Resumo em Inglês:

This study searched for a new pre-formulation based on the natural compound from the class of the avermectins, named abamectin (ABA), in order to improve its action against Aedes aegypti larvae by complexation with β-cyclodextrin (βCD). Concerning the low aqueous solubility of ABA, even in the presence of βCD, it was also invoked the strategy of working with hydrophobic nanoprecipitates (HNPs). For these purposes, molecular and supramolecular characterizations of 1:1 ABA/βCD complex and evaluation of its toxicity against A. aegypti larvae were performed. In the physical-chemistry characterizations, changes in the infrared spectra and thermal profiles in relation to precursors confirmed the occurrence of interactions between ABA and βCD in solid state. Nuclear magnetic resonance (NMR) data suggest the inclusion of ABA in βCD via benzofuran ring. Isothermal titration calorimetry (ITC) experiments allowed to verify the formation of complex with a 1:1 stoichiometry, which was entropy driven. The dynamic light scattering and zeta potential data from inclusion compounds demonstrated changes in the size of the ABA/βCD HNP if compared with the ABA HNP. Finally, the results for biological assays demonstrate that the strategy to prepare the inclusion compound led to an increase in the larvicidal activity in relation to free ABA.

Resumo em Inglês:

Two series of allyl sulfonamides, prepared from Morita-Baylis-Hillman adducts and primary aromatic sulfonamides, were fully characterized. The Z configuration for the products derived from 2-[hydroxy(phenyl)methyl]acrylonitrile (1) and E configuration for those derived from methyl 2-[hydroxy(phenyl)methyl]acrylate (2) were confirmed by X-ray diffraction for one compound of each series (1e, 2f). Density functional theory calculations for all allyl sulfonamides agreed with the X-ray crystallographic data. X-ray diffraction studies indicate that these compounds form dimers in their crystal structures. Fingerprint plots show that compound 1e is stabilized by H⋯H, C⋯H/H⋯C, O⋯H/H⋯O and N⋯H/H⋯N interactions, while the compound 2f has no N⋯H/H⋯N contacts. Hirshfeld surface analyses were performed to gain insight into the behavior of these interactions. Calculated frontier orbitals showed that their highest occupied and lowest unoccupied molecular orbitals are antibonding orbitals. The allyl sulfonamides 1e and 2f are among the most active compounds in each series, inhibiting approximately 60% of the mycelial growth of Botrytiscinerea at 3 mmol L-1.

Resumo em Inglês:

The present work presents a strategic sequential experimental planning to evaluate the removal of methylene blue dye from aqueous medium by electrocoagulation combined with dissolved air flotation. Effect of electrode pairs, electrode spacing, contact time, initial pH, voltage, and pressure were optimized according to the following response variables: color, final pH, turbidity, and dye removal. The best-achieved optimized conditions were: 4 pairs of electrodes, 2.5 cm spacing, electrolysis time of 203 min, initial pH 4, voltage of 32 V, and no pressure by dissolved air injection. Among the experimental results, it was possible to obtain a maximum removal of 95.1% of the dye. The analysis of the response surfaces showed that the initial pH has a great influence on the final characteristic of the treated effluent. Through the study of optimization, synthetic effluents have been obtained that meet the discharge standards according to the current Brazilian environmental legislation.

Resumo em Inglês:

The Annonaceae family of plants is one of the most anatomically and structurally uniform families. Chemotaxonomy is a common practice to determine the chemical patterns within these families at different phylogenetic levels. The aim of this study was to build a dataset of all the secondary metabolites isolated within the Annonaceae family and to perform the respective chemotaxonomic analysis using self-organizing maps (SOMs). This dataset is composed of 5321botanical occurrences and 1860 unique molecules present in all subfamilies of the Annonaceae. Diterpenes account for 366 unique compounds and 533 botanical occurrences seen in both Annonoideae and Malmeoideae subfamilies. The Annoneae, Xylopieae and Miliuseae tribes had the highest number of botanical occurrences and were therefore selected for the analysis. Molecular descriptors of the diterpenes and their respective botanical occurrences were used to generate the SOMs. These SOMs demonstrated clear and indicative tribe separations, with a match rate higher than 70%. Our results corroborate with the morphological and molecular data. These models can be used to predict the phylogenetic location of certain diterpenes and to accelerate the research of Annonaceae secondary metabolites and their biological potentials.

Resumo em Inglês:

The coronavirus pandemic has been causing damage to many nations, as public and private health systems deteriorate by the increasing demand. Some infected patients have culturable severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) even though not presenting any symptoms, and therefore, are probably able to transmit it. Correctly diagnosing and isolating infected patients is an important step towards preventing new infections. Current diagnostic methods rely mainly on reverse transcription quantitative polymerase chain reaction (RT-qPCR). Methods such as reverse transcription loop-mediated isothermal amplification (RT-LAMP) have risen as viable alternatives, as they are cheaper and require less infrastructure, they have the potential to be applied in low-resource scenarios and even at point-of-care. Here we report a colorimetric RT LAMP assay capable of detecting SARS-CoV-2 in ribonucleic acid (RNA) from saliva. In some cases, the test was able to detect viral RNA before symptom onset and even in a self-reported asymptomatic carrier. It had a limit of detection of 300 copies per reaction and showed a sensitivity of 80%, a specificity of 100%, a general accuracy of 99.59%, and a Cohen’s kappa of 0.887. The possibility of detecting positive cases even before the clinical manifestation shows great potential and can contribute to controlling the pandemic.

Resumo em Inglês:

The influence of light and temperature stress conditions and oxygen availability on the chemical composition of Satureja montana and Lavandula angustifolia essential oils is reported. Photostability and thermal stability were evaluated by gas chromatography-mass spectrometry (GC MS) analysis, comparing composition before and after the applied regimes. In Satureja montana essential oil, the amount of thymol (13.0-11.9%) and carvacrol (10.3-9.4%) decreased at elevated temperature and in the presence of air, with a simultaneous increase of p-cymene (24.2 26.2%) while in an inert atmosphere the composition remained the same as in fresh oil. Light caused a dehydrogenation of α-terpinene (2.1-0.9%) and γ-terpinene (5.6 4.7%) to p-cymene (24.2-25.9%) and decrease of trans-caryophyllene (5.1-4.3%). In Lavandula angustifolia essential oil, compounds sensitive to elevated temperature and the presence of oxygen were cis ocimene (2.8-2.2%) and trans ocimene (2.6-2.0%), alloocimene (3.0-2.3%), trans caryophyllene (4.3-3.6%) and β-farnesene (1.7-1.2%). Irradiated samples showed a decrease in the content of cis-ocimene (2.8-1.9%), alloocimene (3.0 2.0%), crypton (0.6-0.1%), cuminal (0.3-0.0%), trans caryophyllene (4.3-3.5%), β-farnesene (1.7-1.1%) and germacrene-D (0.5-0.1%) and an increase of trans-ocimene (2.6-3.5%), β-bourbonene (0.0-0.2%) and several unidentified peaks. Both oils showed an individual response to light and temperature stress. The absence of oxygen and light is the only storage regime under which the initial composition can be preserved.

Resumo em Inglês:

Sunflower oil has several properties that are valuable to the human skin and health; however, they are target of adulterations. In this study, in order to evaluate the authenticity of edible and cosmetics based on sunflower oils, the triacylglycerol (TAG) profiles using direct infusion electrospray ionization mass spectrometry (ESI-MS), the fatty acid (FA) composition by gas chromatography with flame ionization detection (GC-FID) and principal component analysis, of seven commercial samples were determined and the results obtained were compared with the pure sunflower and soybean oils. Of the seven brands analyzed, just one sample presented only sunflower oil in its composition; two stated in the label soybean addition; and four did not present the real composition of the product in the label. Therefore, GC-FID and ESI-MS analysis in conjunction with principal component analysis (PCA) demonstrated that they are complementary techniques and could be applied in food industries to assess the quality of vegetable oils, since results showed the need for stricter quality control for this product.

Resumo em Inglês:

A series of 3-amino substituted ocotillol-type derivatives were designed and synthesized for the first time. The in vitro antibacterial activity tests showed that some of the new compounds exhibited excellent antibacterial activity. Compound 13d, which was the most active one, displayed particularly strong antibacterial activity against S. aureus, B. subtilis, MRSA (methicillin-resistant S. aureus) and E. coli with minimum inhibitory concentration (MIC) values of 1-4 μg mL-1. Further research also suggested that 13d showed low cytotoxicity to human normal cells HEK-293 and L02, strong synergistic effects with kanamycin or chloramphenicol and a broad antibacterial spectrum including against multidrug-resistant strains. This active molecule 13d also induced bacterial resistance more slowly than norfloxacin and colistin. Furthermore, the research results demonstrated that this type of compounds could disperse the established bacterial biofilms, thus suppressing or delaying the development of drug resistance. Mechanism studies have shown that compound 13d could damage the integrity of cell membranes, which in turn facilitated the antibacterial agents binding to deoxyribonucleic acid (DNA), leading to cell death. Therefore, these results indicated that the membrane active ocotillol-type derivatives are a promising class of antibacterial agents to fight against super bacteria and deserve further attention.

Resumo em Inglês:

A bioaccessibility test with raw and cooked lamb meat samples was performed. The evaluated cooking devices were grill, microwave oven, air fryer, pressure cooker, and electric oven. Physicochemical parameters and the total mass fraction of Cu, Fe, K, Mg, P, and Zn were determined in raw and cooked samples by inductively coupled plasma optical emission spectrometry (ICP OES). The trueness was evaluated using certified reference materials, with recoveries from 87 to 101%. The pressure cooking presented the major changes, including the highest values of internal temperature, loss of inorganic elements after cooking, and the lowest values of moisture and analyte mass fractions. An in vitro gastrointestinal simulation was performed, and the method was validated by an addition and recovery test, in which the trueness varied from 87 to 115%. The bioaccessibility ranged between 28-56, 4-19, 68-76, 41-54, 48-57, and 1-21% for Cu, Fe, K, Mg, P, and Zn, respectively. The cooking methods promoted changes in the meat samples, thus affecting the bioaccessibility of the nutrients. Based on the recommended dietary intake (RDI) calculation, lamb meat can be considered a good Fe, P, and Zn source.

Resumo em Inglês:

Grape seed is a waste product from the wine and juice industries. However, vegetable oil can be extracted from it, which is a renewable chemical with a huge potential application after chemical modifications, such as epoxidation and maleinization processes. This paper therefore deals with the use of grape seed oil, to produce its epoxidized and maleinized derivatives. Both derivatives were synthesized in order to improve the conversion (99.4%), yield (98.9%) and selectivity (99.5%) values, as well as to decrease the reaction time (3 h) using cleaner energy sources and heterogeneous catalysts, which can be used 4× without regeneration and obtaining similar conversion and yield values, and at least 5× keeping high selectivity. Based on the characterization results, both grape seed oil derivatives may be applied in different fields, including polymer chemistry as a monomer, coating, and paint. In addition, they can be an option to industries that use petrochemical derivatives as precursors.

Resumo em Inglês:

In this work, a method for food dyes determination in fibrous fruit pulps was developed. The analytes Tartrazine, Twilight Yellow FCF, Erythrosine, Orange G and Allura Red were analyzed by reverse phase chromatography with diode array (DAD) detection. The sample preparation consisted of a simple procedure, based on initial pH adjustment of the sample (pH = 10.0), followed by an extraction with acetonitrile (5.0 mL and agitation for 30 s), ultrasonic (5 min) and centrifugation (4000 rpm, 20 ºC, for 20 min). The supernatant had its pH adjusted to 3.0, followed by filtration. The method was validated, with the analytical curves prepared in a matrix, in the range of 50to150mg kg-1 for all the analytes studied (determination coefficients (R2) > 0.99). The method veracity was evaluated in terms of recovery, obtaining recoveries of 93-110%. The repeatability was less than 13.7%, while the intermediate precision was less than 19.0%. The limits of detection and quantification were determined, being 15 and 30 mg kg-1, respectively. The combined relative uncertainties were less than 13.8%. Therefore, it can be concluded that a simple method was developed, suitable for monitoring the presence of dyes in fruit pulps in routine analyzes.

Resumo em Inglês:

Ozone and hypochlorite are used for the disinfection of water and is essential to monitor these. In this paper, methods based on digital images were developed to determine these analytes in waters using the malachite green dye. The oxidation of the reagent with ozone was very fast and with hypochlorite occurred in 10 min in pseudo-first-order kinetics. New software called ICCA was developed for the capture and processing of red, green and blue (RGB) data, which is planned for digital image analysis. In addition, the recently proposed parameters analytical resolution and N9 were used to define some study conditions. An evaluation of different response functions and white correction of the webcam were done, having thrown some light on the subject to this theme. Their optimization showed a linear range from 0.6 mg L-1 to 5.0/6.0 mg L-1 (O3/Cl, respectively). The figures of merit were similar for both. The methods were validated and the recoveries achieved were between 85.0 and 96.0% (ozone) and 101.0 and 119.0% (hypochlorite).