Sodium alginate is a hydrophilic polysaccharide, widely recognized for its biocompatibility, making it suitable for applications in the human body. Its growing use as a matrix for encapsulating hydrophobic molecules and in controlled drug release highlights its research potential. Cannabinoids, on the other hand, are generally hydrophobic; cannabidiol (CBD) stands out for its therapeutic properties, attracting significant interest in recent years. In this study, molecular dynamics simulations were used to investigate the interactions between sodium alginate and CBD in water and a simulated CaCl2 saline solution to assess their affinity and the potential of alginate as an encapsulation matrix. Both systems were evaluated under identical simulation conditions to observe interactions within the CBD-SA complexes. Molecular parameterization employed the OPLS-AA force field, with simulations running for 100 ns. The results revealed significant interactions in saline and aqueous environments, with differences suggesting the optimal physiological medium for CBD encapsulation. Overall, sodium alginate showed limitations in fully encapsulated CBD due to inconsistent interactions, although cases are highlighted where alginate combined with other compounds showed promising results.
During the last years, nanomaterials, such as silver nanoparticles (AgNPs), have revolutionized various areas due to their antimicrobial properties. However, their impact on human health in the short, medium, and long term has yet to be fully understood due to the variability in their sizes and the lack of standards that define a specific size and their biological impact. Specialized software can help develop mathematical models and predict the conditions necessary to produce AgNPs of a controlled size. These tools complement experimental techniques, facilitating physical-chemical characterization and contributing to a more precise regulation and safe use of AgNPs in various applications. This study aimed to determine the optimal conditions for the chemical synthesis of AgNPs of different sizes through the design of experiments (DOE) to optimize the synthesis conditions and to evaluate their effects in the NIH-3T3 cell line. A 24 DOE was carried out, varying the temperature, reaction time, concentration of the precursor agent, and concentration of the reducing agent, using the nanoparticle size as a response variable supported by the MiePlot software. AgNPs were characterized by ultraviolet-visible light absorption spectroscopy, dynamic light scattering, and transmission electron microscopy. It was possible to synthesize and characterize the AgNPs with a predominant size of 60 nm, which conditions were also complemented with the MiePlot
This study aimed to explore the potential of the Venturi tube as an innovative and scalable platform for preparing thymol-loaded chitosan nanoparticles (Tym-Ch-NPs) using the ionic gelation method. Chitosan and thymol was used as polymer and bioactive compound, respectively. Unlike conventional processes, the Venturi tube provides continuous and efficient mixing, enhancing mass transfer and process reproducibility, which are key challenges in nanoparticle production. The effects of recirculation rate, stabilizing and crosslinking agent concentrations were evaluated. The systems obtained showed particle size around of similar to 300 nm, polydispersity index similar to 0.3 and zeta potential similar to +30 mV. Encapsulation efficiency ranged from 18.5 to 67.5 %. The highest efficiency was obtained under the following conditions: stabilizer 3.0 % (w/v), tripolyphosphate 0.5 % (w/v) and recirculation rate 5.8 L/min. The transmission and backscattering profiles verified that the nanoparticles prepared showed slight flocculation, with a triangle BS < 10 %, but are considered stable due to their zeta potential. These findings highlight the novelty and importance of adapting the Venturi tube to ionic gelation, demonstrating its capacity to produce stable nanoparticles and include model drug with potential application in the pharmaceutical chemical industry in a reproducible and scalable manner.
Respiratory viral infections, including influenza, continue to pose a significant global health challenge, leading to seasonal epidemics every year. The 2009 outbreak, triggered by a new strain of the influenza A(H1N1pdm09) virus, marked the first influenza pandemic of the 21st century that resulted in over 200,000 fatalities across more than 214 countries. Presently, and despite the availability of vaccines and antiviral medications, the ongoing mutations of these viruses necessitates continuing the search for new and more effective antiviral treatments. Pentalinon andrieuxii, a vine native to the Yucat & aacute;n Peninsula, is traditionally used in Mayan medicine to treat snake bites and the skin lesions caused by cutaneous leishmaniasis. Current phytochemical knowledge of P. andrieuxii includes reports of tri-nor-sesquiterpenes, triterpenes, steroid derivatives, and sterols. However, to date, there are no reports on the antiviral activity of the extract or secondary metabolites from this plant. As part of our search for new antiviral metabolites from plants of the Apocynaceae family, we wish to report herein on the inhibition of the cytopathic effect of the semipurified fractions from the leaf extract of P. adrieuxii, when tested against the A/Yucatan/2370/09 (H1N1pdm09) strain of the influenza A virus, and the identification of polyphenolic metabolites in the bioactive fraction.
Treatment of 1,2,3-triazolium salts with equimolar amounts of silver oxide (in presence of potassium hexafluorophosphate) generates a series of bis-triazol-5-ylidene silver(I) complexes with the general formula [(MIC)2Ag]PF6 (MIC = triazol-5-ylidene). The new biscarbenic species have been fully characterized including FT-IR and NMR spectroscopies, melting points, and elemental analysis. The catalytic performance of the silver(I) complexes in the solvent free KA2 (ketone-alkyne-amine) coupling for the generation of propargylic amines and the A3 coupling (aldehyde, amine, alkyne) is investigated.
In this work, we prepared anatase TiO2 nanoparticles with octahedral bipyramidal shapes with different (001)/(101) ratio facets as photocatalysts for Congo red (CR) dye. The general method to prepare such nano-TiO2 photocatalysts involves a peptization step with HNO3 and hydrothermal treatment at different temperatures, making this a facile and friendly method to controllably synthesize TiO2 with octahedral bipyramidal shape and tuned (001)/(101) ratio free of capping surfactants or direction agent like HF. The photocatalytic activity of these anatase TiO2 nanoparticles was evaluated through CR dye photodegradation under UV light illumination. It was shown that all samples can present a photocatalytic activity, and the degradation efficiency and kinetics depend on nanoparticle size and (001)/(101) ratio facets.
Among the dithio-organophosphorus metal coordination compounds, dithiophosphonates have received significantly less attention than dithiophosphates and dithiophosphinates. This is partly due to the inherent difficulties in synthesizing phosphonates. Herein, we report the synthesis and characterization of four new organotin(IV) dithiophosphonate coordination compounds, bearing an O-cholesteryl substituent on phosphorus: [Me3Sn{S2P(O-cholesteryl)(4-MeOC6H4)}] (2), [Bu3Sn{S2P(O-cholesteryl)(4-MeOC6H4)}] ( (3), [Cy3Sn{S2P(O-cholesteryl)(4-MeOC6H4)}] ( (4), [Ph3Sn{S2P(O-cholesteryl)(4-MeOC6H4)}] ( (5). These compounds were obtained through the reaction between the triethylammonium salt of O O-3-O-3-/3 O-3-/3-cholest-5-en-3-yl)(4-methoxyphenyl)dithiophosphonate (1) and the corresponding triorganotin(IV) chlorides. The compounds were characterized using elemental analysis, IR spectroscopy, and NMR spectroscopy (1H, 13 13C, 31 31P, and 119 119Sn). Infrared spectra (solid-state) suggest that the Sn(IV) is coordinated in an anisobidentate mode. In solution, the 119 119Sn NMR chemical shifts indicate tetracoordination for 2 and 4 and pentacoordination for 3 and 5. Single-crystal X-ray analysis of 5 revealed an anisobidentate coordination mode of the dithiophosphonate and a highly distorted trigonal bipyramidal geometry around Sn(IV), closer to a trigonal bipyramid than to a square pyramid. The phosphorus atom is chiral and adopts the relative configuration R. The antibacterial test indicates that compound 5 exhibits antibacterial activity, while the others show no inhibition against any of the bacterial strains used.
This article presents the results of a study on carbon sorbents obtained from recycled polyethylene terephthalate (PET) and polyethylene (PE) waste. The research focused on analyzing the structural features and textural properties of the sorbents, as well as their adsorption capabilities. It was found that the specific surface area of sorbents derived from PET with the addition of oxidized graphite reached 318.76 m2/g, while similar materials based on PE achieved up to 420.47 m2/g. These parameters, combined with an increased volume of micropores and mesopores, significantly enhance adsorption efficiency, particularly in water purification applications. The addition of a pore-forming resulted in a further increase in specific surface area, reaching 825.99 m2/gfor PET-OG10 and 1011.78 m2/g for PE-OG10, making these materials particularly promising for adsorption processes. Experimental results confirmed that such carbon-based sorbents effectively remove heavy metals and organic pollutants from water due to their well-developed micro-and mesoporous structure. Thus, the findings of this study
In this study, natural dyes were extracted from two different cacti: Stenocereus sp. and Escontria chiotilla peel. The dyes were used as potential sensitizers for Dye-Sensitized Solar Cells (DSSCs). For Stenocereus sp. fruit, microfiltration and ultrafiltration processes were applied to obtain a purified sample and to investigate their effects on the photovoltaic response of DSSCs. The Escontria chiotilla peel extract was used directly. The chemical properties and stability of the dyes were investigated using UV-Vis spectroscopy, while FT-IR and XRD were used to identify the dye chemical composition and the structural features of working electrodes. Additionally, the photovoltaic properties of the fabricated devices were examined by measuring the J-V curves. It was found that the best performance was achieved using the Escontria chiotilla extract, yielding an efficiency of approximately 0.039 % due to the presence of chlorophyll as a sensitizer agent.
Synthetic plastics contribute to increase human comfort, but they also represent a huge pollution problem. One way to avoid contamination is with biodegradable plastics, such as PBAT [poly(butylene-adipate-coterephthalate)]. The controversy begins with the apparent negative effect of PBAT on plant growth, and also because it could cause behavioral abnormalities in zebrafish. Previous studies suggest that biodegradation products could be responsible for this. The potential toxicity of biodegradation products and PBAT can be analyzed through the binding energies with biomolecules such as guanine-cytosine (GC). This Density Functional Theory investigation analyzes the interaction of biodegradation products with GC. All compounds under study form stable systems with GC and may be toxic. These results are consistent with previous toxicity research which conclude that PBAT degradation products may be more toxic than PBAT microplastics.
Zn-MgO nanocomposites have attracted interest due to their antimicrobial potential against pathogens. The antimicrobial activity of ZnO/MgO mixed oxides with different ratios (1 %, 3 %, 5 % w/w) was evaluated against Escherichia coli, Enterococcus faecalis, Staphylococcus aureus, Salmonella paratyphi A, and Listeria monocytogenes. The nanomaterials were synthesized using the microwave method and characterized by FT-IR, XRD, and SEM, confirming the presence of Zn-O and Mg-O bonds, particle sizes ranging from 20 to 42 nm, and cubic/semiglobular morphologies. The results revealed that the addition of MgO influences the particle size and the MgO ratio used, with 1 % ZM being the most effective treatment. This study contributes to the development of new antimicrobial agents to combat the growing bacterial resistance.
An efficient formaldehyde (FA) detection system was developed through the functionalization of a glassy carbon electrode (GCE) with PtPd nanoparticles and CuO-doped ZnO (CZO) composite. A comprehensive suite of analytical techniques was employed to investigate the composite materials' morphology and electrocatalytic performance. The findings indicated that the bandgap energy and resistance value (Rct+ Rp) of PtPd/CZO nanoparticles (NPs) were 1.95 eV and 912.61 Omega, respectively, which are lower than those of CZO NPs. This indicates a higher surface electron transfer rate and enhanced catalytic properties for PtPd/CZO NPs. The electrocatalytic oxidation performance of the PtPd/CZO/GCE were thoroughly evaluated. The PtPd/Nafion/GCE sensor exhibited remarkable electrocatalytic performance toward formaldehyde electrooxidation within a 0.1 M sulfuric acid medium, showing a linear response between 50.0 and 7000.0 mu M along with a detection threshold of 5.8 mu M. This sensor offers exceptional stability and reliability, with its practical application value proven through experiences.
Dipsacus aspen essential oil (DEO) was encapsulated within a nanostructured lipid carrier (DEO-NLC), with chitosan (DEO-NLC-CS) subsequently applied as a surface coating. These carriers ' physicochemical and morphological properties, stability, in vitro release performance, and antioxidant activity were investigated. This study presents a new approach to address the challenges of Dipsacus essential oil's volatility and poor water solubility. The average diameter of DEO-NLC and DEO-NLC-CS were 68.90 +/- 1.18 and 119.40 +/- 1.40 nm, respectively, as determined by dynamic light scattering (DLS). Scanning electron microscope (SEM) and transmission electron microscope (TEM) confirmed both carriers were spherical-like coating structures, which confirmed the results of DLS. Attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) showed the successful physical capture of DEO in DEO-NLC and DEO-NLC-CS. The X-ray diffractogram of DEO-NLC and DEO-NLC-CS exhibited a wide high-intensity peak at 2 theta = 15 similar to 25 degrees, indicating that DEO was entrapped within NLC. It has been confirmed through differential scanning calorimetry (DSC) that the chitosan matrix successfully encapsulated DEO. In vitro release studies showed that both exhibited good sustained release properties. The antioxidant studies showed that blank NLC, DEO-NLC, and DEO-NLC-CS have good 1,1-diphenyl-2-picryl-hydrazyl radical (DPPH center dot) scavenging activities.
Immunotherapy has become a cornerstone in cancer treatment, with anti-PD-L1 antibodies effectively used across various cancers. Although these therapies have shown success, antibodies face limitations in bioavailability compared to low molecular mass compounds. An alternative strategy is to stabilize PD-L1 homodimers to prevent their immunosuppressive activity. The homodimer interface forms a tunnel-like cavity that can accommodate small molecules. However, no small drugs targeting PD-L1 homodimers have been approved for cancer treatment. Drug repurposing offers a promising approach to bridge this gap. In this study, we sought to identify potential PD-L1 inhibitors among FDA-approved drugs using virtual screening, followed by molecular docking, molecular dynamics simulations, and MM/PBSA binding energy calculations. Our results indicate that daclatasvir, an FDA-approved antiviral for hepatitis C, forms a stable and energetically favorable complex with the PD-L1 homodimer, suggesting it as a promising candidate for further investigation in cancer immunotherapy. Due to its symmetry, daclatasvir simultaneously interacts with both PD-L1 monomers in an equivalent manner, bridging the dimer interface. Its biphenyl core anchors at the center of the tunnel, the imidazole rings position at the entrances, and the pyrrolidine rings remain exposed to the solvent. Our indepth characterization of the binding mode of daclatasvir clarifies its binding mechanism, and recent experimental findings have also indicated that daclatasvir binds to PD-L1, supporting its potential in this new context.
This research evaluated styrene-butadiene-styrene (SBS) composites modified with varying concentrations of hydroxyapatite (HAP) synthesized from eggshells. Hydroxyapatite is a versatile material with diverse applications, including its use as an adsorbent. The study investigated the incorporation of HAP particles into an SBS matrix a melt blending method in a mixing chamber. The composites were analyzed by X-ray diffraction (XRD), optical microscopy, infrared spectroscopy, and mechanical tests. The results indicate that incorporating hydroxyapatite significantly enhances several characteristics of the SBS composites, as evidenced by structural changes observed in XRD, morphological features revealed by optical microscopy, and improvements in mechanical strength and chemical properties according to the infrared analysis performed. The SBS/HAP composites containing synthetic hydroxyapatite derived from eggshells a 120 % improvement in mechanical properties compared to the reference sample, with compatibility between the components observed in the microscopy images.
This study explores the chemical modification of natural cassava starch through acid hydrolysis and phosphation, evaluating the impact of these treatments on key physicochemical properties such as viscosity, gelatinization temperature, water solubility, and acidity index. The reaction parameters for each process were optimized, including HCl concentration, sodium tripolyphosphate (TPS) concentration, and reaction time, achieving optimal conditions of 0.5 N HCl for 1 h for acid hydrolysis and 0.1 % TPS for 1 h for phosphation. These parameters were selected for their efficiency and cost-effectiveness in terms of reagent consumption and processing time, resulting in a significant improvement in the physicochemical properties of the starch. Acid hydrolysis reduced the viscosity of the starch, indicating a change in its molecular structure, while the gelatinization temperature increased, suggesting enhanced thermal stability. Water solubility showed a substantial increase, indicating greater availability for different applications. Phosphation with sodium tripolyphosphate also improved solubility and the acidity index due to the introduction of phosphate groups. Together, these results demonstrate that both treatments are highly effective in modifying cassava starch, expanding its potential for use in industries such as food, bioplastics, and pharmaceuticals, where the improved properties can offer new opportunities for the development of innovative products.
Rational structural design is crucial for achieving superior sodium storage performance in anode materials for Na-ion batteries. Although cost-effective coal-based carbon materials are highly attractive, their diverse structures often lead to poor performance during the Na/Na+ process. In this study, lignite-based activated carbon/NiFe2O4 nanofiber composites were synthesized using a simple low-temperature co-precipitation method at 100 degrees C. ZnCl2 and KOH were selected as activating agents for fabricating activated carbons from raw lignite sources. By employing different structural models, the estimated crystallite size of the lignite-based activated carbon ranges from 41 to 47 nm, while the range for NiFe2O4 nanofiber incorporation is between 95 and 143 nm. The Raman spectrum of the samples confirms sharp D, G, and shallow 2D bands of activated carbon located at similar to 1340, 1580, and 2700 cm(-1), respectively. The presence of sulfur and silicon residues in the activated carbon structure hinders sodium ion transport. The reduction of silicon content and the elimination of sulfur, combined with the incorporation of NiFe2O4 fibers and the creation of additional active zones, enhances the electrochemical performance by providing more Na-storage sites. The results indicate that the lignite-based activated carbon/NiFe2O4 nanofiber composites exhibit improved rate performance compared to individual lignite-derived activated carbons.
This study investigated the flavonoid content and (3-lactamase inhibitory activity of three Sedum sediforme extracts: crude (CrE), chloroform (ChE), and ethyl acetate (EAe). Total flavonoids were quantified using AlCl3 complexation, and HPLC analysis revealed quercetin (36.52 %) and gallic acid (24.11 %) as the predominant compounds in CrE. Enzymatic assays showed that CrE exhibited the highest (3-lactamase inhibition, followed by ChE and EAe. In addition, an in silico analysis was conducted to explore the molecular interactions between phenolic compounds from S. sediforme and various (3-lactamase enzymes. Seventeen phenolic constituents were identified by HPLC, with notable levels of caffeic acid (6.65 %), hesperetin (6.17 %), syringic acid (5.47 %), kaempferol (4.05 %), and rutin (3.83 %). Threedimensional structures of these compounds were obtained from PubChem, optimized using Avogadro, and docked against four (3-lactamase targets-TEM-1 (PDB: 1NYM), NDM-1 (PDB: 4EXS), AmpC (PDB: 1C3B), and OXA-48 (PDB: 7KHQ)-via AMDock. Docking results revealed strong binding affinities, including quercetin with TEM-1 (-8.9 kcal/mol), rutin with AmpC (-9.3 kcal/mol) and NDM-1 (-6.79 kcal/mol), and gallic acid with OXA-48 (-7.45 kcal/mol). Interaction profiling using BIOVIA Discovery Studio confirmed hydrogen bonding, hydrophobic interactions, and steric complementarity. A significant correlation was found between compound concentration and binding energy for TEM-1 (p = 0.023) and AmpC (p = 0.010). Pharmacokinetic predictions from Swiss ADME showed that quercetin and gallic acid satisfy Lipinski's Rule of Five, indicating good oral bioavailability, whereas rutin does not. BOILED-Egg analysis predicted blood-brain barrier permeability for quercetin and gallic acid. Toxicity predictions using ProTox-II revealed potential organ-specific toxicities among top ligands.
Herein, the structure, stability, reactivity, and biological activity of recently synthesized thiazolecontaining compounds are evaluated using density functional theory (DFT), molecular docking, and molecular dynamics (MD) techniques. All the selected thiazolecontaining compounds are optimized using DFT (B3LYP/def2-TZVPP) method. The DFT reactivity parameters such as energy gap, chemical hardness, chemical potential, ionization potential, electron affinity, electronegativity, softness, and electrophilicity index are calculated. Our calculations indicate that the thiazolecontaining compound M1 shows significant structural stability and reactivity. Our physicochemical and pharmacokinetic studies suggest that the selected thiazolecontaining compounds possess a drug-like nature. The antibacterial, anticancer, anticholinergic, and antifungal activity of the selected thiazole-containing compounds are investigated using molecular docking and dynamics methods. Our docking studies revealed that M1 shows higher binding affinity with the selected protein targets, which confirms their biological activity. Similarly, M6, M9, and M10 possess lesser binding energy among the selected thiazole-containing compounds. Our MD simulations show that the ligand M1 strongly interacts with the 1M17 protein. shows higher binding affinity with the selected protein targets, which confirms their biological activity. Similarly, M6, M9, and M10 possess lesser binding energy among the selected thiazole-containing compounds. Our MD simulations show that the ligand M1 strongly interacts with the 1M17 protein. This is further evidence that the ligand M1 is a promising candidate for the development of new drugs against deadly pathogens.
This study investigates the antimalarial potential of coffee extracts exploring their relationship with roasting, absorption, effectiveness, and hemozoin production, while also identifying flavonoids and phenolic compounds. Research on the antimalarial properties of coffee extracts is crucial for developing new therapies. Coffee extracts could provide a natural and accessible source and understanding the effects of the roasting process can optimize their efficacy. Water extracts were obtained from both green and roasted coffee beans subjected to varying roasting times. The effectiveness of the extracts was measured by the absorption of dissolved beta- hematin at a wavelength of 405 nm. Chromatographic analysis using high-performance liquid chromatography (HPLC) was employed to separate and detect flavonoids and phenolic compounds within the extracts. Specific compound identification was achieved by comparing retention times and UV spectrum wavelengths of standards and samples. The study found that the absorption of coffee extracts was inversely correlated with their effectiveness, indicating that lower absorption corresponds to higher effectiveness. Green coffee water extracts exhibited limited efficacy, while roasted extracts demonstrated the highest efficacy. Chromatographic analysis identified flavonoids and phenolic compounds. Overall, the study reveals the antimalarial potential of coffee extracts, with extract effectiveness inversely related to absorption and inhibitory effects on hemozoin production. Chrysin as well as Galangin were identified as key constituents, highlighting their potential in antimalarial therapies. Further research is needed to understand their mechanisms of action.
