Search Results (513)

Background/Objectives: Most snakebite incidents in Latin America are caused by species of the Bothrops genus. Their venom induces severe local effects, against which antivenom therapy has limited efficacy. Metabolites derived from Coffea arabica have demonstrated anti-inflammatory and anticoagulant properties, suggesting their potential as therapeutic agents to inhibit the local effects induced by B. asper venom. Methods: Three enzymatic assays were performed: inhibition of the procoagulant and amidolytic activities of snake venom serine proteinases (SVSPs); inhibition of the proteolytic activity of snake venom metalloproteinases (SVMPs); and inhibition of the catalytic activity of snake venom phospholipases A₂ (PLA_2s). Additionally, molecular docking studies were conducted to propose potential inhibitory mechanisms of the metabolites chlorogenic acid, caffeine, and caffeic acid. Results: Green and roasted coffee extracts partially inhibited the enzymatic activity of SVSPs and SVMPs. Notably, the green coffee extract, at a 1:20 ratio, effectively inhibited PLA₂ activity. Among the individual metabolites tested, partial inhibition of SVSP and PLA₂ activities was observed, whereas no significant inhibition of SVMP proteolytic activity was detected. Chlorogenic acid was the most effective metabolite, significantly prolonging plasma coagulation time and achieving up to 82% inhibition at a concentration of 62.5 μM. Molecular docking analysis revealed interactions between chlorogenic acid and key active site residues of SVSP and PLA₂ enzymes from B. asper venom. Conclusions: The roasted coffee extract demonstrated the highest inhibitory effect on venom toxins, potentially due to the formation of bioactive compounds during the Maillard reaction. Molecular modeling suggests that the tested inhibitors may bind to and occupy the substrate-binding clefts of the target enzymes. These findings support further in vivo research to explore the use of plant-derived polyphenols as adjuvant therapies in the treatment of snakebite envenoming. Full article

Background: Pain is a complex phenomenon characterized by unpleasant experiences with profound heterogeneity influenced by biological, psychological, and social factors. According to the National Health Interview Survey, 50.2 million U.S. adults (20.5%) experience pain on most days, with the annual cost of prescription medication for pain reaching approximately USD 17.8 billion. Theranostic pain nanomedicine therefore emerges as an attractive analgesic strategy with the potential for increased efficacy, reduced side-effects, and treatment personalization. Theranostic nanomedicine combines drug delivery and diagnostic features, allowing for real-time monitoring of analgesic efficacy in vivo using molecular imaging. However, clinical translation of these nanomedicines are challenging due to complex manufacturing methodologies, lack of standardized quality control, and potentially high costs. Quality by Design (QbD) can navigate these challenges and lead to the development of an optimal pain nanomedicine. Our lab previously reported a macrophage-targeted perfluorocarbon nanoemulsion (PFC NE) that demonstrated analgesic efficacy across multiple rodent pain models in both sexes. Here, we report PFC-free, biphasic nanoemulsions formulated with a biocompatible and non-immunogenic plant-based coconut oil loaded with a COX-2 inhibitor and a clinical-grade, indocyanine green (ICG) near-infrared fluorescent (NIRF) dye for parenteral theranostic analgesic nanomedicine. Methods: Critical process parameters and material attributes were identified through the FMECA (Failure, Modes, Effects, and Criticality Analysis) method and optimized using a 3 × 2 full-factorial design of experiments. We investigated the impact of the oil-to-surfactant ratio (w/w) with three different surfactant systems on the colloidal properties of NE. Small-scale (100 mL) batches were manufactured using sonication and microfluidization, and the final formulation was scaled up to 500 mL with microfluidization. The colloidal stability of NE was assessed using dynamic light scattering (DLS) and drug quantification was conducted through reverse-phase HPLC. An in vitro drug release study was conducted using the dialysis bag method, accompanied by HPLC quantification. The formulation was further evaluated for cell viability, cellular uptake, and COX-2 inhibition in the RAW 264.7 macrophage cell line. Results: Nanoemulsion droplet size increased with a higher oil-to-surfactant ratio (w/w) but was no significant impact by the type of surfactant system used. Thermal cycling and serum stability studies confirmed NE colloidal stability upon exposure to high and low temperatures and biological fluids. We also demonstrated the necessity of a solubilizer for long-term fluorescence stability of ICG. The nanoemulsion showed no cellular toxicity and effectively inhibited PGE2 in activated macrophages. Conclusions: To our knowledge, this is the first instance of a celecoxib-loaded theranostic platform developed using a plant-derived hydrocarbon oil, applying the QbD approach that demonstrated COX-2 inhibition. Full article

The rise of multidrug-resistant Pseudomonas aeruginosa underscores the need for novel therapeutic targets beyond conventional peptidoglycan biosynthesis. Some bacterial strains bypass MurA inhibition by fosfomycin via a cell wall salvage pathway. This study targeted P. aeruginosa AmgK (PaAmgK) and MurU (PaMurU) to identify inhibitors that could complement fosfomycin therapy. A malachite-green-based dual-enzyme assay enabled efficient activity measurements and high-throughput chemical screening. Screening 232 compounds identified Congo red and CTAB as potent PaMurU inhibitors. A targeted mass spectrometric analysis confirmed the selective inhibition of PaMurU relative to that of PaAmgK. Molecular docking simulations indicate that Congo red preferentially interacts with PaMurU through electrostatic contacts, primarily involving the residues Arg28 and Arg202. The binding of Congo red to PaMurU was corroborated further using SUPR-differential scanning fluorimetry (SUPR-DSF), which revealed ligand-induced thermal destabilization. Ongoing X-ray crystallographic studies, in conjunction with site-directed mutagenesis and enzyme kinetic analyses, aim to elucidate the binding mode at an atomic resolution. Full article

The transition to sustainable energy sources has intensified interest in lignocellulosic biomass (LCB) as a feedstock for second-generation biofuels. However, the inherent structural recalcitrance of LCB requires the utilization of an effective pretreatment to enhance enzymatic hydrolysis and subsequent fermentation yields. This manuscript presents a novel, single-step, and optimized nitrogen explosive decompression system (NED 3.0) designed to address the critical limitations of earlier NED versions by enabling the in situ removal of inhibitory compounds from biomass slurry and fermentation inefficiency at elevated temperatures, thereby reducing or eliminating the need for post-treatment detoxification. Aspen wood (Populus tremula) was pretreated by NED 3.0 at 200 °C, followed by enzymatic hydrolysis and fermentation. The analytical results confirmed substantial reductions in common fermentation inhibitors, such as acetic acid (up to 2.18 g/100 g dry biomass) and furfural (0.18 g/100 g dry biomass), during early filtrate recovery. Hydrolysate analysis revealed a glucose yield of 26.41 g/100 g dry biomass, corresponding to a hydrolysis efficiency of 41.3%. Fermentation yielded up to 8.05 g ethanol/100 g dry biomass and achieved a fermentation efficiency of 59.8%. Inhibitor concentrations in both hydrolysate and fermentation broth remained within tolerable limits, allowing for effective glucose release and sustained fermentation performance. Compared with earlier NED configurations, the optimized system improved sugar recovery and ethanol production. These findings confirm the operational advantages of NED 3.0, including reduced inhibitory stress, simplified process integration, and chemical-free operation, underscoring its potential for scalability in line with the EU Green Deal for bioethanol production from woody biomass. Full article

Wax deposition, driven by the crystallization of long-chain n-alkanes, poses severe challenges across industries such as petroleum, oil and natural gas, food processing, and chemical manufacturing. This phenomenon compromises flow efficiency, increases energy demands, and necessitates costly maintenance interventions. Wax inhibitors, designed to mitigate these issues, operate by altering wax crystallization, aggregation, and adhesion over the pipelines. Classic wax inhibitors, comprising synthetic polymers and natural compounds, have been widely utilized due to their established efficiency and scalability. However, synthetic inhibitors face environmental concerns, while natural inhibitors exhibit reduced performance under extreme conditions. The advent of nano-based wax inhibitors has revolutionized wax management strategies. These advanced materials, including nanoparticles, nanoemulsions, and nanocomposites, leverage their high surface area and tunable interfacial properties to enhance efficiency, particularly in harsh environments. While offering superior performance, nano-based inhibitors are constrained by high production costs, scalability challenges, and potential environmental risks. In parallel, the development of “green” wax inhibitors derived from renewable resources such as vegetable oils addresses sustainability demands. These eco-friendly formulations introduce functionalities that reinforce inhibitory interactions with wax crystals, enabling effective deposition control while reducing reliance on synthetic components. This review provides a comprehensive analysis of the mechanisms, applications, and comparative performance of classic and nano-based wax inhibitors. It highlights the growing integration of sustainable and hybrid approaches that combine the reliability of classic inhibitors with the advanced capabilities of nano-based systems. Future directions emphasize the need for cost-effective, eco-friendly solutions through innovations in material science, computational modeling, and biotechnology. Full article

In this study, the corrosion inhibition of a Phalaris canariensis extract on brass in a CO₂-saturated 3.5% NaCl solution is evaluated with the aid of potentiodynamic polarization curves and electrochemical impedance spectroscopy tests. The results indicate that the Phalaris canariensis extract is an excellent CO₂ corrosion inhibitor with an efficiency that increases with its concentration, reaching its maximum value of 99% with an inhibitor concentration of 100 ppm, decreasing the corrosion current density by more than two orders of magnitude. The addition of the Phalaris canariensis extract increased the pitting potential, decreased the passive current density values, and affected cathodic reactions, behaving as a mixed type of inhibitor. The corrosion process was under charge transfer control, and it was neither affected by the addition of the inhibitor nor by the elapsing time. The main compounds found in the Phalaris canariensis extract included antioxidants such as palmitic and oleic acids. Full article

The diversification of plant protein sources is a strategic priority for European food systems, particularly under the EU Green Deal and Farm to Fork strategies. In this study, dual production of full-fat soy (FFS) and expanded soybean cake (ESC) was evaluated using non-GMO soybeans cultivated under semi-organic conditions in Central Poland. Two agronomic systems—post-emergence mechanical weeding with rotary harrow weed control (P1) and conventional herbicide-based control (P2)—were compared over a four-year period. The P1 system produced consistently higher yields (e.g., 35.6 dt/ha in 2024 vs. 33.4 dt/ha in P2) and larger seed size (TSW: up to 223 g). Barothermal and press-assisted processing yielded FFS with protein content of 32.4–34.5% and oil content of 20.8–22.4%, while ESC exhibited enhanced characteristics: higher protein (37.4–39.0%), lower oil (11.6–13.3%), and elevated dietary fiber (15.8–16.3%). ESC also showed reduced anti-nutritional factors (e.g., trypsin inhibitors and phytic acid) and remained microbiologically and oxidatively stable over six months. The semi-organic P1 system offers a scalable, low-input approach to local soy production, while the dual-product model supports circular, zero-waste protein systems aligned with EU sustainability targets. Full article

Microorganisms take an active part in the processes of microbiologically influenced corrosion, which is protected against by using bactericides—often toxic compounds—with inhibitory properties. There are many studies of eco-friendly “green” biocides/inhibitors, in particular those based on microbial metabolites. Indicators for the processes of microbial corrosion of steel 3 induced by the sulfate-reducing bacteria Desulfovibrio oryzae NUChC SRB2 under the influence of the strains Bacillus velezensis NUChC C2b and Streptomyces gardneri ChNPU F3 have not been investigated, which was the aim of this study. The agar well diffusion method (to determine the antibacterial properties of the supernatants) was used, along with the crystal violet (to determine the biomass of the biofilm on the steel) and gravimetric methods (to determine the corrosion rate). A moderate adhesiveness to steel 3 was established for D. oryzae due to its biofilm-forming ability. The presence of a supernatant on cultures of S. gardneri, B. velezensis and their mixture (2:1) did not reduce the biofilm-forming properties of D. oryzae. Compared to the control, a decrease in the corrosion rate was recorded for the variant of the mixture of the studied bacterial culture supernatants. This indicates the potential of this mixture for use in corrosion protection in environments with sulfate-reducing bacteria, which requires further research. Full article

This study synthesized two eco-friendly inhibitors—a chitosan–copper metal–organic framework (CS@Cu MOF) and chitosan–Schiff base–Cu complex (Schiff–CS@Cu)—for Q345 steel protection in 3.5% NaCl/1M HCl. Electrochemical and weight loss analyses demonstrated exceptional corrosion inhibition: untreated specimens showed a 25.889 g/(m²·h) corrosion rate, while 100 mg/L of CS@Cu MOF and Schiff–CS@Cu reduced rates to 2.50 g/(m²·h) (90.34% efficiency) and 1.67 g/(m²·h) (93.56%), respectively. Schiff–CS@Cu’s superiority stemmed from its pyridine–Cu²⁺ chelation forming a dense coordination barrier that impeded Cl⁻/H⁺ penetration, whereas CS@Cu MOF relied on physical adsorption and micro-galvanic interactions. Surface characterization revealed that Schiff–CS@Cu suppressed pitting nucleation through chemical coordination, contrasting with CS@Cu MOF’s porous film delaying uniform corrosion. Both inhibitors achieved optimal performance at 100 mg/L concentration. This work establishes a molecular design strategy for green inhibitors, combining metal–organic coordination chemistry with biopolymer modification, offering practical solutions for marine infrastructure and acid-processing equipment protection. Full article

The current paper examines the sustainable possibility for recycling unused or expired Metoprolol (MET), a benzodiazepine derivative, as an effective corrosion inhibitor for carbon steel in saline solutions. Repurposing expired medicinal drugs aligns with green chemistry concepts and supports circular economy initiatives by reducing pharmaceutical waste and averting the production of new synthetic inhibitors. The technical benefit of recycling expired MET drugs pertains to the elimination of costs associated with organic inhibitor manufacturing and the decrease in disposal expenses for the expired medication. A combination of electrochemical techniques (potentiodynamic polarization and electrochemical impedance spectroscopy) and quantum chemical calculations was employed to evaluate the inhibitory mechanism and efficacy of MET. At a concentration of 10⁻³ M, MET reduced the corrosion current density from 19.38 to 5.97 μA cm⁻², achieving a maximum IE of 69.1%. Adsorption Gibbs free energy, determined using different adsorption isotherms, revealed that interactions between metal atoms and MET adsorbed molecules have a chemical character with a ∆G^o_ads value of −50.7 kJ·mol⁻¹. Furthermore, quantum chemistry calculations indicate that the investigated drug, owing to its molecular structure (E_HOMO = −9.12 eV, E_LUMO = 0.21 eV, µ = 3.95 D), possesses the capacity to establish an adsorption layer on the metal surface, thereby impeding the diffusion of molecules and ions involved in the overall corrosion process. The results obtained using the different techniques were in good agreement and highlighted the effectiveness of MET in the corrosion inhibition of carbon steel. Full article

Severe acute respiratory syndrome coronavirus 2 has undergone several mutations since 2020, and novel variants continue to emerge to this day. The immune escape ability of the emerging mutants is enhanced and results in robust transmissibility. The neutralizing ability of the antibodies produced in the human body during previous infections is decreased against some of these mutants, which poses a severe challenge to the preventive and therapeutic effectiveness of vaccines and antibody drugs. The nucleocapsid protein is one of the main structural proteins of the coronavirus and plays an important role in the life cycle of the novel coronavirus. This protein is one of the key targets for drug development, and the first major step in drug development is to obtain pure nucleocapsid proteins. However, since nucleocapsid proteins have a nucleic acid-binding function and automatically undergo liquid–liquid phase separation and agglomeration, the purification of full-length nucleocapsids is challenging. In this context, a set of easy-to-operate processes was developed in this study for the purification of nucleocapsid proteins. Finally, a pure full-length nucleocapsid protein without nucleic acid contamination was obtained, which exhibited significantly enhanced accessibility for structural and functional virological studies, vaccine development, and related research applications. Further, the nucleic acid-binding domain of the nucleocapsid protein was targeted, and potential severe acute respiratory syndrome coronavirus 2 inhibitors were identified using virtual screening and biolayer interferometry technology. Notably, the eukaryotically expressed nucleocapsid protein demonstrated a significantly greater binding affinity for Light Green SF Yellowish (K_D = 119.7 nM) compared to that demonstrated by its prokaryotic counterpart (K_D = 19.9 × 10³ nM). The findings of this study suggest the importance of considering both protein source and post-translational modifications of the target proteins to be used in drug screening workflows. Therefore, this compound not only represents a novel therapeutic candidate for COVID-19 but also a critical tool for elucidating antiviral mechanisms. Full article

This study evaluates the corrosion-inhibiting effects of the methanolic (P₁) and the hydroalcoholic (P₂) extracts of the Rhus typhina L. leaves on carbon steel (OL37) in 1 M HCl. Extracts were prepared with microwave-assisted extraction and characterized using HPLC and LC-MS. Electrochemical methods (OCP, EIS, PDP) and surface analyses (SEM, EDX) assessed the performance of both extracts. The results showed that the P₁ and P₂ extracts significantly reduced corrosion rates by forming protective layers on the metal surface, with inhibition efficiencies exceeding 90%, at 1000 ppm concentration, for P₁ (93%), for P₂ at 800 ppm (91%) and 1000 ppm (94%). The P₂ extract demonstrated superior long-term performance, maintaining protection after 96 h of immersion. The extracts function as mixed-type inhibitors, affecting both anodic and cathodic reactions, with physicochemical adsorption demonstrated by the Langmuir isotherm. Overall, the Rhus typhina leaf extracts, particularly the P₂ extract, offer a promising, eco-friendly approach to corrosion prevention in acidic environments. Full article

Marine biofouling, the process of marine microorganisms, algae, and invertebrates attaching to and forming biofilms on ship hulls, underwater infrastructure, and marine equipment in ocean environments, severely impacts shipping and underwater operations by increasing fuel consumption, maintenance costs, and corrosion risks, and by threatening marine ecosystem stability via invasive species transport. This study reports the development of a hydrogel-metal-organic framework (MOF)-quorum sensing inhibitor (QSI) antifouling coating on 304 stainless steel (SS) substrates. Inspired by mussel adhesion, a hydrophilic bionic hydrogel was first constructed via metal ion coordination. The traditional metal ion source was replaced with a zeolitic imidazolate framework-8 (ZIF-8) loaded with 2-(5H)-furanone (HF, a QSI) without altering coating formation. Physicochemical characterization using Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), the Brunauer–Emmett–Teller (BET) method, and the diffraction of x-rays (XRD) confirmed successful HF loading into ZIF-8 with intact crystal structures. Antifouling tests showed HF@ZIF-8 enhanced antibacterial inhibition against Staphylococcus aureus (97.28%) and Escherichia coli (>97%) and suppressed Chromobacterium violaceum CV026 pigment synthesis at 0.25 mg/mL (sub-growth concentration). The reconstructed PG/PVP/PEI/HF@ZIF-8 coating achieved 72.47% corrosion inhibition via synergistic anodic protection and physical shielding. This work provides a novel green approach for surface antifouling and drag reduction, highlighting MOF-loaded QSIs as promising additives to enhance the antifouling performance of hydrogel coatings, anti-corrosion performance, and QSI performance for sustainable marine engineering applications. Full article

Natural deep eutectic solvents (NADESs) have emerged as a promising eco-friendly alternative to petrochemicals for extracting plant metabolites. Considering that the demand for sustainable “green” ingredients for industrial applications is growing, those solvents are purported to develop extracts with interesting phytochemical fingerprints and biological activities. Given the interest in flavonoids from Chenopodium quinoa Willd. leaves, an efficient “green” extraction method was developed by investigating eight NADESs with defined molar ratios, i.e., malic acid-choline chloride (chcl)-water (w) (1:1:2, N1), chcl-glucose-w (5:2:5, N2), proline-malic acid-w (1:1:3, N3), glucose-fructose-sucrose-w (1:1:1:11, N4), 1,2-propanediol-chcl-w (1:1:1, N5), lactic acid-glucose-w (5:1:3, N6), glycerol-chcl-w (2:1:1, N7), and xylitol-chcl-w (1:2:3, N8). Rheological measurements of all NADESs confirmed their pseudoplastic behaviors. To improve the extraction processes, differential scanning calorimetry (DSC) allowed us to determine the maximum amount of water that could be added to the most stable NADES (N1, N2, N3, and N4; 17.5%, 20%, 10%, and 10% w/w, respectively) to lower their viscosities without disturbing their eutectic environments. The phytochemical compositions of NADES extracts were analyzed using high-performance thin-layer chromatography (HPTLC), and their free radical scavenging and α-amylase inhibitory properties were assessed using HPTLC-bioautography. N2, diluted with 20% of water, and N7 presented the best potential for replacing methanol for an eco-friendly extraction of flavonoids, radical scavengers, and α-amylase inhibitors from quinoa leaves. Their biological properties, combined with a good understanding of both thermal behavior and viscosity, make the obtained quinoa leaf NADES extracts good candidates for direct incorporation in nutraceutical formulations. Full article

Background/Objectives: Melanoma is one of the most aggressive forms of skin cancer and is frequently associated with the B-Raf⁶⁰⁰E mutation, which constitutively activates the MAPK signaling pathway. Although selective inhibitors such as Vemurafenib offer clinical benefits, their long-term efficacy is often hindered by resistance mechanisms and adverse effects. In this study, twelve phytochemicals from Brazilian green propolis were evaluated for their potential as selective B-Raf⁶⁰⁰E inhibitors using a computational approach. Methods: Physicochemical, ADME, and electronic properties were assessed, followed by molecular docking using the B-Raf⁶⁰⁰E crystal structure (PDB ID: 3OG7). Redocking validation and 500 ns molecular dynamics simulations were performed to investigate the stability of the ligand-protein complexes, and free energy calculations were then computed. Results: Among the tested compounds, Artepillin C exhibited the strongest binding affinity (−8.17 kcal/mol) in docking and maintained stable interactions with key catalytic residues throughout the simulation, also presenting free energy of binding ΔG of −20.77 kcal/mol. HOMO-LUMO and electrostatic potential analyses further supported its reactivity and selectivity. Notably, Artepillin C remained bound within the ATP-binding site, mimicking several critical interactions observed with Vemurafenib. Results: Among the tested compounds, Artepillin C exhibited the strongest binding affinity (−8.17 kcal/mol) and maintained stable interactions with key catalytic residues throughout the simulation. HOMO-LUMO and electrostatic potential analyses further supported its reactivity and selectivity. Notably, Artepillin C remained bound within the ATP-binding site, mimicking several critical interactions observed with Vemurafenib. Conclusions: These findings indicate that Artepillin C is a promising natural compound for further development as a selective B-Raf⁶⁰⁰E inhibitor and suggest its potential utility in melanoma treatment strategies. This study reinforces the value of natural products as scaffolds for targeted drug design and supports continued experimental validation. Full article