Resumo em Inglês:

The development of materials with multiple environmental functions has been an immense challenge for researchers in view of current climate conditions. Thinking about contributing to the worrying current scenario, this study focused on addressing material production (bio-oil and carbon-based biocomposites) from the pyrolysis of cigarette filters waste for CO2 capture. Structural characterizations demonstrated that the chemical composition of the solid materials pyrolyzed at different times (4, 8, 12, 24 and 48 h) consists of TiO2, CaCO3 and graphitic-like carbon. Graphitic-like carbon/TiO2/CaCO3 biocomposite pyrolyzed at 4 h (BC-4h) showed the highest specific surface area (SBET = 342 m2 g-1) and lowest graphitization degree (ID/IG = 1.05). However, the biocomposite pyrolyzed in 8 h (BC-8h) presented the lowest ID/IG ratio of 0.82 (highest graphitization degree), spherical morphology and best performance to CO2 capture, adsorbing about 1.33 mmol g-1 at 298 K. These findings suggest that CO2 capture does not depend exclusively on specific surface area, but also the graphitization degree that can be induced by optimal pyrolysis times. In addition, reducing the temperature from 298 to 273 K increased CO2 capture to 1.76 mmol g-1 due to better physical interaction between the gas and the biocomposite surface, which was subsidized by the application of nonlinear models over the experimental data. The results demonstrate that it is possible to produce functional biocomposites from hazardous waste without the common adding organic solvents and/or inert gases, and use them as efficient CO2 capture platforms due to their advantageous cost-benefit.

Resumo em Inglês:

Deoxygenative olefinations enable access to expand the chemical space of chiral pools by installing a carbon-carbon double bond. We explored methodologies to remove oxygenated functionalities along with the formation of an olefin, applying the formation of an enol triflate followed by a hydrogenolysis in the synthesis of stachene diterpenoids (+)-monogynol, (+)-monogynoic acid, and (+)-nidoanomalin.

Resumo em Inglês:

In this study, the applicability of Raman spectroscopy as an effective tool for the in situ monitoring of the cyanation reaction of aromatic heterocycles (pyrrole and indole) via the Vilsmeier Haack reaction was demonstrated for the first time. It was possible to identify reagents, intermediates, and products throughout the entire process. The synthesis of the Vilsmeier-Haack reagent (stage 1) was confirmed by analyzing the changes in the Raman spectra of N,N dimethylformamide (DMF) and phosphoryl chloride (POCl3). In the interaction between the Vilsmeier-Haack reagent and substrate (stage 2), modifications in the Raman bands of the respective heterocycles were observed for both pyrrole and indole, indicating the formation of reaction intermediates. The completion of the reaction was unequivocally verified by the appearance of an intense and characteristic Raman band of the cyano group ν(C≡N) in the isolated products: at 2220 cm-1 for 2-cyanopyrrole and at 2228 cm-1 for 3-cyanoindole. The alterations in the spectral profile of the heterocyclic rings in the products precisely reflected the formation of a new chemical environment resulting from cyanation.

Resumo em Inglês:

Drug-facilitated crimes (DFCs) have become a global issue, primarily affecting women. Among chemical substances used in these crimes, scopolamine (SCP) - a tropane alkaloid - has gained relevance due to its ability to suppress the central nervous system, leading to dizziness and amnesia. Despite various methods dedicated to drug detection, no portable devices have been reported for the in situ extraction of SCP from contaminated samples to prevent its consumption. Molecularly imprinted polymers (MIPs) effectively enhance extraction selectivity due to their inherent functionalized cavities with high rebinding capacity. This study proposes the fabrication of a 3D-printed device in the form of a straw filled with MIP for extracting SCP from contaminated beverages before unintentional ingestion. Acrylamide (ACR), ethylene glycol dimethacrylate (EGDMA) and methanol were used as the functional monomer, crosslinker and porogenic solvent, respectively. The 3D printed device was optimized using aqueous solutions and alcoholic drinks spiked with SCP. Extraction values ranged from 38 to 48% of SCP were obtained using a 3D printed device filled with 20 mg of the MIP at a sample flow of 1.5 mL min-1. This study represents a viable strategy to prevent unintentional ingestion of drugged beverages, mitigating the risk of these crimes.

Resumo em Inglês:

Koninginins and their derivatives represent a structurally diverse class of octaketides with notable biological activities, including antimicrobial, antiophidic, anti-inflammatory, cytotoxic properties, and potential for regulating plant growth. Originally discovered in 1989 with the isolation of koninginin A by Cutler and colleagues, numerous structural variants, such as koningiopisins, trichoketides, trichodermatides, and trichodermaketones have since been identified. While predominantly produced by Trichoderma species, koninginins have also been reported in other fungi, including basidiomycetes (Pholiota) and ascomycetes (Aspergillus, Penicillium, and Diaporthe). This review systematically compiles and analyzes over 80 compounds described between 1989 and 2024, focusing on their structural skeletons, cyclization patterns, functionalization, stereochemistry, nomenclature, biosynthesis, and biological activities. The findings provide perspectives for future research on this promising class of fungal polyketides.

Resumo em Inglês:

Human milk is a dynamic biological fluid whose composition varies throughout lactation, adapting to meet the physiological needs of the newborn. This study investigated how the breastfeeding time (foremilk, middle milk, hindmilk) affects energy, fatty acid, and tumor necrosis factor-alpha (TNF-α) and interleukin-10 (IL-10) contents in mature human milk from five distinct donors (M1-M5), using creamatocrit, gas chromatography, and enzyme-linked immunosorbent assays, respectively. The results progressively increased in energy values, with the highest values in hindmilk. Fatty acid composition exhibited distinct individual profiles, with palmitic acid predominating in M1 and M5, and oleic acid more prominent in M2, M3, and M4. The duration of breastfeeding significantly influences the caloric and lipid composition of mature human milk. Principal component analysis (PCA) accounted for 59.6% of the variance, indicating the clustering of fatty acid profiles according to collection times from the same donor. No consistent pattern was observed for the immunological factors throughout the lactation. TNF-α was undetectable in some samples, possibly due to its low concentration in mature human milk, while IL-10 was consistently detected. These findings suggest that individual factors such as maternal diet, body composition, and lifestyle may influence the nutritional and immunological composition of human milk.

Resumo em Inglês:

Visceral leishmaniasis is a disease with high lethality indicators and considerable incidence in Latin America, Africa, and Asia. Given the need to develop new drugs to treat leishmaniasis, this study aimed to identify potential selective compounds against Leishmania chagasi dihydrofolate reductase-thymidylate synthase (LcDHFR-TS). The SYBYL®-X 2.0 program was used to generate the pharmacophoric hypotheses of the dihydrofolate reductase (DHFR) from Homo sapiens and L. chagasi (Pareto = 0; Receiver Operating Character (ROC)/area under the curve (AUC) > 0.75). Molecules from the banks of Sigma-Aldrich® and Medicines for Malaria Venture (MMV) were screened by pharmacophoric models; 254 compounds showed stereo-electronic requirements only against LcDHFR, and these molecules were submitted to physical-chemical, toxicological, and commercially available filters. The resulting 24 were submitted to docking on the GOLD 5.3 program; for such, the MODELLER 9.18 program was used to build a homology model of LcDHFR-TS. The two best scores were submitted to the Molecular Dynamics (MD) simulations of 110 ns on the Gromacs program. It was found that SUB10 and SUB22 perform hydrogen interactions with residues Lys82 and Asp-52, respectively, for periods longer than 50%. These compounds have commercial availability and should, therefore, be prioritized for subsequent steps in planning new drug candidates.

Resumo em Inglês:

The objective of this research study was to compare the conventional exhaustion method (CN) and the ultrasound-assisted depletion method (US) in the dyeing of alpaca fibers with azo textile dyes Synozol Red K3BS and Novacron Navy FN-BN. The analytical method was validated by UV-Vis spectroscopy, which demonstrated adequate linearity and sensitivity. To optimize US, a 32 factorial design was carried out with temperature factors of 60, 70 and 80 °C, using Baby alpaca, Fleece and Huarizo fibers, which determined that Baby dyeing at 80 °C maximizes exhaustion of the dyes. These parameters were used to compare US with CN using the F-test and t-test, which indicated no statistically significant difference the depletion of the dyes in both methods. Different color fastness tests were performed in both methods using digital images. The paired t-test was also performed, resulting in a p-value greater than 0.05, which shows that US does not compromise the color fastness of the fibers.

Resumo em Inglês:

Azithromycin (AZM) is a broad-spectrum, semi-synthetic antibiotic from the macrolide family, used for decades to treat infections caused by bacteria, such as pharyngitis and tonsillitis. During the pandemic, it was possible repositioning azithromycin against the new coronavirus (SARS Cov-2) as widely publicized, however, the World Health Organization (WHO) does not recommend this therapy. Drugs may contain impurities, which are inevitably produced during their synthesis route, but may also originate throughout the shelf life of the drug, as degradation products. In the case of AZM, these impurities can reduce the antibacterial activity and increase the toxicity of the drug. To evaluate these impurities, a HPLC-UV/Vis method was developed based on the United States Pharmacopoeia, using 210 nm as the detection wavelength, a C18 column (250 × 4.6 mm; 5 µm), and a mobile phase gradient composed of anhydrous dibasic sodium phosphate buffer, methanol, and acetonitrile. The column temperature and mobile phase flow parameters were determined after the application of 32 factorial experiment as being 55 ºC and 0.9 mL min-1, respectively. The method presented adequate selectivity, precision, accuracy, linearity and robustness, in accordance with the specifications contained in resolutions of the collegiate board (RDC) 166/17. Finally, it was possible to monitor the quality of six batches from five different registration holders available on the Brazilian market.

Resumo em Inglês:

Manganese tungstate (MnWO4) was synthesized using the microwave-assisted hydrothermal method and decorated with platinum nanoparticles (Pt NPs). For the first time, this ceramic material was applied as a catalyst for hydrogen evolution through the hydrolysis of sodium borohydride (NaBH4). The synthesis was confirmed through Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and Raman techniques, which revealed that the material crystallizes in a monoclinic structure of the wolframite-type. The presence of Pt NPs was verified by energy-dispersive X-ray spectroscopy (EDS), and their average size of 6.99 ± 0.48 nm was determined by high-resolution transmission electron microscopy (HRTEM), evidencing uniform distribution throughout the support. The material exhibited a hydrogen generation rate (HGR) of 4363 at 293.15 K and 5265 at 323.15 K, with an activation energy of 8.59 kJ mol-1 for a Pt NPs dosage of 0.025 mmol. Furthermore, the catalyst demonstrated satisfactory performance over 11 reuse cycles. This work presented the Pt NPs/MnWO4 composite as an efficient and durable catalyst for H2 production via NaBH4 hydrolysis, highlighting its potential for applications in sustainable energy systems.

Resumo em Inglês:

Developing regions facing financial constraints often struggle to access new technological products; however, the affordability and adaptability of 3D printing technologies are transforming this reality. In this study, we propose the development of a versatile, user-friendly, compact, and robust liquid handling system, called NuPE-Robot, designed for automated analyses and built using affordable components, including standard parts commonly used in 3D printers and custom-designed elements fabricated via 3D printing, along with open-source Python software. Once activated, the compact robotic system can automatically prepare and analyze standard and sample solutions using 3D-printed batch injection analysis (BIA) cells (enabling automatic calibration), with either colorimetric detection or electrochemical detection (amperometric or potentiometric). To demonstrate its broad applicability, automatic calibration procedures were carried out for six model analytes: FeIII, phosphate, nitrite, and glucose using colorimetric detection; paracetamol using amperometric detection; and chloride using potentiometric detection. All analyses were successfully conducted using a single, fully integrated compact system. The only changes required were in the detection technique, highlighting the versatility and efficiency of the system in handling various analytical tasks. These findings underscore the potential of the proposed system to democratize access to automated analysis, offering a scalable, cost-effective solution for developing regions and laboratories.

Resumo em Inglês:

Lignin depolymerization is proposed using a bimetallic gold/palladium functionalized TiO2 catalyst. The multi-reactivity of this catalyst is controlled by the wavelength, reaction atmosphere (nitrogen or oxygen), and hydrogen source. First, the oxidation of benzyl hydroxyls of lignin is initiated using 532 nm light under aerobic conditions, where the gold/palladium nanoparticle is the active catalyst. Secondly, photocleavage of the α-(aryloxy) acetophenone moiety was activated using UV light under an inert, hydrogen-saturated environment; in this step, TiO2 is the active catalyst. Finally, hydrogenolysis of ether bonds was performed by green light irradiation, where the gold/palladium nanoparticles are the active catalyst. High-performance liquid chromatography (HPLC) and gas chromatography (GC) analysis of the reaction mixtures indicated depolymerization using one catalyst in the light-modulated multi-step approach. Monomers, dimers, and 2,6-di-tert-butyl methyl phenol were the major products.

Resumo em Inglês:

Simvastatin, developed in the 1980s, is a widely prescribed medication used to treat hyperlipidemias and lower the risk of cardiovascular diseases, earning its status as a blockbuster drug globally. However, simvastatin has points of instability, and there is limited research regarding the stability of this compound. The objective of this study was to evaluate potential degradation products generated from various stressors, such as pH, humidity, light, and heat, using in silico methods (via Zeneth®) and analytical techniques like high-resolution mass spectrometry (HRMS) and nuclear magnetic resonance (1H NMR). As a result, we identified the main points of reactivity and predicted seven possible degradation compounds in silico. Upon experimentally comparing the pure drug with its commercial formulation, we detected seven of these degradation products - primarily resulting from hydrolysis and oxidation, using HRMS and NMR. Additionally, we assessed the recovery of both formulations through high-performance liquid chromatography-ultraviolet (UV-HPLC), indicating that the excipients in the commercial form provide protection against basic agents; however, this protection is less effective under light stress. This study highlights the importance of combining in silico analysis with experimental techniques, emphasizing the need for careful handling of simvastatin, particularly concerning the formation of hydrolysis products, oxidation, and light exposure.

Resumo em Inglês:

Citrus canker is a bacterial disease that is caused by Xanthomonas citri subsp. citri (Xcc) and affects all commercially important Citrus species. In this paper, we report a phytochemical study of Ocotea neesiana demolition wood, and the antibacterial potential of its compounds against Xcc. Chromatographic fractionation of the methanolic extract led to the purification of the compounds α-cadinol (1), apiol (2) and dillapiole (3) mixture, eusiderin A (4), rel-(7S,8R,l’R,3’S,4’S)-4’-hydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-2’-oxo-D1,3,5,5’,8’-8.1’,7.3’-neolignan (5), rel-(7S,8R,l’R,3’S,4’R)-4’-hydroxy-5,3’,5’-trimethoxy-3,4-methylenedioxy-2’-oxo-D1,3,5,5’,8’-8.1’,7.3’ neolignan (6), 16-methylesteritol A (7) and catechin (8). Compounds 6 and 7 are reported for the first time. The sesquiterpene α-cadinol and the diterpene 16-methylesteritol A exhibited antibacterial potential against Xanthomonas citri subsp. citri. Minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of 50 and 250 µg mL-1, respectively, were obtained. The results generate knowledge about the chemical and biological potential of Ocotea neesiana and add value to demolition wood residues.

Resumo em Inglês:

The delivery of nucleic acids requires a gene vector as they are unable to effectively cross cell membranes. Polycations and deoxyribonucleic acid (DNA) can self-assemble into polyplexes enabling intracellular delivery of genetic material. In this framework, we have evaluated the transfection efficiency and cytotoxicity of amino acid-modified branched polyethyleneimine (BPEI). The presence of arginine (Arg), cysteine (Cys) and histidine (His) conjugated to the polymer chains allows for higher transfection capability with lower cytotoxicity compared to the unsubstituted counterpart. BPEI-Arg showed the highest values of transfection efficiency as attributed to its positive charges at nearly neutral pH. The enhanced gene delivery capacity is also linked to the cell-penetrating feature of arginine. The improved efficiency evidenced for BPEI-Cys and BPEI-His is presumably connected to polyplex stabilization due to the formation of bioreducible disulfide bridges, and the protonation of histidine at the intracellular environment. The amino acid modification of branched PEI chains is herein demonstrated to be potentially relevant in ocular gene delivery since human retinal pigment epithelial cells are known to be notoriously difficult to be transfected. This investigation accordingly bridges a gap by combining efficient branched PEI DNA-compacting ability with the superior cell-penetrating properties of arginine, and focused also on potential retinal or corneal therapies.

Resumo em Inglês:

Bacterial cellulose (BC) is a biopolymer characterized by high purity, biocompatibility, biodegradability, and porosity, making it suitable for several applications. However, approximately 30% of production costs are attributed to the standard Hestrin-Schramm (HS) medium, limiting its industrial use. This study addresses the high cost of BC production by Komagataeibacter hansenii introducing an innovation: the use of mandacaru fruit from the Brazilian Caatinga biome as a nutrient-rich, low-cost medium, achieving yields comparable to HS medium. The results were promising, highlighting a high water retention capacity (ca. 97%) and improved yield and productivity of the dry membrane for the P80 sample (11.10 ± 0.59 g L-1; 0.74 g L-1 day-1), followed by the HS sample (10.84 ± 0.82 g L-1; 0.72 g L-1 day-1). In terms of water vapor permeability, the P80 sample exhibited the lowest permeability coefficient (1.28 ± 0.11 × 10-10 g s-1 m-1 Pa-1), attributed to its high crystallinity index (78.05%). This contributed to greater thermal stability, as the reduced free volume in the macromolecular structures decreased the permeation rate. These findings suggest that BC produced using Cereus jamacaru DC fruit, without the need for additional nutrients, is a viable and cost-effective alternative for applications in industries such as food, packaging, and cosmetics.

Resumo em Inglês:

Doxorubicin (DOX) is a drug used in the treatment of several neoplasms, but known for strong side effects, including dysfunctions in heart, bone marrow and liver. These effects have been overcome through its use in drug delivery systems, as gold nanoparticles (AuNP). Seeking to understand such complex interactions, surface-enhanced Raman scattering (SERS) spectroscopy was used to study the control of the adsorption of DOX on Au surfaces provided by chemical modifications with chloride ions and 2-mercaptoethanol (ME). The optimal adsorption kinetics was determined by UV-Vis-NIR spectroscopy to preclude aggregation processes and to maximize the localized surface plasmon resonance (LSPR) with the excitation lines for SERS analysis. The vibrational assignment of Raman and SERS spectra were done with the support of Density Functional Theory (DFT) calculation, allowing the proposition of adsorption geometries of the drug on the metallic surfaces.

Resumo em Inglês:

Emission inventories are essential tools for air quality management. However, the state of Rio de Janeiro lacks a comprehensive inventory. Consequently, global models such as EDGAR (Emission Database for Global Atmospheric Research) become an attractive alternative. This study aims to analyze data on nitrogen oxides (NOx) and volatile organic compounds (VOCs) and compare them with existing data. To achieve this, a 3 × 3 km simulation grid centered on the state of Rio de Janeiro was constructed. Meteorological fields were generated using the Weather Research and Forecasting model, while emission data were obtained from EDGAR. The simulation period spanned 34 days in 2018. Emissions were analyzed for NOx and VOCs, and compared to mobile source inventory data from the State Environmental Institute of Rio de Janeiro. Sectoral contributions to NOx emissions revealed that industry, navigation, and energy were the dominant sources. For VOCs, the primary contributors were industry, residential sources, and transportation. The comparison with State Institute for the Environment of Rio de Janeiro (INEA-RJ) data indicated that the model underestimated NOx and VOC emissions by approximately 38 and 48%, respectively. Despite the underestimation, the model effectively captured the regional emission characteristics, highlighting its potential as a tool for emission analysis without a comprehensive local inventory.

Resumo em Inglês:

Chamaerops humilis fruit pulp was employed in this work to prepare hydrochar-activated carbon (CHHAC), and the material was tested for the removal of Methylene Blue (MB) from aqueous solutions. The hydrothermal carbonization of pulp performed the preparation of CHHAC followed by phosphoric acid activation. Next, we optimized the MB solution preparation and adsorption process conditions (adsorbent mass, pH, contact time, and stirring speed). Based on these findings, response surface methodology (RSM) was used to optimize these conditions, which provided the optimal conditions as well as an understanding of the adsorption mechanism. The Brunauer-Emmett-Teller (BET) surface area of the CHHAC significantly increased from 0.1613 to 1,421.6891 m2 g-1 upon activation, with a slight decrease post-adsorption due to MB adsorption. Scanning electron microscopy (SEM) images showed the development of a porous structure, while energy-dispersive spectroscopy (EDX) analysis identified differences in elemental composition after adsorption. Fourier transform infrared (FTIR) spectra revealed the presence of new functional groups, indicating effective interaction among the dye molecules and the adsorbent. The adsorption-desorption experiments revealed increased efficacy in the first and second cycles (99.66 and 99.56%) and good reusability, with a progressive decrease in effectiveness with continued use.

Resumo em Inglês:

This study investigated the effects of soy isoflavonoids and their metabolites on androgen receptor (AR) signaling in prostate cancer using in silico methods. Molecular docking analyses revealed that several compounds, notably 8-hydroxydaidzein (8HD) and dihydrogenistein (DHG), bind to AR with binding energies comparable to those of testosterone. This suggests that these isoflavonoids inhibit prostate cancer cell growth by competitively blocking androgen binding to the AR. In silico analysis of absorption, distribution, metabolism, excretion, and toxicity predicted favorable drug-like properties and bioavailability, while also identifying potential nephrotoxicity as a safety issue. Our findings highlight the potential of specific soy isoflavonoids, particularly 8HD and DHG, to modulate AR signaling pathways owing to their strong predicted binding to AR. These in silico results provide a mechanistic basis for further in vitro and in vivo investigations of soy isoflavonoids as potential chemopreventive or therapeutic agents against prostate cancer.

Resumo em Inglês:

Polytrimethylene ether glycol (PO3G) oligomers, valued for their renewable origin and alignment with Green Chemistry principles, represent a growing market with broad industrial applications. This work reports, for the first time, the microwave-assisted (MW) synthesis of PO3G via Step-Growth polymerization optimized through design of experiments (DoE). Reaction time and catalyst amount were identified as the most influential parameters for both synthetic conversion and oligomer growth, whereas MW power had minimal effect-allowing energy savings without compromising performance. Under optimal conditions, 81.6% conversion of 1,3-propanediol (1,3-PDO) to PO3G was achieved in just 10 min, with a weighted molecular size (WMS) of 7.2. In addition, a reagent-free attenuated total reflectance Fourier transformed infrared (ATR-FTIR) monitoring method was developed, providing a relative conversion degree (RCD) that correlates strongly (coefficient of determination (R2) = 0.99) with 1,3-PDO content determined by gas chromatography with flame ion detector (GC-FID). This approach enables tenfold faster analysis and real-time reaction tracking without sample preparation. The integration of MW-assisted synthesis, DoE optimization, and rapid ATR-FTIR monitoring advances both the efficiency and sustainability of PO3G production, supporting its application in high-value sectors such as cosmetics and pharmaceuticals.

Resumo em Inglês:

High ascorbic acid content and antioxidant activity are known characteristics of camu camu (Myrciaria dubia) fruits. These compounds were extracted with two nonconventional techniques and one conventional technique using ethanol. Ultrasound-assisted extraction (UAE) and pressurized liquid extraction (PLE) were studied using a 23 experimental design to evaluate temperature, solvent-to-solid ratio, amplitude or flow rate, and compared to dynamic maceration (DM). In addition to yield and antioxidant activity, the optimum extract (obtained with PLE at 35 ºC, flow rate 7 mL min-1, and solvent-to-solid ratio of 22 mL g-1) was characterized according to its ascorbic acid and phenolic content, and antimicrobial activity. The mean yields for UAE and PLE were approximately 33%, which is 15% higher than DM. The time was significantly reduced when the nonconventional techniques were used. PLE also enabled the highest antioxidant activity and ascorbic acid content (57 g 100 g-1 extract). This result is promising since it would allow the efficient isolation of a valuable compound in a more economical and environmentally friendly way.

Resumo em Inglês:

This study addresses a critical national gap in Brazil regarding the production of certified reference materials (CRMs) for amphetamines, which are essential for ensuring the accuracy, comparability, and metrological traceability of forensic drug analyses. The work presents the synthesis of high-purity amphetamine hydrochloride on a gram scale and its full certification as a CRM. The synthetic route comprises three steps, including oxidation, reductive amination, and an acid-base reaction. The certification process involves comprehensive studies of identity, homogeneity, stability under varying conditions, and full characterization. The initiative was carried out in partnership with the University, Institute of Metrology, Quality and Technology (Inmetro), and the Brazilian Federal Police, aiming to meet the practical demands of forensic laboratories. Additionally, it contributes to building national capacity for CRM production, reducing reliance on imports, and promoting scientific autonomy. This work represents a step toward improving the quality infrastructure in forensic science in Brazil.

Resumo em Inglês:

Oosporein (OOS) is the major specialized metabolite produced by the fungus Arcopilus amazonicus, an endophyte from Paullinia cupana. Genes related to the biosynthesis of this molecule in A. amazonicus diverge from those found in Beauveria bassiana. Furthermore, high-resolution liquid chromatography coupled with mass spectrometry combined with molecular networking, revealed the production of analogous compounds with varying degrees of oxygenation. Based on these analytical data, the analogues were annotated as phoenicin diquinol (2), phoenicin quinol (4) and phoenicin (5). By combining mass spectrometry and genome mining, a comprehensive biosynthetic pathway is proposed for these compounds, including the feasibility of a novel putative biphenol oxidation pathway mediated by the monooxygenase gene AAm15, which is exclusive to A. amazonicus. Additionally, the production of OOS, 2, 4 and 5 by a single fungal species is reported for the first time.

Resumo em Inglês:

N-Methyl-D-aspartate receptors (NMDARs) dysfunction can lead to impaired synaptic plasticity, learning and memory, and have been linked to various neuropsychiatric disorders, including cognitive dysfunction, schizophrenia, autism, epilepsy, and depression. NMDAR is a non-specific cation channel formed by different combinations of subunits, GluN1 and GluN2 family (A-D). Previous studies have indicated that the subunit GluN2B activity is linked to depressive symptoms. Herein, we utilize computational biology techniques to identify the inhibitory potential of lanostane triterpenes on the GluN1-GluN2B subunit of NMDARs. Ensemble-based virtual screening was performed to test 821 compounds against the crystallographic structure of GluN1 GluN2B. After physicochemical and pharmacokinetic analysis, compounds 55, 59, 61, 75, 77, 80, and 82 were found to have a favorable profile for developing potential drugs. Induced fitting simulations relaxed atomic contacts under solvated conditions, improving molecular interactions between the selected ligands and the NMDA. Binding free energy calculations corroborated the stability of the protein-ligand complexes, indicating that compounds 55, 75, and 82 are the most promising inhibitors. These findings demonstrate the potential of lanostane triterpenes as candidates for treating neuropsychiatric conditions associated with NMDA dysfunction, contributing to the search for new therapies that aim to selectively and effectively modulate the activity of this receptor.

Resumo em Inglês:

This study describes a method for the simultaneous parabens (PBs) quantification in 100 urine volunteers residing in Southern Brazil, using a three-step solid-phase extraction (SPE) with hydrophilic-lipophilic balance (HLB®) sorbent, with subsequent analysis by liquid chromatography-tandem mass spectrometry (LC/MS-MS). This validated approach simplifies the standard five-step SPE process by eliminating the conditioning and equilibration steps. Target analytes included methylparaben (MeP), ethylparaben (EtP), propylparaben (PrP) and butylparaben (BuP). Urine samples (1 mL) were hydrolyzed with β-glucuronidase acid solution, mixed with deuterated internal standards, and subjected to SPE. Analysis was performed using an UPLC BEH C18 column (2.1 × 100 mm, 1.7 μm), with a 6.5-min chromatographic run. Intra-assay precision was 2.8-11.6%, inter-assay precision was 0.7-7.1%, and accuracy was 94.8-111.8%. Extraction yields varied from 92.31-109.4%, with matrix effects ranging from -13.7 to -2.8. PBs were measured in all urine samples. A concerning proportion of 3% of the individuals exceeded the recommended acceptable daily intake (ADI) for PrP, indicating a potential health risk (hazard quotient ≥ 1.0). These findings provide valuable insights into human exposure to PBs in Southern Brazil, highlighting the need for further research to assess potential health risks.

Resumo em Inglês:

Luminescent materials have attracted attention due to their excellent optical performance and luminescence response to physical and chemical stimuli. In this sense, europium (Eu3+) complexes supported on Laponite® clay, responsive to multiple stimuli, were synthesized for anti-counterfeiting and fingerprint development applications. Inks were produced and deposited in different ways on tracing paper and plastic sheets, and it was investigated how information can be revealed and suppressed by coordinating the hybrid with the chelating agent 4,4-trifluoro-1-phenyl-1,3-butanedione (BTFA) and by heating the substrates containing the luminescent inks with a hot air gun. In addition, the produced material was used to develop fingerprints, with the compound being efficient in elucidating papillary lines. This approach presents luminescent composites that are effective in proving document authenticity and elucidating fingerprints, which are gains for the security area.