Resumo em Inglês:

This review presents data regarding the occurrence of antibiotics in several aqueous matrices in Brazil reported in the last twelve years (from 2010 to 2022). Despite limited research on the topic, Brazil has the highest number of published data on antibiotics in surface water (SW) among Latin American countries. However, these studies primarily focused on the southern and southeastern regions, providing an incomplete picture of antibiotic occurrence in the aquatic environment of the country. Data from 24 papers show the detection of 23 antibiotics in 5 aquatic matrices, including drinking water, ranging from 0.13 ng L-1 to 37.30 μg L-1. Occurrence in SW was the most reported, and sulfamethoxazole was the antibiotic most prevalent and concentrated in this matrix (7112.4 ng L1). Besides the fact that antibiotics are only partially removed in sewage treatment plants, in Brazil, only 55.8% of the sewage generated is collected, and 80.8% of the collected sewage is treated, which aggravates the release of antibiotics to the aquatic environment. This poses a significant concern due to potential harm to non-target organisms and antibiotic-resistant bacteria proliferation, worsening global antimicrobial resistance. Given this scenario, regular monitoring to assess the presence of antibiotics and resistant bacteria is crucial, enabling timely interventions and appropriate mitigation measures.

Resumo em Inglês:

The alpha-glucosidase enzyme of Candida albicans plays a vital role in the pathogenesis of candidiasis, a serious fatal disease in immune-compromised patients. The unavailability of the three-dimensional crystallographic structure of this enzyme creates a hindrance in developing novel and potent inhibitors. Here, an attempt has been made to design a stable three-dimensional conformer of alpha-glucosidase through in silico analysis which may be helpful for the designing of effective drugs. For this purpose, the oligo-1-6-glucosidase enzyme is used as a template for homology modeling of the alpha-glucosidase structure by Molecular Operating Environment 2011-12 software. The generated model was validated through ERRAT and Ramachandran tools, whereas its stability was studied through the molecular dynamics simulation technique. The obtained results indicate that model of alpha-glucosidase has stable secondary and tertiary arrangements. This finding may spur new directions for the rational designing and development of new antifungal inhibitors. Nevertheless, additional experimental investigations and validation are needed to confirm the in silico results of this study.

Resumo em Inglês:

Zika virus (ZIKV) is a mosquito-borne virus that has emerged as a major public health concern due to its association with severe neurological disorders. In recent years, there has been increasing interest in exploring natural products as potential therapeutics for ZIKV infection. This study aimed to predict the binding affinity of natural compounds to the ZIKV NS2B-NS3 protease (NS2B-NS3pro) using multiple molecular docking algorithms and semiempirical quantum mechanical methods. Our results demonstrate that semiempirical methods can improve the accuracy of molecular docking studies for natural compounds. In this particular case, the PM7 (Parametric Method Number 7) method showed a significant improvement in the coefficient of determination (R2 = 0.85). We expect this combined approach to aid in the development of natural product-based therapies for ZIKV infection and to highlight the importance of continued research in this field.

Resumo em Inglês:

Cold pressing is an environment-friendly mechanical extraction for oils from seeds. In this work, cold-pressed green Arabica coffee oil was investigated related to the influence of the pressing variables (preheating, exit diameter, screw speed, and particle size) on the chemical oil composition, mainly on the diterpenes and, for the first time in the scientific literature, on the content of serotonin amides (N-alkanoyl-5-hydroxytryptamides (Cn-5HT)). The oil yield from screw pressing varied from 2.65 to 6.27%, with major yields obtained as the size of the particle and temperature increased. Soxhlet extraction produced 9.46 ± 0.04% of oil. The fatty acid content of the oils varied from 32.79 to 33.49% and showed no significant difference among the different pressing conditions. The amount of the diterpenes kahweol and cafestol ranged from 13.33 to 16.72 mg g-1 and 37.11 to 47.14 mg g 1 of oil, respectively, summing 50.44 to 63.86 mg g 1 of diterpenes. The total content of Cn-5HTs ranged from 307.92 to 1716.52 µg g 1, being 114.42 to 577.37 µg g 1 for arachidic acid-5-hydroxytryptamide, (C20-5HT) and 193.50 to 1068.08 µg g 1 for behenic acid-5-hydroxytryptamide (C22-5HT) in oil, the most abundant in coffee bean. From the 16 cold press treatments, six conditions showed significant amounts of these compounds. Aspects related to the biological activity and relevance of coffee lipid diterpenes and Cn-5HTs are discussed.

Resumo em Inglês:

The present work carried out an extensive and deepened study regarding the physico-chemical characteristics of two Si-MCM-41-type supports, synthesized employing two distinct silica precursors, tetraethyl orthosilicate (TEOS) and rice husk ash (RHS), with the dispersion of nickel on the surface of the catalytic support. The direct influence of the active phase dispersion was analyzed, making a relationship with the formation of coke and with its performance on methane dry reform (DRM). The catalysts were prepared with 5, 10, and 20% (m/m) of Ni by wet impregnation method (with excess solvent), calcined at 800 ºC for 6 h, and characterized by the techniques of scanning electron microscopy and energy dispersive spectroscopy (SEM/ EDS), transmission electron microscopy (TEM), Brunauer-Emmett-Teller (BET)/Barret-Joyer-Halenda (BJH), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), temperature-programmed ammonia desorption (TPD-NH3), and H2-temperature-programmed reduction (TPR). The DRM experiments were carried out at 800 °C for 24 h with a 1:1 CH4:CO2 molar ratio. Analyzes of gaseous products were performed in gas chromatography (GC) and the coke produced was estimated by temperature-programmed oxidation (TPO). The best reaction results were obtained for catalysts with 20% nickel, which were selective and stable within 24 h of reaction. Comparing the TEOS and RHS catalysts for 20% Ni, the DRM results were very similar. The catalysts on RHS support demonstrated a significant low formation of coke, which can be considered negligible in a 24 h reaction.

Resumo em Inglês:

Silver nanoparticles (AgNp) were deposited on highly porous TiO2 surfaces by the dripping of a colloidal AgNp solution to provide antimicrobial activity. Micro-porous TiO2 surfaces were obtained on commercially pure titanium by micro-arc oxidation in an electrolyte containing Ca and P precursors. In addition, as silver can be toxic to cells, these surfaces were uniformly covered with the biocompatible and bioresorbable poly(lactic acid) (PLA) polymer by electrospinning, aiming at promoting a controlled release of silver ions to the medium. The resulting AgNp-containing surfaces were characterized by scanning electron microscopy (SEM), energy dispersive spectrometry (EDS) and X-ray diffraction (XRD), and in vitro assays were performed to evaluate their antimicrobial activity and bioactivity. Tests revealed that the surfaces showed antimicrobial activity against Staphylococcus aureus, with better results for the surfaces without PLA. However, all the surfaces presented good biocompatibility in assays with mouse MC3T3-E1 pre-osteoblasts, and greater cell differentiation for the polymer-coated surfaces. Finally, the PLA ultrafine fibers electrospun on the TiO2/AgNp surfaces allowed a controlled release of silver ions in the phosphate-buffered saline (PBS) medium.

Resumo em Inglês:

A series of biologically active N-acylamino amides were synthesized from readily available amino acids and common fatty acids from oil seeds, including the pharmacophoric group in the family of herbicides propanil, linuron, and diuron. The esterification followed by N-acylation with long-chain fatty acids was carried out with O-(benzotriazole-1-yl)-N,N,N’,N’-tetramethyluronium tetrafluoroborate (TBTU) as activating agent. The N-acylamino esters were synthesized and isolated in good yields (70-98%), which after the hydrolysis step, provided the N-acylamino acids. Finally, new N-acylamino amides were obtained from the reaction with 3,4-dichloroaniline in the presence of TBTU and N,N-diisopropylethylamine (DIPEA), in yields between 24-83%. Bioassays were conducted against arthropod strawberry pests Chaetosiphon fragaefolii, Duponchelia fovealis, and Drosophila suzukii, without any registered compound for use in strawberry crops in Brazil. The bioassay studies showed promising results, with mortality percentages ranging from 20-80%, and the best relative mortality by N-oleyl glycinamide, suggesting a possible fatty chain-amino acid synergistic bioactivity. Overall, this study provides an efficient and sustainable method for synthesizing biologically active N-acylamino amides from abundant natural sources, with potential applications in the development of ecofriendly agrochemicals.

Resumo em Inglês:

The environmental impact of pharmaceuticals is a significant concern, as understanding their presence, spread, and harm in coastal regions remains limited. The occurrence of non-steroidal anti-inflammatory drugs (NSAIDs), namely, mefenamic acid (MFN), diclofenac (DCF) and naproxen (NPX) were studied in river waters. Four sample collections were carried out in five points in the dry and rainy seasons. Solidified floating organic drop microextraction (SFODME) coupled with high performance liquid chromatography using diode array detection (HPLC-DAD) were applied to quantify the presence of MFN, DCF and NPX in river water samples. DCF had the highest concentration (640 ng L-1), followed by NPX (410 ng L-1). MFN was not detected in any point within the used working range (limit of detection (LOD) of 0.07 µg L-1). Additionally, an assessment was conducted to evaluate the environmental risk associated with the pharmaceuticals detected in freshwater, specifically in various organisms including algae, mollusks, amphibians, fish, and cnidarians, spanning different trophic levels. The ecotoxicological assessment showed risks ranging from low to high, indicating deleterious effects on several exposed species. No high environmental risk was detected in the sampling areas. Although no immediate negative effects were detected, the potential impact on non-target species should not be disregarded.

Resumo em Inglês:

Combining direct targeting, enhanced cellular uptake, photothermal transduction capacity, and biocompatibility in the same system is a challenge to make the application of nanoparticles in biomedicine real. This study involves the functionalization of gold nanoparticles (AuNPs) in a few steps with strategic macromolecules to provide characteristics that are key to theragnostic agents. Polyethylene glycol (PEG) is hydrophilic and can improve nanoparticle stability and circulation lifetime. Polylactic acid (PLA) is a biodegradable hydrophobic polymer important to guarantee the interaction and uptake through the cellular membranes. Folate provides specific targeting because tumors usually overexpress folate receptor proteins. Single, double, and triple functionalization of spherical and rodlike AuNPs with these ligands provided different aggregation, stability, and plasmonic properties. Triple functionalization ensured simultaneous nanoparticle stability in an aqueous medium and enhanced cellular uptake. Infrared irradiation increased the temperature of gold nanorods more than of gold nanospheres due to the longitudinal surface plasmon resonance band. The results suggest that this functionalization strategy can be used to tune the desired properties for applications of gold nanoparticles, such as imaging and photothermal therapy in biomedicine research.

Resumo em Inglês:

Inga edulis fruits, an important cultivation commonly associated with coffee and cacao farming, were collected from Baturité, located in Ceará, Brazil. Polysaccharides from Inga edulis pods were extracted using citric acid solution, and the impact of the extraction conditions in the properties of the resultant polysaccharide such as the degree of methyl-esterification behavior and galacturonic content were evaluated utilizing Taguchi approach, an efficient and easy statistical tool. For the study, the extraction conditions applied were pH (2.4, 5 and 7), time (1, 2 and 3 h) and temperature (70, 80 and 90 °C). The condition which provides the higher degree of methyl esterification allied to higher galacturonic acid content was pH 2.4, time 1 h and temperature 90 °C. For this condition, the extraction yield obtained was 3.97% m/m polysaccharide/botanical material. The emulsifying capacity and emulsion stability were also evaluated, and the emulsions with lower concentrations of polysaccharide provided the best results about emulsifying action. In the best of our efforts in research, the characterization of polysaccharide from fruit pods of Inga edulis is reported for the first time and this research contributes to the knowledge about botanical potential of this vegetal species and reinforces its potential as industrial crop.

Resumo em Inglês:

Heavy metals have been widely discussed as a significant cause of environmental disasters in recent decades. One of the main focuses has been exploring agents and mechanisms capable of removing these metals from nature. Under this perspective, xanthates have been studied as sequestering agents of these metals in aqueous environments. In this theoretical study, complexes of cadmium(II) and mercury(II), with different coordination modes and geometric isomers of the xanthate ligands (n-propyl, n-butyl, and n-pentyl xanthates), were evaluated using density functional theory. To verify the versatility of coordination modes of the xanthates, monodentate and bidentate structures were optimized. For these compounds, structural, thermochemical, and electronic parameters were studied. The thermochemical results showed that all complexes are formed through exothermic and spontaneous processes. Electronic analysis showed that the mercury(II) complexes have a higher covalent character of the Hg-S bond, in contrast with the cadmium(II) complexes, which exhibited a higher ionic character of the Cd-S bond. Through the analysis of the natural bond orbitals, the Lewis acid-base nature of these complexes was confirmed and corroborated by the softness calculations, with the participation of the p orbitals of the sulfur and s orbitals of the metal centers.

Resumo em Inglês:

In this work, the molecular properties of the (E)-3-(4-nitrobenzylidene)-2-(4-methoxyphenyl)-2,3-dihydro-1-(phenylsulfonyl)-quinolin-4(1H)-one were studied, both in a solid and isolated state. The effect of changing the substituent groups –OCH3 and –Cl in the phenyl portion was verified, where the structural and electronic properties were compared. The density functional theory was employed using the hybrid exchange-correlation functional with long-range correction M06-2X, combined with the polarized and diffuse basis set 6-311++G(d,p), in the gas phase. The electronic structure was also analyzed by frontier molecular orbitals and molecular electrostatic potential maps, where information about its chemical reactivity was obtained. Also, the supramolecular arrangement was analyzed by Hirshfeld surface (HS), 2D fingerprint plots, and quantum theory of atoms in molecules (QTAIM). The natural bond orbitals (NBO) calculations were carried out to analyze the stability and hyperconjugation energy. Finally, molecular docking was carried out to investigate the affinities of the quinoline-chalcone with a bacterial protein (Agrobacterium pathogens) and an ecdysone receptor-potential pesticidal activity. The results encourage further in vitro and in vivo analyses of the two kinds of organisms investigated.

Resumo em Inglês:

Caparaó and the Fluminense northwest regions are nationally recognized by the important contribution on coffee production and exportation. Adulterations involving specialty coffees result in a decrease in the quality of the final product. However, obtaining many different samples from the same region is unfeasible in some cases, needing strategies to work with a limited number of samples for pattern recognition. Thus, this work is the first to use the construction of synthetic samples (SS) for analysis of coffees, and its objective is to identify adulterations in specialty coffees with bark, straw and low-quality beans, using UV-Vis spectroscopy, associated with chemometric methods. The synthetic samples partial least square discriminant analysis (SS-PLS-DA) showed better specificity, sensitivity and reliability rates than the Hard PLS-DA models. One-class methods (soft independent modeling of class analogy (SIMCA) and data driven soft independent modeling of class analogy (DD-SIMCA)) showed low specificity and reliability. The discriminant methods together with the synthetic samples proved to be adequate to identify adulterations in specialty coffees.

Resumo em Inglês:

In 2008, there was a large endosulfan spill in one of the most important rivers in southeastern Brazil. However, no studies were found to assess the persistence of endosulfan in this environment. The persistence of endosulfan and its metabolites, in addition to other organochlorine pesticides, was evaluated in water samples collected from the Pirapetinga River and Paraíba do Sul River. The solid phase extraction method was modifed and validated for 15 organochlorine pesticides and the hyperspeed separation method was applied using comprehensive two-dimensional gas chromatography coupled with time-of-fight mass spectrometry. The limit of detection range was 0.38 and 17.96 ng mL−1 and limits of quantifcation were between 1.18 and 54.43 ng mL−1. Endosulfan lactone was detected in the Pirapetinga River (point 4 rainy season, 255 ng mL−1 and point 5 dry season, 142 ng mL−1), in addition to hexachlorocyclohexane (point 6 rainy season, 40.69 ng mL−1).

Resumo em Inglês:

Industrial waste products are of biotechnological interest due to their abundance and can be utilized as protein sources for the production of bioactive peptides through hydrolysis. The utilization of yeast residues from the brewing industry has been demonstrated to be a viable method for obtaining protein hydrolysates. The degree of hydrolysis and soluble total protein of the hydrolysates were evaluated for optimization purposes to achieve a product with a high proportion of soluble organic nitrogen, increased levels of bioactive peptides and amino acids. Both alkaline and enzymatic hydrolysis processes were tested. The hydrolyses were carried out with the aim of large-scale implementation. The treatments were effective in liberating intracellular content and producing biologically functional hydrolysates, with degree of hydrolysis values ranging from 28 to 63% and total protein from 2.95 to 8.28% at the optimum points confrmed by statistical analysis (analysis of variance (ANOVA)). The hydrolysate produced with Alcalase® exhibited the highest peptide intensity, while the hydrolysate produced with Flavourzyme® showed the highest concentration of free amino acids. The peptides were identifed by mass spectrometry and were found to have biological activities according to the Biopep database. This study presents a quick and economically feasible approach for the implementation of a pilot project for the reuse of this waste.

Resumo em Inglês:

Campomanesia adamantium is native of the Brazilian Cerrado, and its leaves are popularly used as anti-infammatory, antidiarrheal, and antiseptic in the urinary tract. This study aimed to develop and validate an analytical method by high-performance liquid chromatography for the simultaneous quantifcation and evaluation of the seasonal variability of gallic acid, catechin, and epicatechin, during 12 months, in C. adamantium leaf extracts. Chromatographic separations were performed with a mobile phase gradient of acetonitrile and 0.05% (v/v) trifuoroacetic acid solution, fow rate of 1.0 mL min−1, detection at 210 nm, C18 column (150 × 4.6 mm, 5 μm) and column oven temperature of 35 °C. The analytical method developed was selective, linear, precise, accurate, robust, and without matrix effect. The parameters obtained in the present study meet the requirements established by national and international guidelines. The best time for leaves harvesting, with the highest levels reached, was in September (0.0626%, m/v) and August (0.044%, m/v) for gallic acid, in June (0.3953%, m/v) and July (0.3804%, m/v) for catechin, and from May (0.1622%, m/v) and June (0.1415%, m/v) for epicatechin, in the dry season. Therefore, this study contributes by providing parameters for quality control of the raw material C. adamantium.

Resumo em Inglês:

The UV irradiation causes the generation of reactive oxygen species in the skin that mediate oxidative damage, favoring photoaging and skin cancer. Photoaging can be mitigated with the use of plants with antioxidant capacity. This study sought to evaluate the photoprotection capacity of two extracts of Guazuma ulmifolia Lam., aqueous (G1) and acetonic (G2), on UV-A and UV-B irradiated L-929 cells, besides the wound healing capacity. In the antioxidant evaluation, it was found that the extracts have great antioxidant potential. In the irradiation tests, G2 increased cell viability by 19.99%. Furthermore, both extracts have shown wound healing capacity. There was a signifcant restoration of the superoxide dismutase and catalase enzymatic activity by G2 and through ultra-high performance liquid chromatography coupled to high-resolution mass spectrometry (UHPLC-HRMS/MS), two antioxidant compounds were identifed: (epi)catechin and procyanidin. The results showed that the extracts are promising antioxidants, and may collaborate in wound healing, with emphasis to G2 which protected cells from UV-A irradiation.