Abstract in English:

Analysis of olive oil coloration using ultraviolet-visible (UV-Vis) spectroscopy is an efficient technique for detecting adulterations, offering advantages over traditional methods like gas chromatography (CG) and high-performance liquid chromatography (HPLC) in terms of cost, time, and expertise. The development of a method that integrates fatty acid composition and spectral properties into a portable analytical technique, such as smartphone-based digital image analysis, can enhance cost-effectiveness and environmental friendliness in food quality control. This study aimed to establish this relationship using common dimension analysis (ComDim) on authentic and adulterated extra virgin olive oil (EVOO) samples. Commercially available EVOOs were mixed with refined soybean oil, showing a correlation of 79.18% between techniques for detecting adulterations exceeding 20%. Refined soybean oil was associated with fatty acids stearic, α-linolenic, γ-linolenic, behenic, and the B (blue) color channel, while authentic EVOO samples were correlated with fatty acids palmitic, palmitoleic, 7-hexadecenoic, vaccenic, oleic, arachidic, and with absorbance at 456 nm.

Abstract in English:

In this work, a novel crosslinked poly(styrene-co-divinylbenzene) (PS-DVB) microspheres containing polystyrene (PS) brushes were produced by combining surface-initiated atom transfer radical polymerization (SI-ATRP) and functionalization with trimercaptotriazine (TMT) groups. Two different surface initiators were used: bromoacetyl and chloromethyl groups, followed by functionalization with TMT groups via nucleophilic substitution. The resins were characterized by Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and surface analysis by N2 adsorption. The FTIR and TGA results confirmed the efficiency of the chemical modifications and increased the thermal stability of the modified resins. The modified microspheres with sizes ranging from 100 to 250 μm maintained their spherical shape and increased pore volume and size. Therefore, the resins produced have the potential for applications that require high adsorption efficiency and chemical functionality, such as in the purification of pharmaceutical compounds and removal of potentially toxic metals.

Abstract in English:

The Cerrado is increasingly threatened by deforestation, mainly due to expanding livestock and agriculture. To counteract this trend, the valorization of native fruits such as cagaita and mamacadela is crucial. Several studies highlight their high added value and technological potential, particularly as rich sources of essential fatty acids. This study aims to evaluate the physicochemical composition and fatty acid profile of cagaita and mamacadela pulp and seeds. Both parts underwent physicochemical analysis, fatty acid profiling via gas chromatography, and nutritional quality index calculations. Cagaita (both pulp and seed) was notable for its high concentration of monounsaturated fatty acids (MUFA), mainly oleic acid. Its pulp stood out due to its high omega-3 content, low omega-6 to omega-3 ratio, and low thrombogenicity index, suggesting significant antioxidant potential and a valuable source of essential fatty acids. Both fruits and their seeds demonstrated great potential for commercial applications in the food industry due to their antioxidant properties and nutritional benefits. Their high-value compounds, including oleic, linoleic, and linolenic acids, could be utilized in pharmaceutical and cosmeceutical industries.

Abstract in English:

Cyclooxygenase-1 (COX-1) has been implicated in neuroinflammation, particularly in conditions like Alzheimer’s disease, where it is upregulated in activated microglia near inflammatory sites. This suggests the significant role of COX-1 in neurodegenerative processes and positions it as a promising target for therapeutic intervention, with selective COX-1 inhibitors showing potential to reduce neuroinflammation and improve cognitive function. In this study, a chemical feature-based pharmacophore model was developed on the co-crystal ligand (W8M) of COX-1 to conduct the virtual screening of nine commercial databases, resulting in 807 hits that were further subjected to molecular docking to find the binding affinities with COX-1 protein. The binding affinities of the hits were analyzed and compounds in the range of -11.27 to -10.47 kcal mol-1 were selected for further analysis. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) analysis filtered out four compounds whose binding poses were analyzed for the protein-ligand complex stability by MD (molecular dynamics) simulation. Simulation results revealed that the selected compounds remained closely bound to protein indicating that they can act as lead compounds to control the biological activity of COX-1. However, further in vitro investigation is required to test the biological efficacy of the reported compounds.

Abstract in English:

Synthesis, characterization, and antitubercular activity of three silver(I) complexes with 4,7-dichloroquinoline (C9H5Cl2N, DCQ), 2,2’-bipyridine (C10H8N2, Bpy) and triphenylphosphine (C18H15P, PPh3) are presented. Complex 1 was formulated as [Ag(H2O)(DCQ)2(μ-ONO2)Ag(NO3)(DCQ)2], 1:2 M:L1 molar ratio, L1 = DCQ. Complexes 2 [Ag(NO3)(DCQ)(Bpy)] and 3 [Ag(NO3)(DCQ)(PPh3)]2 exhibit 1:1:1 M:L1:L2 molar ratio, where L2 = Bpy or PPh3. All compounds were analytically, spectroscopically, and structurally characterized. The crystal and molecular structures of complexes 1 and 3 were determined by conventional single-crystal X-ray diffraction, while the crystal structure of 2 was elucidated using laboratory powder diffraction method. Elemental analyses, conductometry, infrared (IR), Raman, UV-Vis, and 1H, 13C{1H}, 31P{1H}, {1H-15N} heteronuclear multiple bond correlation (HMBC) nuclear magnetic resonance (NMR) spectroscopies, along with 1H NMR T1 relaxation time measurements, corroborate the proposed formulas. Complex 3, in the solid state, was found to contain significant residual solvents (CH3OH and CH3CN). Consequently, its desolvation process was investigated using IR microscopy and X-ray powder diffraction. In vitro biological assays against Mycobacterium tuberculosis H37Rv (ATCC 27294) were performed for all compounds. Complexes 1 and 3 shown the lowest concentration of the antibiotic at which 90% of the isolates are inhibited (MIC90) of 7 ± 1 and 14 ± 3 µg mL-1, suggesting their potential as antimycobacterial agents, in contrast, assays indicate lower activity for compound 2 against the evaluated strains.

Abstract in English:

The production of truly sustainable biofuels involves many challenges, from the choice of raw materials to the rational use of reagents and catalysts. In the present study, the catalytic fast micro-pyrolysis of a model fatty molecule myristic acid was performed over fresh and equilibrium Fluidized Catalytic Cracking (FCC) catalysts, containing two different levels of rare earth (RE), and two reaction bed geometries. The fresh catalyst with high RE exhibited complete conversion and 92% selectivity to hydrocarbons, which can be used for gasoline, kerosene, or diesel-like biofuels. The product composition included 42.9% aromatics, 29.1% olefins, and 21% saturated molecules. In similar conditions, the fresh low RE catalyst reached a conversion of 68.8% with 52% selectivity. The same catalysts in the equilibrium state exhibited good production of hydrocarbons, in some cases almost comparable to the fresh catalysts, despite exhibiting a lower myristic acid conversion. By integrating insights into catalyst performance and reaction dynamics, this work innovates by incorporating two important ecological approaches, proposes the reuse of the most consumed catalyst in the world, generating 400,000 metric tons of solid residue per year worldwide, and points out the possibility of obtaining tailor-made products, which will be used in the composition of green fuels.

Abstract in English:

Neglected Tropical Diseases often receive insufficient attention and investment from the pharmaceutical industry despite their significant global health burden. Among these diseases, Chagas disease affects approximately 8 million people worldwide, with Trypanosoma cruzi (T. cruzi) identified as its causative agent. Cruzain (Cz) enzyme plays a critical role in the life cycle of T. cruzi and serves as a validated molecular target for developing new therapeutic compounds. This study aimed to identify potential Cz inhibitors using a molecular database and advanced computational techniques. The compounds were first screened through molecular docking, and those demonstrating favorable energetic profiles and interactions with the catalytic triad of Cz were selected for further analysis. Among the top ten docking results, the identified compounds exhibited higher binding energy values than the co-crystallized ligand of the Cz enzyme. The chosen molecules were further evaluated using in silico methods to predict their toxicity profiles and pharmacokinetic properties. Molecular dynamics simulations were performed on the B95 and LMM3 compounds to enhance the analysis and evaluate their conformational stability, followed by binding free energy calculations. Our results suggest that these compounds, particularly LMM3, may be promising T. cruzi inhibitors targeting the Cz enzyme.

Abstract in English:

This study aimed to evaluate the incorporation and release behavior of ibuprofen (IBU) in polyvinyl alcohol (PVA) and PVA-dendrimer (PVA-DEN) matrices using the electrospinning technique. PVA nanofibrous mats containing poly(amidoamine) (PAMAM) dendrimers and IBU were successfully produced and characterized. The nanofibrous mats were analyzed using scanning electron microscopy (SEM), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and mechanical tensile-strength tests. The results confirmed the successful incorporation of IBU and PAMAM dendrimers into the PVA matrix. Release tests demonstrated that PVA-DEN nanofibrous mats achieved 100% IBU release within 270 min, significantly enhancing the solubility and release rate compared to PVA-IBU mats, which released only 66.12% of IBU in the same period. The release profiles followed the Weibull model, indicating a diffusional process. These findings suggest that the presence of PAMAM dendrimers facilitates the dissolution and release of IBU, making PVA-DEN nanofibrous mats a promising material for advanced drug delivery applications.

Abstract in English:

Ergosterol peroxide (EP) is a natural endoperoxide with a widely range of antitumor activities. However, its low bioavailability and moderate activity have limited its further application. Through the structural modification of the C-3 position of EP, a series of EP derivatives coupled with carbamate and urea/thiourea moieties were successfully synthesized. The cytotoxicity of these derivatives against three human cancer cell lines (human non-small cell lung cancer A549 cells; human hepatocellular cancer HepG2 cells; human breast cancer MCF-7 cells) was assessed through the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay. Compound 4n showed the most significant cytotoxicity against the A549 cell line, with the half-maximal inhibitory concentration (IC50) value of 2.86 μM, which is 6.8 times higher than that of EP (IC50 = 19.42 μM). In contrast, compound 4n showed low toxicity in human embryonic lung fibroblasts (MRC-5, IC50 = 80.64 μM), and had a selectivity index of 28.19 (IC50 MRC-5/IC50 A549). Apoptosis assays demonstrated that compound 4n induced substantial early apoptosis (22.9%) and late apoptosis (8.7%) in the A549 cell line, whereas cells in the control condition exhibited only 4.0% early and 1.7% late apoptosis. Further mechanistic studies revealed that, in the A549 cell line, compound 4n increased the intracellular reactive oxygen species (ROS) levels and decreased the mitochondrial membrane potential (MMP, 30.1% change) compared to the control and ultimately led to apoptosis. These results suggest that compound 4n has the potential to be developed as a clinical drug.

Abstract in English:

Particulate matter (PM10) is a major air pollutant affecting air quality and human health. This study assessed PM10 concentrations, composition, and health risks in 12 educational centers in Ilo, Peru, during the summer of 2017-2018. A total of 36 PM10 samples were collected, identifying eight potentially toxic elements (As, Cd, Cu, Fe, Mn, Ni, Pb, and Zn) using inductively coupled plasma optical emission spectroscopy (ICP-OES). PM10 levels were higher in the urban area (UP), with one episode exceeding the Peruvian standard (100 µg m-3) and six surpassing the World Health Organization (WHO) limit (50 µg m-3). Significant differences were found for As (0.013 0.016 µg m-3) and Zn (0.06-0.058 µg m-3) (p < 0.05). Source analysis identified metal smelting (As, Cd, Pb, Zn) and vehicular traffic (Ni, Mn) as major contributors. The health risk assessment showed Cu exceeded the safety threshold (hazard quotient (HQ) > 1) in both zones, with a hazard index (HI) of 4.71 (fenced industrial area (FI)) and 5.48 (UP). The carcinogenic risk (CR) for As and Cd was within acceptable limits (CR < 1 × 10-4) but requires monitoring. These findings highlight the need for pollution control strategies to protect the health of children in urban and industrial environments.

Abstract in English:

Regenerated cellulose sponge (RCS) holds significant promise for biomedical applications due to its biocompatibility, flexibility, and porosity. Silver nanoparticles (AgNPs) were synthesized via hydrothermal reduction of silver nitrate (AgNO3) at three concentrations and incorporated into the RCS matrix. RCS@AgNPs biocomposites were characterized through morphological, physicochemical, and biological assays. Field emission gun scanning electron microscopy (FEG SEM) revealed a rough, porous sponge surface with square AgNPs (49-84 nm) and minimal agglomeration, suggesting the role of RCS as a reducing and stabilizing material. The attenuation of the band at 3300 cm-1 indicated interactions between RCS hydroxyl groups and AgNPs through hydrogen bonding. Indeed, AgNPs enhanced the thermal stability of RCS@AgNPs by increasing its maximum decomposition temperature. Pristine RCS exhibited a superior liquid uptake capacity (953% of its weight in ca. 5 min), while RCS@AgNPs biocomposites showed varying liquid uptake profiles (610-800%). Cytotoxicity and microbiological assays confirmed the biocompatibility and antimicrobial activity of RCS@AgNPs against Gram-positive and Gram negative bacteria, highlighting their potential for tissue engineering.

Abstract in English:

The synthesis of 5-arylidene barbiturates has been extensively documented through various methodologies. In this study, we synthesized ten derivatives of barbiturate 5-arylidenes using an optimized Knoevenagel reaction catalyzed by a synthetic enzyme supported in chloride ionic liquids, achieving satisfactory yields ranging from 68 to 97%. Upon evaluating the biological properties of these ten compounds, derivative 12 (5-(2-hydroxy)benzylidene of acid barbituric), a nitro compound, exhibited broad-spectrum bactericidal activity against both the Gram-negative bacterium Escherichia coli and the Gram-positive bacillus Bacillus subtilis. Furthermore, it demonstrated moderate fungistatic activity against Candida albicans. Additionally, derivatives 10 (5-benzylidene of acid barbituric) and 11 (5-(3-nitro) benzylidene of acid barbituric) displayed antioxidant activity comparable to that of the positive control quercetin, albeit only at the highest concentration tested (400 µg mL-1). This study integrates quantum chemistry calculations with multivariate statistical methods, specifically principal component analysis, to correlate theoretical descriptors with the antibacterial and fungicidal activities of the compounds. In conclusion, given the promising outcomes of this investigation and recognizing the scarcity of studies delving into the biological properties of 5-arylidene barbiturate compounds, it is suggested that future research should explore other biological and pharmacological aspects of these compounds.

Abstract in English:

Fusel oil, a byproduct of ethanol fermentation, mainly consists of isoamyl alcohol and isobutanol. These compounds negatively impact distillation by causing fouling and corrosion in rectification columns, increasing maintenance costs, and affecting ethanol quality and sensory properties. Despite these drawbacks, fusel oil has extensive applications in the fine chemical industry. Its quality and yield vary depending on raw materials and fermentation conditions. This research investigates the effects of pH, supplementation, and refrigeration on isoamyl alcohol and isobutanol formation during sugarcane molasses fermentation at a microdistillery. Fermentations were performed in fed-batches with molasses must at 25 °Brix and commercial dry yeast (25% v/v) for 10 h. A complete 23 factorial design analyzed the effects on fermentation efficiency (nf), process efficiency (np), ethanol productivity (P), substrate-to-cell conversion (YX/S), isoamyl alcohol production (A), isobutanol production (B), and the A/B ratio. Statistical analysis included analysis of variance (ANOVA) and Tukey’s test. Results showed significant interactions influencing isoamyl alcohol and isobutanol production and the A/B ratio. Fermentation at pH 3.5, without supplementation, and with refrigeration achieved the highest A/B ratio (2.26). Conversely, fermentation at pH 5.0, with supplementation, and without refrigeration, yielded the highest isoamyl alcohol (0.4372 g L-1) and isobutanol (0.2666 g L-1) concentrations, without selectively enhancing isoamyl alcohol.

Abstract in English:

The Euphorbiaceae family is renowned for its diverse array of compounds, primarily diterpenes, which exhibit multiple biological activities. In Brazil, the genera Jatropha, Cnidoscolus, Sapium, and Stillingia are predominantly found in the Northeast region. Despite their significant pharmacological potential, the chemical profiles of these species remain underexplored. In this context, chemotaxonomic is a tool to identify potential markers and bioactive structures within a given taxon. In order to analyze the chemical patterns among the diterpenes present in the four selected Euphorbiaceae genera, Phylogenetic Reconstruction and Self-Organizing Maps (SOMs) were applied. Two data sets were constructed: one containing 308 diterpenes structures and their 363 botanical occurrences, and a genetic data set encompassing ribulose-1,5-bisphosphate carboxylase/oxygenase (RuBisCO) sequences of the selected species. The reconstruction exhibits a close relationship between Jatropha and Cnidoscolus, although it was not able to distinguish Sapium and Stillingia. In other hand, SOMs classified the diterpenes in two groups: the first containing benzene-derived compounds and the second encompassing mainly the tigliane-type, which stands out as a chemical signature. Both groups contain substances with significant cytotoxic activity. This study may guide the discovery of new cytotoxic compounds and provide new insights into the systematics of the Euphorbiaceae family.

Abstract in English:

Rhodium(III) (RhIII) is a metal with potential immunomodulatory and anti-inflammatory activity. In an attempt to improve their biological activities, RhIII complexes are being produced. Therefore, this study aimed to evaluate the immunomodulatory potential of RhIII and its coordination complexes (CCs) with beta cyclodextrin (βCD) and hydroxypropyl-beta-cyclodextrin (HPβCD). The physicochemical characterization of the complexes has been performed. Immunomodulatory activities were evaluated in vitro and in vivo in a carrageenan-induced mouse paw edema model. The results confirm the formation of CCs, being endothermic for the βCD system and exothermic for the HPβCD system. Moreover, the CCs self-assemble into supramolecular structures, as shown by dynamic light scattering (DLS) and zeta potential measurements. RhIIIand CCs reduced the nitric oxide production and the expression of nuclear factor kappa B (NF-ĸB) and reduced the thickness of the paws. The results obtained in the present study demonstrate the immunomodulatory activity and anti-inflammatory potential of RhIII and its CCs.