Search Results (2,852)

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters host cells when the spike receptor-binding domain (RBD) engages angiotensin-converting enzyme 2 (ACE2). Cannabinoid scaffolds have recently been reported to bind S1/RBD, block spike-mediated membrane fusion, and modulate host inflammatory pathways, making them attractive candidates for entry inhibition. Here, we applied an integrated computational pipeline to prioritize cannabis-derived compounds as interfacial blockers of the RBD–ACE2 complex across variants. Eleven phytocannabinoids were docked into the wild-type (WT) RBD–ACE2 interface, identifying three cavities, with ligands preferentially occupying pocket 1. Complexes were subjected to triplicate 200 ns all-atom molecular dynamics (MD) simulations for WT, Delta, and Omicron BA.1 RBD–ACE2. Binding energetics were quantified using molecular mechanics/generalized Born surface area (MM/GBSA) and solvated interaction energy (SIE), and per-residue contributions were analyzed together with solvent-accessible surface area (SASA) and residue interaction networks. Among all compounds, cannabidiol (CBD) and cannabinol (CBN) were the only ligands that remained stably bound in pocket 1 for all variants. CBN showed the most favorable ligand–complex binding in WT, whereas CBD preserved favorable binding in Omicron BA.1 despite reduced interface burial, indicating that van der Waals/electrostatic complementarity and solvation, rather than surface coverage alone, govern affinity. Both ligands weakened modeled RBD–ACE2 binding by perturbing hot-spot residues centered on Y505 or N501Y in RBD and E37, A387, and R393 in ACE2. Overall, our results highlight CBD and CBN as tractable, variant-spanning interface disruptors and illustrate how MD-based free-energy calculations can support computational drug discovery against evolving viral protein–protein interfaces. Full article

Six 1,4-disubstituted pyrazoles linked to a benzenesulfonamide and a benzodioxane unit have been synthesized through a copper(I)-catalyzed formal [3+2] cycloaddition (32CA) reaction of alkynes with 3-arylsydnones. The Cu-catalyzed sydnone–alkyne cycloaddition (CuSAC) procedure has been optimized to promote the formation of the pyrazole ring and to deliver in three steps the six target compounds 5a–f, fully characterized by ¹H/¹³C-NMR and mass spectrometry (EIMS). Ten solvent conditions were evaluated. The reaction proceeded most efficiently in the presence of copper(II) sulfate pentahydrate in aqueous t-butanol in the presence sodium acetate, to reach a yield of 96%. The mechanism of the Cu(I)-catalyzed reaction has been studied within the Molecular Electron Density Theory (MEDT). This rection is a domino process that consists in a Cu(I)-catalyzed formal [3+2] cycloaddition followed of an extrusion of CO₂ yielding the final pyrazole. The capacity of heterocyclic compounds 5a–f to interact with human cyclophilin A (Cyp A), which is a host cofactor for hepatitis C virus (HCV) and human immunodeficiency virus 1 (HIV-1), and with the HIV-1 protein gp120-CD4 was evaluated using molecular docking. Compounds 5a,b,d,f showed a satisfactory protein binding capacity. The physicochemical and metabolic properties of the compounds were also evaluated in silico. These predictions provide important information to guide future design in this series of potential antiviral agents. Full article

Lithium metal batteries (LMBs) have been widely studied due to their high energy density; however, the practical implementation of LMBs is limited by issues of uncontrolled dendrite growth, continuous electrolyte decomposition, and poor Coulombic efficiency (CE). Highly concentrated electrolytes (HCEs) have emerged as a promising approach to addressing the above issues. In this work, we propose a new HCE system based on a single carbonate solvent of 2,2,2-trifluoroethyl methyl carbonate (FEMC) with a high concentration of lithium bis(fluorosulfonyl)imide (LiFSI). The resulting electrolytes exhibit enhanced anodic stability and improved compatibility with lithium metal anodes and high-voltage cathodes. The optimized 4 M LiFSI–FEMC HCE achieved the highest CE for Li plating/stripping in Li/Cu cell and lowest overpotential in Li/Li symmetric cells, outperforming both low-concentration FEMC and ethyl methyl carbonate (EMC)-based electrolytes. In full-cell configurations with LiNi_0.8Co_0.1Mn_0.1O₂ (NCM811) cathodes, the HCE demonstrates stable cycling with minimal capacity fade over 250 cycles. Importantly, the HCE enables stable operation of 4.6 V high-voltage NCM811/Li cells for more than 120 cycles with a high-capacity retention of 88.61%. Post-mortem analysis revealed a more uniform and compact solid electrolyte interphase and a thinner cathode electrolyte interphase, contributing to the enhanced cycling performance. Full article

Liraglutide (Lira), a glucagon-like peptide-1 (GLP-1) receptor agonist, has demonstrated substantial efficacy in improving glycemic control and reducing body weight. However, subcutaneous injection is poorly adherent for patients. To improve treatment compliance, we developed a poly(lactic-co-glycolic acid) (PLGA)-based nanovesicle (PLGA-Lira-NV) system for the oral delivery of Lira using a double-emulsion solvent evaporation technique. The optimized formulation yielded a narrow size distribution and high encapsulation efficiency (>95%). In vitro release studies showed that PLGA-Lira-NVs remained relatively stable under acidic conditions (pH 1.2 to 6.8) and exhibited sustained drug release in a neutral environment (pH 7.4), enabling protection of the fragile peptide in the stomach and controlled release after crossing the intestine. Following oral administration to obese mice (10 mg/kg), PLGA-Lira-NVs achieved prolonged glycemic control for up to 72 h. Notably, body weight decreased to 83% of baseline after 12 days, outperforming the subcutaneous injection (free Lira) group (88%). The consistent trend toward weight reduction confirms the sustained-release properties of PLGA nanocarrier for Lira, highlighting its potential to reduce dosing frequency and improve patient compliance. Collectively, these findings underscore the promising potential of PLGA nanovesicles as an oral delivery platform for peptide therapeutics. Full article

CoFe₂O₄ nanoparticles were prepared using a hydrothermal method. All the studied samples were single-phase and were crystallized in a cubic Fd-3m structure. XRD and TEM analyses revealed that the particles had average sizes between 5 and 22 nm. It has been shown that, by using the PVP of different molecular masses, trends of growth and crystallization can be established, obtaining elongated 40 k, cubical 58 k, and rhomboidal 360 kg/mol nanoparticles. While using Ethylene glycol as solvent, the formation of separated “raspberry”-like nanostructures was revealed. The saturation magnetizations are somewhat smaller compared with crystalline CoFe₂O₄ saturation magnetization, but are high enough to have possible biomedical applications. FC and ZFC measurements show that the blocking temperature was around 100 K for the CF5 sample and around 20 K for the FC6 sample. The calculated anisotropy constants were between 7 and 10 kJ/m³, being close to previously reported values. The calculated blocking temperatures are in good agreement with experimental ones. The M_r/Ms ratio at room temperature was lower than 0.5, confirming the predominance of magnetostatic interactions. This paper serves as a good starting point for researchers seeking to synthesize a CoFe₂O₄ system with a desired size and growth tendency at the nanometer scale. Full article

Poly(lactic acid) (PLA) devices can be functionalized with plant-derived bioactives to introduce antioxidant activity while maintaining manufacturability and cytocompatibility. Here, a polyphenol-rich mango leaf extract (MLE) was obtained by enhanced solvent extraction and incorporated into PLA using supercritical carbon dioxide-assisted impregnation. Two manufacturing sequences were compared: impregnation after three-dimensional (3D) printing of discs and impregnation of filaments prior to printing. Extract yield and radical scavenging capacity were quantified, and impregnation efficiency was assessed as a function of pressure and temperature. Biological performance was evaluated using adipose tissue-derived endothelial colony-forming cells (ECFCs) and adipose tissue-derived mesenchymal stromal cells (MSCs), cultured separately and in co-culture on functionalized substrates. Impregnation after printing provided higher and more reproducible loading while preserving disc geometry, whereas impregnation before printing promoted swelling and printing-associated deformation that compromised structural fidelity. Cell-based analyses supported improved adhesion, spatial distribution, and proliferative status on discs produced by impregnation after printing under low-temperature and high-pressure conditions, without evidence of selective loss of either population in co-culture by flow cytometry. These results support post-print supercritical impregnation as a robust route to generate antioxidant, cell-supportive PLA scaffolds from agricultural by-products with potential relevance for vascular-oriented biomedical applications. Full article

Carbon dioxide (CO₂) capture is a cornerstone of global carbon neutrality, yet the high energy penalty associated with solvent regeneration—particularly for monoethanolamine (MEA) systems—remains a major barrier to its sustainable deployment. This study presents a sustainable and high-performance catalytic solution using micro-sized iron oxyhydroxide (β-FeOOH). Characterized by a high specific surface area ($287 m²/g) and a synergistic distribution of abundant Lewis and Brønsted acid sites, the β-FeOOH catalyst significantly enhances CO₂ desorption kinetics. Experimental results demonstrate that the incorporation of β-FeOOH into a 30 wt% MEA solution increases the CO₂ desorption rate by 10.9% while simultaneously lowering the regeneration temperature from the conventional 120 °C to 85 °C. Such a reduction in thermal requirements offers a pathway to utilize low-grade industrial waste heat, drastically improving the process’s energy efficiency. Furthermore, the catalyst exhibited remarkable cyclic stability over ten consecutive cycles, maintaining its structural integrity and catalytic activity. These findings highlight β-FeOOH as an eco-friendly, cost-effective, and robust catalyst that aligns with the principles of green chemical engineering, offering a scalable strategy to enhance the sustainability of carbon capture operations. Full article

This review explores the catalytic conversion of carbon dioxide (CO₂) into glycerol carbonate (GC), positioning this pathway as a sustainable strategy that couples environmental mitigation with the valorization of surplus glycerol from biodiesel production. Glycerol carbonate maintains extensive industrial utility as a green solvent, chemical intermediate, and functional component in polymers, cosmetics, and packaging. Distinct from prior literature, this study specifically evaluates the use of amorphous silica from rice husk ash (RHA) as a sustainable, low-cost support, analyzing the synergistic effect between Nb₂O₅, NiO, and ionic liquids in hybrid catalyst architectures. The review evaluates diverse catalytic frameworks, with a primary focus on heterogeneous systems. Silica-based materials are highlighted, particularly those synthesized from rice husk ash, which is an abundant amorphous silica source. The sol–gel method is identified as a robust route for engineering porous matrices with high surface areas and tunable structural properties. Furthermore, the doping of silica with metal oxides, such as niobium oxide (Nb₂O₅) and nickel oxide (NiO), is discussed as a strategic approach to introduce synergistic acid–base sites and redox properties that facilitate CO₂ activation. The integration of ionic liquids into hybrid systems is also examined as a promising frontier to enhance reaction kinetics and selectivity. Finally, this review delineates the nexus between agro-industrial waste management and the reduction in greenhouse gas emissions, proposing a circular economy framework for the biodiesel value chain. Full article

Highly sensitive methods for trace-level aflatoxin determination are indispensable for cereal food safety and public health protection. This study developed a ZrO₂-assisted QuEChERS-UHPLC-MS/MS method for the simultaneous determination of AFB₁, AFB₂, AFG₁, and AFG₂ in maize, wheat, rice, and soybean. Systematic optimization identified acetonitrile as the optimal extraction solvent and 10 mg ZrO₂ in combination with PSA, C₁₈, and GCB as the optimal cleanup formulation, providing recoveries of 107.33–111.60%. Chromatographic baseline separation was achieved within 8.0 min using a moderate gradient program. The method exhibited excellent linearity (R² > 0.999) with LODs of 0.15–0.25 µg/kg and LOQs of 0.50–0.75 µg/kg. Negligible matrix effects (0.85–1.02) validated the efficacy of ZrO₂-assisted cleanup in eliminating co-extractive interferences in maize. Satisfactory accuracy (recoveries of 86.66–111.04%) and precision (RSDs < 14%) were obtained across all matrices. The method demonstrated consistent performance across diverse cereal and soybean matrices, fulfilling international regulatory requirements for routine aflatoxin monitoring in agricultural commodities. Full article

This study evaluated olive leaves from three cultivars (Hojiblanca, Picual, and Arbequina) and olive pomace as complementary sources of bioactive compounds, comparing ultrasound-assisted extraction using organic solvents (UAE) with supercritical CO₂ extraction (SFE). The aim was to determine how the plant matrix and extraction method influence phytochemical composition and functional properties, including antioxidant and antimicrobial activity. The results showed that both factors strongly affected extract composition and bioactivity. UAE favored the recovery of phenolic compounds associated with antioxidant activity, particularly in leaf extracts, while SFE promoted a distinct compositional profile enriched in flavonoids and lipophilic constituents, especially in olive pomace. Multivariate analysis confirmed a clear differentiation between matrices and extraction methods. Leaf extracts from Picual and Arbequina were mainly associated with phenolic compounds linked to antioxidant activity, including luteolin, ethyl vanillin, tyrosol, and isorhamnetin-3-O-glucoside. In contrast, olive pomace extracts were more strongly associated with flavonoids and lipophilic metabolites, such as triterpenes (oleanolic, maslinic, and ursolic acids) and lipid derivatives (oleic acid and lauric isopropanolamide). These compositional differences were reflected in biological activity: UAE extracts showed higher antioxidant activity, whereas SFE extracts, enriched in lipophilic and triterpenic compounds, exhibited stronger antimicrobial effects against Pseudomonas savastanoi and Hanseniaspora sp. Overall, these findings demonstrate that extraction-driven selectivity enables the production of olive-derived extracts with targeted functionalities, with UAE favoring antioxidant-oriented extracts and SFE promoting extracts enriched in lipophilic compounds with antimicrobial potential, particularly from olive pomace. Full article

Improving the interfacial compatibility between cellulose and poly(butylene adipate-co-terephthalate) (PBAT) is critical for enhancing the performance of PBAT-based composites. Here, microcrystalline cellulose (MCC) was homogeneously silanized at the molecular chain level using t-hexyldimethylchlorosilane (TDMS-Cl) as the modifier, yielding t-hexyldimethylsilylated cellulose (TDMS-Cell). TDMS-Cell/PBAT composite films were then prepared by solution blending and casting in tetrahydrofuran (THF). Structural characterizations confirmed the successful grafting of TDMS-Cl onto cellulose chains, resulting in TDMS-Cell with a degree of substitution of approximately 2. Microstructural observations combined with thermal analysis revealed that TDMS-Cell exerted a dual effect on the crystallization behavior of PBAT: it acted as a heterogeneous nucleating agent that increased the crystallization temperature, while the pronounced steric hindrance simultaneously suppressed crystal growth. Mechanical testing showed that simultaneous strengthening and toughening were achieved at an optimal TDMS-Cell loading of 3–5 wt%. Specifically, the tensile strength increased from ~16 MPa for neat PBAT to 21 MPa (31.25% improvement), and the elongation at break increased from ~700% to 964% (37.7% improvement). In addition, the incorporation of an appropriate amount of TDMS-Cell effectively enhanced the surface hydrophobicity of the composite films. At higher filler loading, however, solvent evaporation-induced phase separation led to self-aggregation of TDMS-Cell, which in turn deteriorated both the mechanical properties and surface hydrophobicity of the composites. Overall, this work systematically elucidates the structure–property relationships of silanized cellulose/PBAT composites in a homogeneous solution system, providing a rational basis for interfacial design and property optimization of PBAT/biomass-based composite materials. The prepared TDMS-Cell/PBAT composite films with balanced mechanical strength, tunable crystallization behavior, and improved surface hydrophobicity exhibit great potential for practical applications in high-performance flexible packaging materials, functional film substrates, lightweight composite structural components, and tunable hydrophobicity coating substrates. Full article

6(5H)-phenanthridinone derivatives, as an important class of alkaloids, have broad application value in drug development and functional material synthesis. In this study, a nickel-catalyzed synthetic strategy was developed, using 2-bromobenzamide compounds as starting materials. Through an intermolecular cyclization reaction, a series of 6(5H)-phenanthridinone derivatives bearing amide substituents was efficiently constructed. The optimal reaction system was identified: Ni(acac)₂/Zn as the catalyst, PCy₃ as the ligand, toluene as the solvent, Cs₂CO₃ as the base, under an argon atmosphere at 150 °C for 12 h. The target products were obtained in yields up to 88%. Further substrate scope exploration demonstrated the excellent generality of this method, successfully synthesizing 21 derivatives with various substitution patterns, achieving yields ranging from 51% to 92%, and showing good compatibility with multiple functional groups such as alkyl, aryl, and heterocyclic moieties. Importantly, the reaction remained stable during gram-scale experiments, successfully yielding the desired compound at 85%. This work not only provides an approach for the precise construction of the 6(5H)-phenanthridinone framework but also opens an efficient pathway for the controlled synthesis of amide-substituted derivatives. Full article

This work explores the influence of two preparation methods, solvent casting and melt mixing, on the structure–property relationships of poly-L-lactic acid (PLLA) composites reinforced with char derived from different waste feedstocks. Three types of char were produced by slow pyrolysis at 550 °C: olive pruning waste biochar (OC), tyre-derived char (TC), and a 1:1 hybrid co-pyrolyzed char (OTC). Each filler was incorporated into PLLA at 1 and 2 wt.% loadings, and the resulting composites were characterized through physicochemical, thermal, mechanical, and electrical analyses. Raman, FTIR, and SEM analyses revealed distinct structural characteristics for each char, with the hybrid OTC exhibiting the highest structural order due to synergistic interactions during co-pyrolysis. The preparation method affected filler dispersion. Solvent-cast films displayed micrometric agglomerates and interfacial voids, whereas melt mixing ensured a more homogeneous distribution. Thermal characterization showed that char addition did not significantly alter the crystallization or melting behavior of PLLA, although melt-mixed samples exhibited restricted chain mobility. Mechanical tests revealed opposing effects of filler loading depending on processing: in solvent-cast materials, stiffness increased while strength remained nearly unaffected, whereas melt-mixed composites exhibited reduced modulus and strength, attributed to the disruption of the denser amorphous structure generated during melt processing. Electrical resistivity depended on the preparation method. Solvent-cast composites remained insulating, while melt mixing, with OTC at 2 wt.%, led to a resistivity drop (down to 0.02 × 10¹⁵ Ω·cm from 20 × 10¹⁵ Ω·cm for unfilled PLLA), although all materials remained within the insulating regime. Overall, this work provides insight into the role of sustainable char fillers in improving the performance of PLLA composites and highlights the interplay between processing method and material properties. The developed PLLA/char composites are promising candidates for applications in flexible electronics, sensors, and antistatic components, as well as in lightweight structural materials and energy devices. Full article

Polymers are fundamental components of modern pharmaceutical manufacturing, serving critical roles as excipients, binders, coatings, and matrices for controlled drug delivery systems. However, the conventional production of pharmaceutical polymers relies heavily on petrochemical feedstocks, energy-intensive processes, and hazardous solvents, leading to significant environmental and economic burdens. In recent years, increasing regulatory pressure, environmental awareness, and sustainability goals have driven the pharmaceutical industry toward greener manufacturing strategies. This review critically examines sustainable green polymer production for pharmaceutical applications, with a focus on both environmental and economic impacts. The review discusses the role of polymers in pharmaceutical manufacturing, outlines the limitations of conventional polymer synthesis, and highlights the relevance of green chemistry principles in addressing these challenges. Key green polymer synthesis techniques, including biopolymer production, enzymatic polymerization, microwave-assisted synthesis, supercritical CO₂ processing, and the use of ionic liquids and deep eutectic solvents, are systematically evaluated. Additionally, life-cycle assessment (LCA) approaches are explored to assess the environmental performance of green polymer processes in comparison with traditional methods. Beyond environmental sustainability, this review emphasizes the importance of pharmacoeconomic evaluation in determining the feasibility of adopting green polymers at an industrial scale. Cost–benefit analyses, manufacturing cost comparisons, long-term economic advantages, and health–economic outcomes are discussed in the context of pharmaceutical supply chains. Regulatory perspectives, industrial implementation challenges, and future directions are also addressed. Overall, this review highlights sustainable polymer innovation as a critical pathway toward environmentally responsible, economically viable, and future-ready pharmaceutical manufacturing. Full article

Extended-solvent steam-assisted gravity drainage (ES-SAGD) has emerged as a promising advancement over conventional SAGD for improving the efficiency and sustainability of in situ heavy oil and bitumen recovery. By co-injecting light hydrocarbon or alternative solvents with steam, ES-SAGD integrates thermal and compositional mechanisms to reduce viscosity, accelerate chamber development, and reduce steam–oil ratios. This review synthesizes the current state of knowledge on ES-SAGD, encompassing fundamental transport mechanisms, solvent selection and phase behavior, mass transfer dynamics, laboratory and physical modeling studies, numerical simulation approaches, and field-scale operational experiences. Experimental evidence consistently demonstrates substantial mobility enhancement through solvent-induced dilution, while compositional thermal simulations highlight an improved sweep efficiency and reduced energy intensity relative to steam-only processes. Field pilots further validate accelerated early-time production and significant steam savings, though challenges related to solvent retention, asphaltene stability, and reservoir heterogeneity persist. Key research gaps are identified in solvent transport prediction, formation damage risk, long-term solvent recovery, and integrated economic–environmental optimization. Overall, ES-SAGD offers a viable pathway toward lower-emission, higher-efficiency bitumen production, provided that solvent chemistry, reservoir complexity, and operational controls are carefully managed through continued research and targeted field deployment. Full article