cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14303927
title: Biodegradation of the Pyrethroid Pesticide Esfenvalerate by a Bacterial Consortium Isolated from Brazilian Savannah

description: New biocatalysts for bioremediation techniques are necessary nowadays. Therefore, a bacterial consortium isolated from Brazilian Savannah was employed for biodegradation of 100 mg L-1 esfenvalerate in liquid culture medium. The bacterial consortium (Lysinibacillus xylanilyticus CBMAI2085, Bacillus cereus CBMAI2067, Lysinibacillus sp. CBMAI2051 and Bacillus sp. CBMAI2052) biodegraded this pyrethroid efficiently. The assays were conducted in triplicate, and after 12 days, 90% of the pesticide was degraded producing 3-phenoxybenzoic acid (35.0 ± 3.1 mg L-1) and 2-(4-chlorophenyl)-3-methylbutanoic acid (34.0 ± 2.8 mg L-1). The bacterial consortium (52 ± 5% biodegradation) was more efficient in the biodegradation than the average of the same strains solely employed (40 ± 7% biodegradation), showing that the use of consortia is an interesting approach. However, the strain Bacillus cereus CBMAI2067 (67 ± 3% biodegradation) was more efficient than the bacterial consortium, showing its potential as source of carboxylesterases and proving that, in this case, the use of a unique efficient strain is more adequate.
DOI: 10.6084/m9.figshare.14303924
title: Catalytic Dehydration of Glycerol to Acrolein over Aluminum Phosphate Catalysts

description: Gas phase conversion of glycerol to acrolein over a variety of aluminum phosphate (AlP) catalysts synthesized by a simple replacement reaction method with a variation in calcination temperature (300-700 ºC, AlP-300, AlP-400, AlP-500, AlP-600, and AlP-700, respectively) has been investigated. The textural properties, acidities and coke contents of the samples were also determined. The catalysts were presented in an amorphous state when the AlP sample was calcined below 500 ºC. Further increasing the calcination temperature promoted the formation of orthorhombic α-AlPO4 crystal. The weak acid sites increased when the calcination temperature was raised from 300 to 500 ºC. However, the weak acid sites decreased when the AlP was calcined above 500 ºC. The acidity of the catalyst played a crucial role in the glycerol dehydration reaction. The maximum acrolein selectivity of 66% at 98% glycerol conversion was obtained over AlP-500 catalyst, due to the largest number of acid sites and appropriate textural properties. AlP-700 exhibited the lowest glycerol conversion, owing to the formation of orthorhombic α-AlPO4 crystalline phase and the lowest amount of acid sites under high calcination temperature. The significant reduction in the acidity of the used sample led to a decrease of glycerol conversion.
DOI: 10.6084/m9.figshare.14303922
title: Antimicrobial High-Density Polyethylene (HDPE)/ZnO Nanocomposites Obtained by in situ Polymerization

description: Nanostructured zinc oxide (ZnO) prepared by combustion in solution was used to obtain nanocomposites. The ZnO particles were characterized by Brunauer-Emmett-Teller (BET), X-ray diffraction (XRD), and scanning electron microscopy (SEM), showing crystallite size of 32 nm and a superficial area of 32.6 m2 g-1. Nanocomposites with 1, 3, and 5 wt.% of ZnO in the polymeric matrix were obtained using the in situ polymerization of ethylene with catalytic activities between 1500-1700 kg (molZr h PE)-1. The high-density polyethylene nanocomposites (PEZnO) were characterized by thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), SEM, and transmission electron microscopy (TEM). The nanocomposites with 1 wt.% ZnO gave excellent mechanical properties, and all were active against Gram-positive (Staphylococcus aureus) and Gram-negative (Escherichia coli) bacteria.
DOI: 10.6084/m9.figshare.14303919
title: Synthesis, Characterization and Antimicrobial Activities of Pentacyclic Oxadiazadiborinanes

description: In this study we have expanded upon a family of substituted pentacyclic oxadiazadiborinane derivatives from the condensation of carbohydrazide with ortho-formylphenyl boronic acid derivatives containing a variety of chemical and physical properties. All new complexes have been characterized fully including two single crystal X-ray diffraction studies which confirm the solid-state structure of these species along with an unusual methanol activation product, which appears to be a minor solid-state side product. The lack of inherent solubility of these compounds in common physiological media precluded us from doing traditional antimicrobial activities. To circumvent this problem, we incorporated these boron compounds into chitosan films. Only weak or moderate activities against Gram-negative and Gram-positive bacteria were observed in this study.
DOI: 10.6084/m9.figshare.14303918
title: Voltammetric Determination of Free and Total Manganese in Tea Infusions

description: Tea infusions are a source of mineral nutrients, including manganese. Although it is classified as an essential element, the excess of manganese is toxic for humans and its toxicity depends on its bioavailability. In this context, we propose a simple procedure to determine free and total manganese in black tea infusions by square-wave voltammetry (SWV). Free manganese was directly quantified in the samples after simple sample dilution in 0.1 mol L−1 acetic acid/acetate buffer (pH = 4.5) while total manganese determination was carried out after sample digestion with oxidant mixture (HNO3 + H2O2). For comparison, cloud point extraction was performed to remove organic-bound manganese and the content of free metal (not extracted) measured by flame atomic absorption spectrometry (F AAS) agrees with the values obtained by the proposed SWV procedure. The limit of detection and quantification were estimated for manganese determination as 0.06 and 0.20 µg L−1, respectively, with a linear range observed between 20 and 250 µg L−1. The coefficient of variation was 9.7% (50 µg L−1, n = 10). The procedure was applied to determination of free and total manganese in black tea bags and the results were compared with literature procedures employing F AAS.
DOI: 10.6084/m9.figshare.14303917
title: Preparation and Characterization of the β-Cyclodextrin Inclusion Complex with Benzbromarone

description: Benzbromarone (BZB) is a drug that has diuretic activity and is used in the gout treatment. Its therapeutic efficiency is decreased by its low water solubility (11.8 mg L-1) and highly hydrophobic aspect (logP 2.7), which are responsible for affecting its intestinal absorption and bioavailability. BZB inclusion complex (IC) aims at increasing the drug solubility in water and reduce adverse effects resulting in more efficient formulations. The coprecipitation encapsulating method was used to obtain the IC of BZB in β-cyclodextrin (β-CD) and the complex (BZB@β-CD) was characterized via physical-chemical analysis. A comparative study of time-dependent density functional theory (TD-DFT) and configuration interaction singles (CIS), along with “our own N-layered integrated molecular orbital and molecular mechanics” (ONIOM) method, has been carried out on the UV-Vis absorption of BZB and BZB@β-CD. The qualitative description of the simulated spectrum, given by ONIOM(CIS:PM6), is in accord with the formation of BZB@β-CD. It only became possible when phosphate buffer (pH 7.4) was used to prepare the solutions, since the complex formation did not occur in deionized water or buffered acid. Furthermore, by using the Job plot, the Scatchard method and fluorescence, it was possible to conclude that the complex molecular stoichiometry was 1:1 (1 BZB to 1 β-CD).
DOI: 10.6084/m9.figshare.14303915
title: A Choline Chloride-Ethylene Glycol Deep Eutectic Solvent Based on Magnetic Polydopamine with Preconcentration and Determination for Sulfonylurea Herbicides in Water Samples

description: In this study, a novel deep eutectic solvent (DES) containing choline chloride and ethylene glycol was synthesized, and the magnetic polydopamine (PDA) was modified with this deep eutectic solvent to form Fe3O4@PDA-DES. Fourier transformed infrared spectroscopy, scanning electron microscopy, and vibrating sample magnetometer were used to characterize the proposed adsorbent. Then, this magnetic material was used as an adsorbent in the magnetic solid phase extraction process for the extraction of four sulfonylurea herbicides in water samples. The main parameters relevant to this method were investigated. Under the optimum conditions, the linearity was obtained by five points in the concentration range of 1.0-200 µg L-1 and with the correlation coefficients (r) ≥ 0.9927. The enrichment factors were in a range of 495 to 615 and the relative standard deviations were less than 4.3%. The limits of detection varied from 0.0092 to 0.0113 µg L-1. The recoveries of environmental water samples were 61.9 to 100.1%, and the recoveries of drinking water samples were 71.1-101.9%. All results highlighted the excellent potential of magnetic solid phase extraction coupled with ultra-high performance liquid chromatography strategy in selective separation and extraction of sulfonylurea herbicides in water samples.
DOI: 10.6084/m9.figshare.14303913
title: Mango (Mangifera indica) Aroma Discriminate Cultivars and Ripeness Stages

description: Mango (Mangifera indica) has many nutritional attributes that stimulate its consumption, such as sweetness, balanced acidity and intense fruity aroma. In this study, it was demonstrated that both the variety and ripening stage have a significant impact on the aroma of mango. The volatile compound profile of “Tommy Atkins”, “palmer”, “espada” and “Carlota” varieties in green and ripe stages were characterized by headspace solid-phase microextraction gas chromatography mass spectrometry (HS-SPME/GC-MS). Thirty-three volatile compounds were identified, 30 from “Tommy Atkins”, 29 from “espada”, 25 from “palmer” and 10 from the “Carlota” variety. The major compounds were monoterpene and sesquiterpene hydrocarbons, regardless of the degree of maturity. However, the oxygenated monoterpenes, esters and lactones were also identified as minor compounds. δ-3-Carene terpene is the most abundant in the varieties “Tommy Atkins” and “palmer”, α-terpinolene is the most abundant in the cv. “espada”, and myrcene in cv. “Carlota”. The profile’s aroma obtained by HS-SPME/GC-MS associated with multivariate data analysis lead to discrimination of four mango varieties in green and ripeness stages. Therefore, the volatile compounds markers of fruit maturation identified in this study can be used to increase the efficiency of mango sorting to improve quality control and meet the consumer market requirements.
DOI: 10.6084/m9.figshare.14303912
title: Chitosan Nanoparticles Loaded with Carvacrol and Carvacryl Acetate for Improved Anthelmintic Activity

description: Carvacrol (CV) and carvacryl acetate (CVA) are bioactive compounds that have anthelmintic action and the nanoencapsulation may be an alternative to potentialize their efficacy. The aim of this work was to nanoencapsulate CV and CVA using chitosan/gums and evaluate cytotoxicity and the anthelmintic activity. A 24 factorial experimental design was performed to determine the influence of gum type (arabic or chichá), amount of surfactant and the number of layers in the nanoencapsulation degree. CVA and CV presented encapsulation efficiency (EE) optimum values of 90 and 20% (experiments 8 and 9), respectively. The monolayer and bilayer formulations presented maximum size of 479 and 811 nm, respectively. Nanoencapsulated CVA (nCVA) with bilayer coating and higher surfactant levels showed good thermal stability and no toxicity. In vitro kinetics for nCVA with chitosan/chichá gum showed slower release profiles than nCVA with chitosan/gum arabic, with 50% release after 30 and 20 h, respectively. CVA and nCVA at a concentration of 150 µg mL−1 reduced the motility of H. contortus adult nematodes by 100 and 91.7%, respectively. In summary, nCVA chitosan/chichá gum showed high encapsulation efficiency, favorable release rate and anthelmintic activity against H. contortus.
DOI: 10.6084/m9.figshare.14303910
title: Evaluation and Geostatistical Study of Toxicological Risk by Water Ingestion with Al, Ba, Fe and Pb in Communities Close to Industrial Areas in the Brazilian Amazon

description: This study provides a risk assessment and risk maps related to the consumption of water contaminated by Al, Ba, Fe and Pb in an industrial area in the Brazilian Amazon. A total of 120 samples of drinking water were collected from 26 locations in the municipality of Barcarena, Pará State. Multiple elements were analyzed by inductively coupled plasma optical emission spectrometry. The quantifiable elements in the samples were Al, Ba, Fe and Pb. Risk assessment was performed according to U.S. Environmental Protection Agency (USEPA) procedures. Results indicate that the highest potential risk of non-carcinogenic adverse health effects for Al was in São João Island; for Ba, Fe and Pb (hazard quotient (HQ) &gt; 1) were in Porto da Balsa community, in the city of Barcarena and Distrito Industrial community, respectively. Maps showed that areas located near Barcarena’s industrial complex are the most affected by water contamination. Therefore, these populations are at higher risk of non-carcinogenic problems, especially children and the elderly, since the majority of the population resides in these areas. Geospatial analysis contributed to delimiting and analyzing risk-change trends in the region, expanding the scope of results to a decision-making process.
DOI: 10.6084/m9.figshare.14303909
title: A Comparative Study on the Groebke-Blackburn-Bienaymé Three-Component Reaction Catalyzed by Rare Earth Triflates under Microwave Heating

description: Over the last twenty years, the Groebke-Blackburn-Bienaymé (GBB) reaction has been emerged as a powerful tool to access different nitrogen-based heterocycles as privileged scaffolds in medicinal chemistry. This multicomponent reaction is usually catalyzed by ordinary Brønsted or Lewis acid catalysts. Herein, we present a comparative study on the catalytic efficiencies of different rare earth triflates in GBB reactions under microwave heating, involving 2-aminopyridine or 2-aminothiazole, as aminoazole component, and different aldehydes and aliphatic isocyanides. The use of gadolinium(III) triflate as cheaper alternative catalyst for the most commonly used scandium(III) triflate was acknowledged for the first time, and a library of twenty three imidazo[1,2-a]pyridines and imidazo[2,1-b]thiazoles could be obtained in good to excellent yields.
DOI: 10.6084/m9.figshare.14303906
title: A Simple and Effective Liquid-Liquid-Liquid Microextraction Method with Ultraviolet Spectrophotometric Detection for the Determination of Bisphenol A in Aqueous Matrices and Plastic Leachates

description: This study shows the development and application of an analytical method for the determination of bisphenol A (BPA) in aqueous samples such as tap, river and mineral water and plastic leachates, based on an extensive literature search to understand the gaps for the determination of BPA in aqueous samples. We found that most of the methods in the literature employ some chromatographic strategy, and, to a much lesser extent, non-chromatographic instrumentation. In this scenario, we show an ultraviolet spectrophotometric-based method that can be used for routine analysis. Sample preparation was conducted by means of solvent extraction followed by back-extraction into an alkaline aqueous solution (liquid-liquid-liquid microextraction) and the detection was performed by UV spectrophotometry at 294 nm. Optimization of variables affecting both extraction and back-extraction was conducted, and the optimal extraction conditions were obtained: 85 mL aqueous sample buffered at pH 10, ionic strength adjusted with NaCl to a 2 mol L-1 final concentration, extraction with 6 mL of ethyl ether for 10 min and back-extraction into 0.5 mL of 2 mol L-1 aqueous NaOH. The following quality parameters were obtained: determination coefficient (R2) &gt; 0.999, intra and inter-day repeatability better than 7.8% and 300 enhancement factor. The method was applied in different aqueous samples with excellent recovery and precision results, and no BPA was detected in natural water, even with the excellent limit of detection (3.5 μg L-1) and limit of quantification obtained. Limitations of this method involve analysis of samples with humic acid concentrations higher than 2 mg L-1 or high concentration of phenols and/or phthalate esters.
DOI: 10.6084/m9.figshare.14303905
title: Chemoenzymatic Synthesis and Anti-Inflammatory Activity of Fatty Acid Amides Prepared from Bertholletia excelsa (Brazil Nut) Triglycerides

description: This study reports the synthesis of fatty acid amides (FAA), analogous to anandamide, prepared from Brazil nut oil (BNO), using Amano lipase from Pseudomonas fluorescens as a catalyst of direct aminolysis, with a good yield (95-68%). The anti-inflammatory effects of BNO and FAA were evaluated by the carrageenan-induced paw edema method. Analysis of the formation of edema showed that these FAA, at all dose used, significantly reduced the development of edema.
DOI: 10.6084/m9.figshare.14303903
title: Fast Verification of Buffalo’s Milk Authenticity by Mid-Infrared Spectroscopy, Analytical Measurements and Multivariate Calibration

description: Mid-infrared spectroscopy (MID), chemical composition and physicochemical characteristics associated with chemometrics were used to rapidly detect and quantify the amount of cow’s milk added in buffalo’s milk. A total of 165 samples, divided into buffalo’s milk, buffalo’s milk added with cow’s milk (10 to 90%) and cow’s milk were evaluated to obtain fat, protein, lactose, total and defatted solids, urea, pH, acidity, cryoscopic index and band absorbances in the spectra associated with principal component analysis (PCA), multiple linear regression (MLR) and partial least squares regression (PLS). The treatments were separated into groups by PCA, allowing the classification of samples. MLR and PLS models were able to predict cow’s milk contents in buffalo’s milk. MID and results of the analytical measures studied when associated with chemometrics are efficient in the rapid quantitative detection of adulteration in buffalo’s milk.
DOI: 10.6084/m9.figshare.14303901
title: Hopfield Neural Network-Based Algorithm Applied to Differential Scanning Calorimetry Data for Kinetic Studies in Polymorphic Conversion

description: A general kinetic equation to simulate differential scanning calorimetry (DSC) data was employed along this work. Random noises are used to generate a thousand data, which are considered to evaluate the performance of Levenberg-Marquardt (LM) and a Hopfield neural network (HNN) based algorithm in the fitting process. The HNN-based algorithm showed better results for two different initial conditions: exact and approximated values. After this statistical analysis, DSC experimental data at three heating rates for losartan potassium, an antihypertensive drug, was adjusted by the HNN method using different initial conditions to obtain the activation energy and frequency factor. Additionally, it was possible to recover the parameters for the kinetic model with accuracy, showing that the conversion is described by a complex process, once these values do not correspond to any ideal models described in the literature.
DOI: 10.6084/m9.figshare.14303900
title: Tenofovir Disoproxil Fumarate: New Chemical Developments and Encouraging in vitro Biological Results for SARS-CoV-2

description: The recent emergence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has led society to live with a serious public health problem. In this sense, repositioning of antiretrovirals has captured the attention of the scientific community. Tenofovir disoproxil fumarate (TDF) is an antiretroviral compound that is used to treat acquired immune deficiency syndrome (AIDS) and hepatitis B. In this short report, we present a scale-up investigation of TDF by in situ infrared spectroscopy monitoring and a forced degradation study to describe a new degradation product. Finally, we have evaluated TDF in vitro for SARS-CoV-2 for the first time foreseeing the using of this medicine in pre-clinical and clinical investigations for the COVID-19 (coronavirus disease 2019) treatment.
DOI: 10.6084/m9.figshare.14303898
title: Concentration of Metals in Plant Litter Produced in Regions of Caatinga in Southwest Bahia, Brazil

description: Plant litter has several functions in a forest ecosystem. Studies about plant litter are of great importance to better understand and conserve ecological environments. The objective of this study was to investigate the concentration of metals (Fe, Co, Ca, Cu, Ni, Mg, Mn and Zn) in Caatinga plant litter in the southwest region of Bahia. Plant litter was collected in summer (January/2017) and winter (August/2017). Concentrations were determined by flame atomic absorption spectrometry (FAAS). The results were submitted to multivariate analysis, principal component analysis (PCA), and hierarchical cluster analysis (HCA). The average amount of plant litter found in January and August was 1190 and 1329 kg ha-1, respectively. The twigs fraction provided the largest amount of biomass to the plant litter since this deposition occurred in greater quantity in August, a period of drought. Metal concentrations (g kg-1) in the analyzed samples ranged from 1.39-257 (Fe), &lt; limit of quantification (LOQ)-0.269 (Co), 0.0036-0.61 (Cu), 1.39-8.76 (Ca), 0.0022-0.56 (Ni), 0.137-1.52 (Mg), 0.033-1.91 (Mn) and 0.0022-0.8 (Zn). The multivariate analysis showed that the composition of plant litter is altered seasonally.
DOI: 10.6084/m9.figshare.14303897
title: High Conversion of Palm Olein to Ethyl Esters Using a Strong Anion Exchange Resin: Study of the Operational Parameters

description: Biodiesel, known as a mixture of fatty acid ethyl/methyl esters, is seen as an alternative, ecofriendly, biodegradable and renewable non-fossil fuel. The use of heterogeneous catalysts for biodiesel synthesis can solve several problems associated with the homogeneous alkaline catalyzed-transesterification. Therefore, this work reports the evaluation of the commercial resin Amberlyst A26OH, a strong anion exchange resin, as a heterogeneous catalyst for the batch transesterification of refined palm olein with ethanol. It was studied the effects of the main operational parameters, considering the molar ratio of the reaction mixture (MRRM), namely the molar ratio of ethanol to olein taking into account only the ethanol added to the reaction system, and the total molar ratio (TMR), in this case considering also the amount of ethanol carried by the resin after its pretreatment. It was determined an optimal range of operational conditions by response surface methodology, guaranteeing conversion to ethyl esters higher than 96% with a catalyst amount corresponding to a range from 10.4 to 11.4% of the oil quantity, a temperature within the range of 55 to 60 ºC and a MRRM within the range from 3.5:1 to 6.0:1.