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White rot fungi produce oxidative and reductive enzymes, which are very important to the ecology of tropical forests and act on the degradation of all types of ligninolytic and cellulosic wastes. Laccases, lignin peroxidases (LiPs), and manganese peroxidases (MnPs) enzymes exhibit significant ability to biodegrade a wide variety of environmental pollutants. The synthetic dyes from the textile industry are organic compounds classified by chromophore groups. The occurrence of dyes in the effluents carries on ecotoxicological hazards and the potential of bioaccumulation, eventually affecting flora and fauna. Previous reports emphasize the classification, impact, and consequences to the health and environment caused by textile dyes, bioremediation processes, enzymes, and immobilization techniques utilized to increase degradation efficiency. In this review, the enzymatic mechanisms of biodegradation, decolorization, and adsorption, the proposed biodegradation pathway from various classes of textile dyes, and structural determination of metabolites using mass spectrometric are described, together with the treatment of dye effluents from white rot fungi species. The approach to applying this biotechnology is discussed, and there are indications that it is a promising alternative for treating effluent-containing dyes.

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Brazilian territory is vast and mostly of the soil are acidic and poor in macronutrients (NPK). As a result, it is necessary to use high amounts of fertilizers to ensure good productivity. Extraction of available K from soil is usually done using Mehlich-1 solution and determination by inductively coupled plasma optical emission spectrometry (ICP OES). This work proposes a simple and robust method for available K extraction, allowing its determination in a fast and practical way by electrode ion selective (ISE-K), using low volume and less toxic reagents, aiming to be in accordance with the principles of Green Chemistry and portability. Considering these assumptions, available K extraction from soils with different characteristics was done using NaCl solution. The precision of the method is better than 10% and the agreement of the results varies from 80 to 100% in relation to those obtained by the Mehlich-1 solution and K determination by ICP OES. In this way, it was possible to determine the available K content in different types of soil in a fast, practical and robust way, using accessible and low-cost reagents. Therefore, the method can be used for K determination at the field.

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This study developed a reliable and non-destructive analytical method for quality control of quail eggs under simulated degradation conditions, including temperature variations and UV radiation exposure, using a miniaturized near-infrared (NIR) spectrometer combined with Data-Driven Soft Independent Modeling of Class Analogy (DD-SIMCA). A total of 336 quail egg samples were evaluated, with 90 samples stored under optimal conditions for up to 14 days, while the remaining 246 samples underwent controlled storage at temperatures of 30 and 40 °C for 24, 48, and 72 h, and were exposed to UV irradiation for 2, 2.5, 3, 3.5, and 4 h. DD-SIMCA models utilizing NIR spectra pre-processed with multiplicative scatter correction (MSC) and Savitzky-Golay first derivative (SGD) achieved remarkable sensitivity and specificity of 100% in the test set, demonstrating an effective and low-cost technology for ensuring the authenticity of fresh quail eggs.

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An effective and highly domino vinylogous Michael-cyclization of α,α-dicyanoalkenes with α,β-unsaturated aldehydes catalyzed by commercially available, low-cost L-proline has been reported. This method can be directly applied in the synthesis of multi-functionalized cyclohexa-1,3-dienes with high regio-, chemo-, and diastereoselectivities. The desired multifunctional products with up to four different useful functional groups, such as imino, halo, carbonitrile, and aldehyde groups, showed high growth inhibition of Valsa mali (V. mali) and Fusarium graminearum (F. graminearum). Inhibition of compounds 2i, 2l on F. graminearum (half-maximal inhibitory concentration (IC50) = 10.56 and 9.59 μM, respectively) was similar to that of the control cycloheximide (IC50 = 11.74 μM).

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The present work explores the mechanochemical synthesis and computational study of C-C bond formation at the C-4 position of sodium 1,2-naphthoquinone-4-sulfonate (1, β-NQSNa) with dialkylanilines (2a-2f). This is the first example of using mechanochemistry without transition metal catalysts and solvents to produce 4-(4-(dialkylamino)phenyl)naphthalene-1,2-dione (3a-3f) from symmetric and non-symmetric N,N’-dialkylanilines in good to moderate yields. Preliminary, computational studies were conducted to explain the use of sterically hindered and less hindered anilines, which caused variations in the yields of the analogous products, suggesting the formation of π-π interactions between the anilines and the B ring of the naphthoquinone. Molecular modeling was performed using density functional theory (DFT), employing the hybrid functional M06-2X and the polarized valence triple-zeta basis set augmented for improved correlation (aug-cc-pVTZ).

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The formation of undesirable nitrogenous contaminants has been reported in ozone production by dielectric barrier discharge process using air as the feed gas. This study aims to evaluate operational and environmental variables in the production of ozone and the formation of nitrogenous contaminants while using small-scale ozonators. The highest production of ozone occurred intermittently at higher flows, while relative humidity and increased temperature decreased production. The presence of nitrite and nitrate ions and a decrease in pH were verified in the aqueous phase, suggesting the formation of nitric acid and nitrous acid. In the intermittent mode, there was a lower generation of total nitrogen and nitrite and a higher production of ozone. Increasing the flow significantly decreases the formation of contaminants, and nitrite is not formed. Ambient air can be a more practical and lower-cost alternative for ozone production if the operating conditions are controlled.

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The present study aimed to evaluate the influence of the circadian rhythm and hydrodistillation time on the content and chemical composition of the essential oils (EOs) from the leaves of Callistemon viminalis, as well as their antifungal activity against Colletotrichum gloeosporioides, Colletotrichum karstii and Botrytis cinerea. The EOs from C. viminalis leaves showed yields ranging from 0.54 to 1.67%, with eucalyptol identified as the predominant component in all samples. During the circadian rhythm, samples collected at different times exhibited variations in chemical composition. The EOs from leaves collected at 6 a.m. and 6 p.m. showed higher antifungal potential against B. cinerea, with a 100% inhibition of mycelial growth (500 µL mL-1), while samples from 6 a.m. and 12 p.m. showed effects against C. gloeosporioides with inhibition percentages of 52.3 and 55.9%, respectively (500 µL mL-1). The 6 a.m. sample showed the best inhibition potential against C. karstii, with an inhibition percentage of 68.9% at a concentration of 600 µL mL-1.

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According to the World Health Organization, leishmaniasis is considered a complex disease caused by several species of protozoan parasites of the genus Leishmania and can manifest itself in three ways: visceral, cutaneous, and mucocutaneous. The usual treatment of leishmaniasis is based on excessively prolonged regimens and the application of drugs that cause undesirable effects, in addition to the records of pharmaco resistance already demonstrated in several cases, highlighting the relationship of the role of parasite virulence in resistance to the main antimonials, amphotericin B and pentamidine. These factors make it difficult to treat leishmaniasis. We proposed a pipeline to select and analyze candidates to be a target design, discover and investigate inhibitory peptides acting and binding sites for neglected tropical diseases according to the physical-chemical properties of the peptides and target candidates. Particularly, we applied the protocol to investigate the trypanothione reductase to aid in the treatment of leishmaniasis as a case of study. The protocol for Leishmania infantum, L. panamensis and L. major (species with information deposited on online platforms), obtaining interest results. Besides, these results show three good peptide candidates for inhibiting the trypanothione reductase (a specific target selected by the pipeline). The three peptides selected according to the protocol can be a good lead compound with small and specific changes in their composition/structure. Our results indicated that the protocol works well for large amounts of data and can be applied to other molecular targets as well as other diseases for which data and structures are deposited in databases. It is important to highlight these results should be refined with in vitro assays.

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The agricultural sector has been searching for eco-friendly methods for pest control. Essential oil-based formulations are promising alternatives. Here, we developed a nanoemulsion based on Piper tuberculatum Jacq. essential oil to control Bemisia tabaci biotype B. The essential oils extracted from P. tuberculatum leaves were mostly composed of β-caryophyllene (16.86%), germacrene D (13.39%), and α-pinene (11.60%). Nanoemulsions containing essential oils were significantly toxic to B. tabaci adults 24 h after cabbage leaf treatment. The lethal concentration required to reduce the number of individuals by 50% (LC50) was 8700 ppm, with a confidence interval (95% CI) of 7900-8800 ppm. Notably, nanoemulsions with 10000 and 20000 ppm essential oils presented insecticidal activity statistically similar to that of commercial synthetic insecticides. Our findings highlight the innovative potential of P. tuberculatum essential oil nanoemulsions as effective alternatives for controlling B. tabaci, providing a sustainable and economically viable solution.

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This study demonstrated the application of nanosized γ-aluminum oxide as dispersive solid-phase extraction (d-SPE) sorbent to pesticides multi-residue analysis in cereal grains by gas chromatography combined with orbitrap mass spectrometry (GC-Orbitrap-MS). The influence of structural phase, particle size, and usage amount of nanosized aluminum oxide were investigated on d-SPE cleanup performance. The ability of nanosized γ-aluminum oxide to clean up interfering substances from ethyl acetate extracts of cereal grains was also evaluated. Compared with common d-SPE sorbents (i.e., primary secondary amine (PSA), basic alumina, neutral alumina, acidic alumina, octadecylsilane (C18), florisil, graphitized carbon black (GCB), and nanosized ferroferric oxide (Fe3O4)), 10 nm γ-aluminum oxide was cost-effective and exhibited much better cleanup performance with 99.72% removal of eluting matrix components for wheat kernel. Meanwhile, a multiresidue method was validated on 24 representative pesticide residues in three cereal grains (wheat kernel, rice, and corn). Acceptable average recoveries of 71.1-117.0% and relative standard deviations (RSDs) < 12.7% were obtained for all target pesticides. The method met the 5-10 μg L-1 limit of detection and 10-20 μg kg-1 limit of quantification. The results indicated that 10 nm γ-aluminum oxide represented an affordable and effective d-SPE adsorbent for pesticides multiresidue analysis in cereal grains.

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Cancer cells rely on different metabolic pathways to maintain their unchecked cell proliferation and resistance to apoptosis. As an integral component in glutamine hydrolysis, glutaminase 1 (GLS1) has been proposed as a valuable target for cancer therapy. In this study, a series of novel lupeol derivatives were successfully synthesized using a structure-based drug design methodology. The anti-proliferative activity of these derivatives against four human cancer cell lines (A549: human non-small-cell lung cancer cells; Hep G2: human hepatocellular cancer cells; MCF-7: human breast cancer cells; MDA-MB-231: human triple-negative breast cancer cells) was assessed through the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay. Compound 9c exhibited the most potent anti-proliferative activity against A549 cells (half-maximal inhibitory concentration, IC50 = 4.12 μM), and had a selectivity index of 18.27 (IC50 MRC-5 (human embryonic lung fibroblasts)/IC50 A549). Bioassay optimization further identified compound 9c as a novel GLS1 inhibitor (IC50 = 6.71 µM). Compound 9c arrested the cell cycle in the S phase. By blocking the glutamine hydrolysis pathway, it reduced cellular glutamate levels, which in turn triggered the production of reactive oxygen species (ROS) and induced apoptosis. Molecular docking revealed that compound 9c interacts via the reaction site of the variable binding pocket of GLS1. Considering these results, compound 9c holds promise as a novel GLS1 inhibitor and could be further evaluated for non-small-cell lung cancer (NSCLC) therapy.

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Surface water contamination by synthetic organic compounds poses a significant challenge in the development of new treatment methods, such as advanced oxidation processes. This study investigates the synthesis, characterization, and application of nickel ferrite (NiFe2O4), graphitic carbon nitride (g-CNx), and their heterojunctions NiFe2O4/g-CNx (75:25) to oxidize Tartrazine dye. Chemical composition, crystalline structure, and morphology were evaluated by X-ray fluorescence, X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy and diffuse reflectance. The results confirmed high purity levels and revealed the morphological and structural features of the materials with a low band gap < 3.0 eV. Degradation performance at 260 and 430 nm showed high efficiency, with both the NiFe2O4 and g-CNx catalysts achieving nearly 100% of dye removal at both wavelengths, with an energy consumption of 103 kWh m-3. The optimized heterojunction (NiFe2O4/g-CNx 75:25 m/m) showed a significant reduction in energy consumption to approximately 102 kWh m-3. When comparing hydrogen peroxide (H2O2) and sodium persulfate (Na2S2O8) as oxidants, H2O2 yielded better results within 5 min of reaction. Scavenging tests indicated the hydroxyl radical and the hole were the primary oxidant species in the reaction.

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In this work, we present a voltammetric study on 14 different food matrices to address a gap in the literature regarding the absence of data on the values of anodic peak potential (Epa), cathodic peak potential (Epc), anodic peak current (Ipa), and cathodic peak current (Ipc) in these matrices. The results were organized into two tables covering Epa, Ipa, Epc, and Ipc parameters. Various extraction media and two testing techniques: differential pulse voltammetry (DPV) and square wave voltammetry (SWV) were explored for each matrix studied. These findings are expected to contribute to the initial stages of the development of analytical voltammetric tests in the presence of food matrices, elucidating the matrix signal behavior at different pH values and media, as studies indicate significant differences in Ep and Ip values of food matrices under different analytical conditions. Furthermore, the calculated electrochemical parameters values demonstrated the presence of antioxidant compounds in all analyzed foods, suggesting that these foods may serve as dietary sources of natural antioxidants with potential health benefits.

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The co-occurrence of persistent organic pollutants (POPs) is an emerging environmental issue linked to industrial and agricultural activities. Residues of para-nitrophenol (p-NP) and isoproturon (ISO) can persist in soil and water, raising concerns about ecological and human health risks. This study proposes a novel electrochemical method for the simultaneous determination of p-NP and ISO using a non-modified glassy carbon electrode (GCE). By optimizing electroanalytical parameters and the supporting electrolyte, we achieved a peak-to-peak separation of nearly 220 mV. Square wave voltammetry (SWV) provided linear calibration plots for both analytes. The method demonstrated limits of detection (LOD) of 20 µg L-1 for ISO and 13 µg L-1 for p-NP, with high selectivity against heavy metals and similar organic compounds such as fluometuron, diuron, and bifenox. Furthermore, the method was applied to spiked river water samples, yielding recovery rates of 87-110%. These results indicate that this approach is a promising tool for the environmental analysis of coexisting contaminants like ISO and p-NP. The application of green analytical chemistry (GAC) metrics resulted in a score of 0.93, highlighting the environmentally conscious aspects of our methodology.

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The high abundance of the recluse spider Loxosceles intermedia Mello-Leitão, 1934 inside buildings in Curitiba, Southern Brazil, suggests that the encounters between males and females are not random, but instead mediated by chemical cues. An analysis of the male and female cuticular extracts revealed that females release two exclusive cuticular compounds: geranyl acetate and geranyl acetone. Bioassays were conducted using female body extracts and male-and female-specific compounds at short distances, and with live males and females as well as female-specific compounds at long distances. Males interacted significantly more with female body extract and female-specific compounds at short distances and were more attracted to female-specific compounds at long distances. However, when live spiders were used as stimuli, females attracted both males and females but responded more intensely to males. This suggests that females, upon detecting the presence of males, display a motor identification pattern signaling their presence, facilitating the approach of the males. These results support the hypothesis that the reproductive behavior of L. intermedia involves multiple signals, primarily vibration and chemoreception.

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The search for antimicrobial compounds faces growing challenges due to resistance of bacteria to existing drugs. This study focuses on exploring Aspergillus sp. extracts from soil fungi as a valuable source of new lead compounds for drug discovery. Two aflavinine alkaloids isolated from mycelium methanolic extracts were tested against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis, Staphylococcus aureus and Salmonella typhimurium bacteria. The compounds were docked with targets from the genus Bacillus to assess interactions, and global reactivity descriptors were calculated using density functional theory (DFT). The interactions of the compounds were assessed using molecular docking and dynamics simulations. Alkaloid 1, with an additional hydroxyl group, showed stronger inhibition of B. subtilis than the reference drugs, according to minimum inhibitory concentration (MIC) results. Energetic scores of 1 correlated with experimental results, indicating an electron-donor nature distinct from penicillin and tetracycline. Docking and dynamics studies showed that 1 had strong interactions with the active site of inosine-5’-monophosphate dehydrogenase (IMPDH). The results suggest that aflavinine alkaloids have potential as inhibitors of Gram-positive bacteria, suggesting possible antimicrobial mechanisms via interactions with IMPDH.

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In this work, pressurized liquid extraction was applied to recover active compounds from ora-pro-nobis (OPN) leaves. The Box-Behnken experimental design was used to evaluate the effect of experimental variables in the extraction yield (EY) and phenolic compound yield (PCY). The extracts were analyzed for antioxidant activity, soluble protein and active compound contents. The results demonstrated that temperature and solvent polarity (SP) were significant factors in EY and PCY, while pressure did not influence the process. The experimental condition of maximum response was 100 °C, 50 bar and SP of 6.2, obtaining an EY of 21.09% and the PCY of 10.15 mgGAE g-1leaf. The extracts showed antioxidant activity, which can be attributed to the polarity of the solvent used and the nature of the compounds present in the matrix. Compounds of industrial interest were identified in the extracts (squalene, octacosanol, α-tocopherol and β-sitosterol) and the content of these compounds was influenced by the SP and these can be considered thermoresistant at 100 °C. The soluble protein content in the extracts was around 22.0% and the phenolic compound profile indicated the presence of phenolic acids, flavonoids and nicotinic acid.

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The formation of tropospheric ozone (O3) can be influenced by climatic factors, as by anthropogenic activities, including the emission of BTEX (benzene, toluene, ethylbenzene, and xylenes) from automobiles. Itaperuna, Rio de Janeiro, has deep valleys that facilitate the accumulation of atmospheric pollutants and experiences one of the hottest climates in the state. Thus, this study aimed to evaluate O3 and BTEX emissions in Itaperuna. Air samples were collected from August 2023 to April 2024. O3 was indirectly determined through its reaction with potassium indigotrisulfonate and measured using ultraviolet-visible spectroscopy. BTEX were analyzed using gas chromatograph with flame ionization detection. The O3 analytical method demonstrated good linearity (R2 = 0.989) and low limit of detection (LOD = 0.6 mg L 1). The results obtained for BTEX showed good recovery rates (mean = 90%). Principal component analysis correlated O3 formation and BTEX emissions with climatic factors and vehicle traffic. It is suggested that the increase of BTEX due to anthropogenic activities may enhance the formation of O3 in the afternoon. This pioneering study on O3 in Itaperuna is crucial for understanding the correlation between O3 and BTEX in urbanizing cities. Furthermore, it can provide a scientific basis for developing effective public policies in air quality management.

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We present the development and validation of a laser diode thermal desorption coupled with mass spectrometry (LDTD-MS/MS) as a high-throughput method for bioanalysis. This technique was applied clinically to determine the pharmacokinetics (PK) of the anticonvulsant drug lamotrigine (LAM) after administering two different oral formulations. Our method offers significant advantages over liquid chromatography in terms of sustainability. Sample preparation required just 50 µL of human plasma. Liquid-liquid extraction (LLE) overcomes protein precipitation for sample cleanup while avoiding any compromise in the desorption and ionization of LAM, thereby eliminating the need for microwell surface coating. This validated, internationally compliant method provided ultra-rapid LAM plasma level determination, with a 10 s runtime per sample. The linearity range of 20-2000 ng mL 1 effectively enabled the full capture of the PK profile of 36 volunteers. Such findings highlight the versatility of this approach, demonstrating its potential to align with evolving regulatory standards and potentially paving the way for its broader adoption in routine bioanalysis.

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The chemical composition of the essential oils isolated from the leaves and barks of Cinnamomum verum and Ocotea catharinensis (Lauraceae) species was characterized by gas chromatography-flame ionization detection (GC-FID) and gas chromatography-mass spectrometry (GC-MS) analyses. In C. verum essential oils, 14 and 21 chemical compounds were identified in the oils from the leaves and bark, representing 85.3 and 85.9% of the total composition of the oils, respectively. For O. catharinensis, 30 and 32 compounds were characterized in the essential oils from the leaves and bark, equivalent to 87.7 and 89.2% of the oil composition, respectively. It was observed that C. verum oils are considerably rich in monoterpenes (> 77%), while O. catharinensis oils present a predominance of sesquiterpenes, with emphasis on the content of these compounds in the oil obtained from the leaves of this species (60.5%), while in the bark there is a predominance of monoterpenes (47.8%). The main compounds characterized in C. verum oil from the leaves were cymene (21.2%) and 1,8-cineole (eucalyptol) (24.7%), while in the oil from the bark the major compounds were 1,8-cineole (38.9%), α-terpineol (12.9%) and terpine-4-ol (11.7%). In the O. catharinenses leaves oil, spathulenol (13.2%), α-pinene (10.2%) and β-pinene (8.4%) were the major components, while in the O. catharinenses barks oil, α-pinene (12.4%), 1,8-cineole (eucalyptol) (8.9%) and rosifoliol (9.4%) were the main constituents. The C. verum essential oil from leaves showed activity against the bacteria Serratia marcescens (minimum inhibitory concentration, MIC, 1.12 mg mL 1). The seasonality study with essential oils from the leaves of O. catharinensis and C. verum demonstrated great variation in the terpene composition, with summer being the most discrepant season.

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This study investigates the chemical diversity and compares the metabolites of Colletotrichum gloeosporioides extracted from potato dextrose broth (PDB) and rice media. C. gloeosporioides is a fungal pathogen known for compromising protease-rich edible fruits, such as papaya. Comparative analyses of the ethyl acetate extracts using 1H nuclear magnetic resonance (NMR) spectroscopy and gas chromatography-mass spectrometry (CG-MS) reveal significant variations in chemical diversity and enhanced metabolite production in rice media compared to PDB. High-performance liquid chromatographic technique applied to the rice ethyl acetate extract led to the identification of two new derivatives of colletotricandin, designated C and D, as well as two additional derivatives of thielavin, named 3-demethylthielavin M and 3”,3’-didemethyl-3-methylthielavin N. These newly identified compounds were thoroughly analyzed alongside previously known metabolites. The structure elucidation of the compounds was performed using NMR, high-resolution mass spectrometry (HR-MS), and GC-MS spectroscopy.