenarios, the results indicate a clear trade-off between profitability and emission reductions: profit-driven strategies are characterized by increased emissions, while environmental strategies have higher costs despite the environmental benefit. In addition, cost-optimal cases prefer high-profit utilization routes (e.g., gasoline through methane reforming) and cost-effective capture technologies, leading to significant profitability. On the other hand, climate-optimal approaches require diversification, integrating carbon dioxide storage with conversion pathways that exhibit lower emissions (e.g., gasoline, acetic acid, methanol through carbon dioxide hydrogenation). The proposed method significantly contributes to developing and constructing more sustainable, large-scale carbon projects. Full article

The 83rd session of the IMO Maritime Environment Protection Committee (MEPC 83) approved a global pricing mechanism for the shipping industry, with formal adoption scheduled for October 2025. Proposed mechanisms include the International Maritime Sustainable Fuels and Fund (IMSF&F) and a combined approach integrating GHG Fuel Standards with Universal GHG Contributions (GFS&UGC). This study developed a model based on the marginal abatement cost curve (MACC) methodology to assess the cost-effectiveness of alternative fuels under both mechanisms. Sensitivity analyses evaluated the impacts of fuel prices, carbon prices, and the GHG Fuel Intensity (GFI) indicator on MAC. Results indicate that implementing the GFS&UGC mechanism yields higher net present values (NPVs) and lower MACs compared to IMSF&F. Introducing universal GHG contributions promotes a comparatively fairer transition to sustainable shipping fuels. Investments in zero- or near-zero-fueled (ZNZ) ships are unlikely to be recouped by 2050 unless carbon prices rise sufficiently to boost revenues. Bio-Methanol and bio-diesel emerged as the most cost-competitive ZNZ options in the long term, while e-Methanol’s poor competitiveness stems from its extremely high price. Both pooling costs and universal GHG levies significantly reduce LNG’s economic viability over the study period. MACs demonstrated greater sensitivity to fuel prices (P_fuel) than to carbon prices (P_carbon) or GFI within this study’s parameterization scope, particularly under GFS&UGC. Ratios of P_carbon%/P_fuel% in equivalent sensitivity scenarios were quantified to determine relative price importance. This work provides insights into fuel selection for shipping companies and supports policymakers in designing effective GHG pricing mechanisms. Full article

Parietaria judaica L. (alfavaca-de-cobra) was investigated as a potential source of anticancer compounds. Leaf extracts obtained using solvents of different polarities were evaluated for their phytochemical profiles and cytotoxic activities against a panel of human cancer cell lines (glioblastoma LN-229, lung NCI-H1563, breast MDA-MB-231, liver HepG2, renal 769-P, cervical HeLa, and melanoma A-375) and a noncancerous HEK-293 cell line. LC-ESI-MS/MS analysis confirmed that the extracts are rich in polyphenols, including phenolic acids and flavonoids. Cytotoxicity was assessed via MTT and SRB assays, demonstrating dose-dependent antiproliferative effects. Among the extracts, the ethanolic fraction (PJ-E) exhibited the strongest cytotoxicity, with an IC₅₀ of 11.82 µg/mL against HeLa cells, while displaying a significantly higher IC₅₀ (139.42 µg/mL) against HEK-293, indicating tumor selectivity. The water extract (PJ-W) showed selective activity against lung cancer cells (IC₅₀ = 87.69 µg/mL), with minimal toxicity toward normal cells. The methanol/acetone extract (PJ-M) displayed intermediate activity, whereas the hexane extract (PJ-H) was the least effective. These findings highlight P. judaica, particularly its ethanolic extract, as a promising source of natural anticancer agents. Further research focusing on the isolation of active constituents, formulation development, and in vivo validation is warranted to support its therapeutic potential. Full article