Search Results (146)

Using density functional theory (M06-2X-D3/def2-TZVP), we investigated the 1,2-addition reactions of NH₃ with a series of heavy imine analogues, G13=P-Rea (where G13 denotes a Group 13 element; Rea = reactant), featuring a mixed G13–P–Ga backbone. Theoretical analyses revealed that the bonding nature of the G13=P moiety in G13=P-Rea molecules varies with the identity of the Group 13 center. For G13=B, Al, Ga, and In, the bonding is best described as a donor–acceptor (singlet–singlet) interaction, whereas for G13=Tl, it is characterized by an electron-sharing (triplet–triplet) interaction. According to our theoretical studies, all G13=P-Rea species—except the Tl=P analogue—undergo 1,2-addition with NH₃ under favorable energetic conditions. Energy decomposition analysis combined with natural orbitals for chemical valence (EDA–NOCV), along with frontier molecular orbital (FMO) theory, reveals that the primary bonding interaction in these reactions originates from electron donation by the lone pair on the nitrogen atom of NH₃ into the vacant p-π* orbital on the G13 center. In contrast, a secondary, weaker interaction involves electron donation from the phosphorus lone pair of the G13=P-Rea species into the empty σ* orbital of the N–H bond in NH₃. The calculated activation barriers are primarily governed by the deformation energy of ammonia. Specifically, as the atomic weight of the G13 element increases, the atomic radius and G13–P bond length also increase, requiring a greater distortion of the H₂N–H bond to reach the transition state. This leads to a higher geometrical deformation energy of NH₃, thereby increasing the activation barrier for the 1,2-addition reaction involving these Lewis base-stabilized, heavy imine-like G13=P-Rea molecules and ammonia. Full article

Background/Objectives: We previously demonstrated that nilotinib can sufficiently enter the brain to pharmacologically inhibit discoidin domain receptors (DDR)-1 in patients with Parkinson’s and Alzheimer’s disease. We primarily hypothesized that nilotinib is safe, and may alter disease-related biomarkers to improve, motor, cognitive and/or behavioral features in dementia with Lewy bodies (DLB). Methods: Forty-three participants were randomized 1:1 into nilotinib, 200 mg, or matching placebo in a single-center, phase 2, randomized, double-blind study. Study drug was taken orally once daily for 6 months followed by one-month wash-out. Results: Of 43 individuals enrolled, 14 were women (33%); age (mean ± SD) was 73 ± 8.5 years. Nilotinib was safe and well-tolerated, and more adverse events were noted in the placebo (74) vs. nilotinib (37) groups (p = 0.054). The number of falls were reduced in the nilotinib (six) compared to placebo (21) group (p = 0.006). Cerebrospinal fluid homovanillic acid, a biomarker of dopamine levels, was increased (p = 0.004), while the ratio of pTau181/Aβ42 was reduced (p = 0.034). The Alzheimer’s Disease Assessment Scale—cognition 14 improved by 2.8 pts (p = 0.037), and no differences were observed in Movement Disorders Society–Unified Parkinson’s Disease Rating Scale parts II and III. However, part I (cognition) improved (p = 0.044) in nilotinib compared to placebo. Conclusions: Nilotinib demonstrates favorable safety, biomarkers, and efficacy outcomes in patients with DLB supporting further trials in DLB or advanced Parkinson’s disease with dementia. Full article

Background:Cenostigma bracteosum (Tul.) Gagnon & G.P. Lewis (Fabaceae), popularly known as “catingueira”, is a plant widely distributed in the Caatinga biome, which comprises 11% of the Brazilian territory. While this species is of interest given local knowledge, formal reports are lacking in the literature, warranting targeted investigation. This study aimed to prepare and characterize a hydroethanolic extract of C. bracteosum leaves, prepare carbopol gels containing the extract, and evaluate their cytotoxicity and antibacterial activity against Staphylococcus aureus and Escherichia coli. Methods: The initial extract was prepared in an ultrasonic bath using ethanol/water (70:30, v/v). The extract (1 mg/mL) was analyzed by liquid chromatography coupled with mass spectrometry (UHPLC-MS/MS). Carbopol-based gels containing 1% and 3% of C. bracteosum extract were prepared and characterized in terms of pH, conductivity, spreadability, and rheology. The cytotoxicity was determined by the MTT method using MC3T3-E1 pre-osteoblast cells and L929-CCL1 fibroblast cells. The antibacterial activity of the extract and gels was evaluated using the agar diffusion method against S. aureus and E. coli. Results: The C. bracteosum leaves extract demonstrated antibacterial activity against S. aureus and E. coli, were not cytotoxic for the assessed cells at concentrations up to 100 μg/mL, and its analysis by UHPLC-MS/MS allowed the annotation of 18 metabolites, mainly of the phenolic acid and flavonoids glycoside classes, together with a biflavonoid. The prepared gels remained stable over the 30-day post-production analysis period. Conclusions: These findings provide a better understanding of the chemical diversity of the secondary metabolites of a common Caatinga biome species—C. bracteosum—specifically present in leaves hydroethanolic extract and gel formulation adapted for skin application with activity against S. aureus. Full article

Solid Fe catalysts supported on SiO₂ with Lewis and Brönsted acidity were synthesized using sol–gel methodology. FTIR spectroscopy, XRD, Raman spectroscopy, BET isotherms, and SEM characterized the materials. Subsequently, they were used to dehydrate xylose to obtain furfural. It was observed that increasing the metal loading from 0.5% to 1.5% by mass increases the selectivity of furfural up to 40.09%. In addition, the calcination temperature influenced the conversion because materials calcined at 450 °C presented higher xylose conversion than those calcined at 750 °C. Finally, the employed catalysts were active and effective in obtaining furfural from hydrolysates via hydrothermal treatments of a coffee crop’s residual biomass, producing an average of 9.11 mg/g of furfural per gram of biomass. Full article

This study examines a catalyst based on graphitic carbon nitride (g-C₃N₄) for synthesizing glycerol carbonate through the coupling reaction of glycerol and CO₂. In this research, we focus on simultaneously improving CO₂ emission reduction and glycerol valorization by co-doping g-C₃N₄ with phosphorus (P), sulfur (S), magnesium (Mg), and lithium (Li) for a better catalytic performance. The catalysts were prepared through a one-step thermal condensation process and characterized using XRD, SEM, TGA, FTIR, and nitrogen adsorption–desorption techniques. The co-doping further enhanced the surface chemical properties, Lewis acidity, basicity, and thermal stability, evidenced by the lower crystallinity, wider pore, and better catalytic performance as assessed through glycerol carbonylation reaction, optimized using a Box–Behnken design. The MgPSCN catalyst exhibited the highest glycerol conversion (68.72%) and glycerol carbonate yield (44.90%) at 250 °C, using 50 mg catalyst and 10 bar pressure. The model accuracy was validated by ANOVA (R² > 0.99; p values < 0.0001). The results indicated that doping significantly enhanced the catalytic performance, most likely due to improved electron charge transfer and structural distortions within the g-C₃N₄ framework. Such a process highlights the potential of co-doped g-C₃N₄ catalysts for the sustainable glycerol utilization and valorization of CO₂ through a scalable pathway toward green chemical synthesis—an approach that comes in line with worldwide decarbonization goals. Full article

In this study, Bi₂MoO₆ nanoflowers with different molybdenum sources were in situ grown on the surface of g-C₃N₄ nanosheets (OCN) by a simple one-step solvothermal method. The effects of doping and different molybdenum sources on the photocatalytic degradation and bactericidal activity of Bi₂MoO₆/OCN were discussed. Among them, the solvothermal preparation of P-Bi₂MoO₆/OCN using phosphomolybdic acid as molybdenum source can make up for the shortcomings caused by the destruction of OCN structure by generating more lattice defects to promote charge separation and constructing Lewis acid/base sites to effectively improve the photocatalytic performance. In addition, by adding phosphoric acid to increase the P-doped content, more exposed alkaline active sites are induced on the surface of P-Bi₂MoO₆/OCN, as well as larger specific surface area and charge transfer efficiency, which further improve the photocatalytic performance. Finally, the optimized 16P-Bi₂MoO₆/OCN showed a degradation rate of 99.7% for 20 mg/L rhodamine B (RhB) within 80 min under visible light, and the antibacterial rates against E. coli, S. aureus and P. aeruginosa within 300 min were 99.58%, 98.20% and 97.48%, respectively. This study provides a reference for optimizing the synthesis of environmentally friendly, solar-responsive, photocatalytic sterilization materials from the perspective of preparation, raw materials and structure. Full article

The lactic acid (LA) production from corn stover using Lewis acid catalysts was optimized. Initially, an equimolar mixture of Al(III)/Sn(II) was used as a catalytic system at 190 °C with 5 wt% biomass. Increasing the catalyst concentration led to higher LA production, showing the optimal results at 16 mM. A low catalyst concentration mainly produced furfural and HMF, dehydration products from the corn stover sugars. Higher catalyst concentration increased LA yield but also produced the degradation of the glucose dehydration products into levulinic and formic acids, reducing LA selectivity. Al(III) was essential for LA formation, while Sn(II) was less effective due to its lower solubility, shown by the presence of Sn(II) in the solid residue after treatments. A total of 16 mM Al(III) yielded the highest LA levels at 190 °C, 7.4 g/L, and 20.7% yield. Increasing the temperature to 210 °C accelerated the LA production while also achieving the lowest energy consumption, which was 0.47 kWh/g LA at the highest LA production point. However, longer treatments at this temperature caused LA degradation. AlCl₃ has been identified as an ideal catalyst for biomass conversion to LA, being inexpensive and low in toxicity. Full article

Myasthenia gravis (MG) is an autoimmune di sease characterized by muscle weakness. Experimental autoimmune myasthenia gravis (EAMG) serves as an animal model for MG research. Despite advancements in EAMG modeling, limited drug absorption and variability in disease manifestation among animals resulted in a low success rate of model induction. This study aimed to optimize and standardize the modeling process by exploring different induction conditions to improve success rates. We employed female Lewis rats and C57BL/6 mice to compare their sensitivity to model induction and applied a controlled variable approach to acetylcholine receptor (AChR) and H37Ra dosage, mixing time, and injection sites. Results showed that Lewis rats were more suitable than C57BL/6 mice, and 75 µg AChR peptides were more effective than 50 µg. The immune-boosting effect of 1 mg H37Ra Mycobacterium tuberculosis was weaker than 2 mg. While drug mixing time had little impact, increasing injection sites on backs and including foot pads injection, significantly improved drug absorption. Full article

Background: Cancer remains a leading cause of morbidity and mortality worldwide. According to the World Health Organization (WHO), lung cancer is the most prevalent type of cancer among both men and women. Despite the various pharmacological and biological treatments available for lung cancer, their effectiveness has often fallen short, and the side effects can be severe. Therefore, there is an ongoing need to identify and develop novel compounds with enhanced anti-tumor efficacy and improved safety profiles. Research has shown that fluoroquinolone derivatives exhibit a broad cytotoxic spectrum comparable to other drugs used in clinical chemotherapy. Objective: The aim of this work was to synthesize and evaluate the cytotoxic, anti-proliferative, and anti-tumor effects of FQB-1, a novel fluoroquinolone derivative. Results: In silico molecular docking analysis demonstrated a strong interaction between FQB-1 and human topoisomerase, with a binding affinity score of –9.8 kcal/mol. In vitro cytotoxicity and anti-proliferative assays were conducted using the Lewis Lung Carcinoma (LLC) cell line. FQB-1 was tested at concentrations of 2.5, 5.0, 25.0, 50.0, 100.0, and 150.0 µg/mL. Significant cytotoxic and anti-proliferative effects were observed at concentrations of 50–150 µg/mL after 24 h of treatment. To evaluate FQB-1′s efficacy in vivo, a syngeneic tumor model was established in C57BL/6 mice. Treatment with FQB-1 (100 mg/kg) resulted in a marked reduction in tumor volume compared to the untreated control group. Histopathological analysis of tumor tissues from treated animals revealed a decrease in mitotic index and an increase in necrotic regions, indicating compromised tumor viability. Conclusions: FQB-1 exhibits cytotoxic and anti-proliferative effects and can reduce tumor growth while compromising tumor viability. Full article

Rheumatoid arthritis (RA) is a chronic autoimmune disease characterized by joint inflammation and systemic involvement. This study investigates the therapeutic potential of oral hyaluronan (HA) with different molecular weights (SHA: 0.99 MDa and VHA: 1.73 MDa) as monotherapy and in combination with methotrexate (MTX) in a preclinical adjuvant arthritis (AA) model in Lewis rats. The aim was to evaluate the impact of these treatments on biometric, inflammatory, and oxidative stress parameters. The preliminary study tested two doses of HA (0.5 mg/kg and 5 mg/kg), and the pivotal study focused on the combination of 0.5 mg/kg HA with 0.3 mg/kg MTX. Based on our experimental findings on combined therapy, the MTX + SHA combination demonstrated superior efficacy compared to MTX + VHA and MTX monotherapy. Specifically, the MTX + SHA regimen significantly promoted weight gain and reduced hind-paw volume in all monitored experimental days. This treatment markedly reduced plasmatic IL-17A levels (day 21) and GGT activity in both the spleen and joints (day 28), showing the most pronounced effects among all groups, including the MTX monotherapy group. The MTX + VHA combination showed a therapeutic response comparable to MTX alone, indicating no additional benefit. These findings suggest a superior efficacy of the MTX + SHA combination in comparison to other studied treatments. The overall efficacy can be ranked as: MTX ≈ MTX + VHA < MTX + SHA. Full article

The catalytic esterification of levulinic acid (LA) to methyl levulinate (ML) was investigated using copper molybdate (Cu₃(MoO₄)₂(OH)₂) as a heterogeneous catalyst. The catalyst, synthesized via chemical precipitation, exhibited a monoclinic structure with self-assembled nanoplates forming spherical mesostructures. Structural characterization confirmed its high crystallinity, while textural analysis revealed a BET surface area of 70.55 m² g⁻¹ with pore sizes in the nanometric range (1–6 nm). The catalytic performance was systematically evaluated under varying reaction conditions, including temperature, catalyst dosage, reaction time, methanol-to-LA molar ratio, alcohol type, and catalyst reusability. Optimal conversion of 99.3% was achieved at 100 °C, a 1:20 methanol-to-LA molar ratio, 5% catalyst loading, and a reaction time of 4 h. Comparative analysis with other heterogeneous catalysts demonstrated superior efficiency and stability of Cu₃(MoO₄)₂(OH)₂, with minimal activity loss over four reuse cycles (final conversion of 77.1%). Mechanistic insights suggest that its high activity is attributed to Lewis and Brønsted acid sites, facilitating efficient esterification. This study underscores the potential of copper molybdate as a sustainable and recyclable catalyst for biofuel additive synthesis, advancing green chemistry strategies for biomass valorization. Full article

This study addresses the dual challenges of water pollution and waste management by exploring the valorization of chicken bone biomass in native (NBio) and calcined (CBio) forms as biosorbents for dye removal. Basic fuchsine (BF) and methylene blue (MB) were selected as model pollutants, and adsorption was assessed under varying operational conditions. Characterization using Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and X-ray diffraction (XRD) showed that calcination improved crystallinity, eliminated organic impurities, and increased surface area (247 m²/g for NBio vs. 370 m²/g for CBio). Adsorption tests revealed higher performance for CBio, with maximum adsorption capacities of 100 mg/g (BF) and 142.85 mg/g (MB) based on the Langmuir isotherm, while NBio with maximum adsorption capacities of 111 mg/g (BF) and 111.11 mg/g (MB) followed the Freundlich model. Adsorption kinetics indicated pseudo-second-order behavior, suggesting chemisorption. The possible interactions between dyes and the biosorbent are hydrogen bonding, electrostatic interactions, and Lewis acid–base interactions. Thermodynamic analysis highlighted exothermic behavior for NBio and endothermic, entropy-driven adsorption for CBio, with both processes being spontaneous. A decision tree with Least Squares Boosting (DT_LSBOOST) provided accurate predictions (R² = 0.9999, RMSE < 0.003) by integrating key parameters. These findings promote chicken bone biomass as a cost-effective, sustainable biosorbent, offering promising potential in wastewater treatment and environmental remediation. Full article

To overcome the limitations of conventional catalysts in sterically hindered esterification reactions, a radio frequency (RF) plasma-modified $\mathrm{S}{\mathrm{O}}_4^{2-}$/${\mathrm{S}}_2{\mathrm{O}}_8^{2-}$/SnO₂-Al₂O₃ solid superacid catalyst was synthesized via sol-gel and impregnation, followed by RF plasma treatment and calcination. Comprehensive characterization revealed that the RF plasma modification endowed the catalyst with a uniform particle distribution (4.32 nm average size), larger specific surface area (104.44 m²·g⁻¹), elevated total acid content (142.86 μmol·g⁻¹), and increased oxygen vacancy concentration (16.4%), compared to the conventional sol-gel–impregnation–calcination-prepared catalyst. The RF plasma-modified $\mathrm{S}{\mathrm{O}}_4^{2-}$-${\mathrm{S}}_2{\mathrm{O}}_8^{2-}$/SnO₂-Al₂O₃ was subsequently applied to perform the esterification reaction of Tyr, with a higher steric hindrance. Mechanistic studies indicated that the plasma-induced surface etching and electronic redistribution/intensified electron-withdrawing capability of $\mathrm{S}{\mathrm{O}}_4^{2-}$/${\mathrm{S}}_2{\mathrm{O}}_8^{2-}$ groups synergistically strengthened Brønsted/Lewis acidity. For the esterification of tyrosine—a sterically demanding substrate—the modified catalyst achieved a 92.1% methyl tyrosine yield under the optimized conditions (180 °C, 0.8 MPa N₂, 6 h), where the catalyst exhibited a better mechanical strength and better lifetime with five cycles. This work not only provides a scalable plasma-assisted strategy for tuning solid superacids but also establishes an eco-friendly alternative to traditional catalysts, and was applied to the esterification reactions of some high-steric-hindrance substrates. Full article

The objective of this study was to evaluate the catalytic performance of commercial Nb₂O₅, supplied by CBMM, in the production of biodiesel by transesterification and esterification, using different feedstocks (soybean, corn, sunflower, and waste oils) and both methyl and ethyl routes. For this, the catalyst was characterized in terms of its crystal structure by X-ray diffraction (XRD), specific surface area using the Brunauer–Emmett–Teller (BET) technique, thermal stability by thermogravimetric analysis (TGA), morphology by scanning electron microscopy (SEM), acidity by ammonia desorption at programmed temperature (TPD-NH₃), and catalytic activity by gas chromatography. The results from the structural analyses indicated that Nb₂O₅ has a single monoclinic phase and a morphology consisting of irregular agglomerates. The specific surface area was 1.3 m²/g, and its density was 4.639 g/cm³. The thermogravimetric analysis showed that the material has thermal stability, maintaining its structural integrity up to temperatures as high as 1000 °C. The total acidity reached 301 μmol NH₃/g, indicating the presence of Brønsted and Lewis acidic sites. In catalytic tests, Nb₂O₅ showed higher efficiency in the methyl route, achieving an initial conversion of 96.43% in esters with soybean oil, outperforming other feedstocks. However, catalyst reuse over five cycles revealed a progressive decrease in catalytic activity, possibly due to blocking active sites by adsorbed products, as confirmed by FTIR and XRD analyses conducted on the catalyst. Despite decreased activity after the cycles, the catalyst maintained its crystal structure, indicating structural stability. These results demonstrate the potential of Nb₂O₅ as a heterogeneous catalyst for biodiesel production, particularly with the methyl route and high-quality oils. This study highlights the relevance of Nb₂O₅ in biodiesel synthesis, contributing to sustainable practices and technological advancement in the renewable energy sector. Full article

Parkinson’s disease (PD) is characterized by widespread distribution of Lewy bodies, which are composed of phosphorylated and aggregated forms of α-Synuclein (α-Syn), in the brain. Although the accumulation and propagation of α-Syn contribute to the development of PD, the involvement of the blood–brain barrier (BBB) in these processes remains unknown. Pericytes, one of the cell types that constitute the BBB, degrade various forms of α-Syn. However, the detailed mechanisms involved in α-Syn degradation by pericytes remain poorly understood. Therefore, in this study, we aimed to determine the ability of the BBB-constituting cells, particularly primary cultures of rat pericytes, brain endothelial cells, and astrocytes, to degrade α-Syn. After α-Syn uptake by the cells, intracellular α-Syn decreased only in pericytes. This pericyte-specific α-Syn decrease was inhibited by an autophagy inhibitor, bafilomycin A1, and a proteasome inhibitor, MG132. siRNA-mediated knockdown of degradation enzymes or familial PD-associated genes, including cathepsin D, DJ-1, and LRRK2, did not affect α-Syn clearance in pericytes. However, pharmacological inhibitors of Akt, ERK, and p38 MAPK inhibited α-Syn degradation by pericytes. In conclusion, our results suggest that α-Syn degradation by pericytes is mediated by an autophagy–lysosome system and a ubiquitin–proteasome system via α-Syn-activated Akt, ERK, and p38 MAPK signaling pathways. Full article