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Supramolecular metallogels combine the rheological properties of gels with the color, magnetism, and other properties of metal ions. Lanthanide ions such as Eu(III) can be valuable components of metallogels due to their fascinating luminescence. In this work, we combine Eu(III) and iminodiacetic acid (IDA) into luminescent hydrogels. We investigate the tailoring of the rheological properties of these gels by changes in their metal:ligand ratio. Further, we use the highly sensitive Eu(III) luminescence to obtain information about the chemical structure of the materials. In special, we take advantage of computational calculations to employ an indirect method for structural elucidation, in which the simulated luminescent properties of candidate structures are matched to the experimental data. With this strategy, we can propose molecular structures for different EuIDA gels. We also explore the usage of these gels for the loading of bioactive molecules such as OXA, observing that its aldose reductase activity remains present in the gel. We envision that the findings from this work could inspire the development of luminescent hydrogels with tunable rheology for applications such as 3D printing and imaging-guided drug delivery platforms. Finally, Eu(III) emission-based structural elucidation could be a powerful tool in the characterization of advanced materials., (© 2024 Wiley-VCH GmbH.)

The present study evaluated the role of heme oxygenase 1 (HO-1)/carbon monoxide (CO) pathway in the cholera toxin-induced diarrhea and its possible action mechanism. The pharmacological modulation with CORM-2 (a CO donor) or Hemin (a HO-1 inducer) decreased the intestinal fluid secretion and Cl - efflux, altered by cholera toxin. In contrast, ZnPP (a HO-1 inhibitor) reversed the antisecretory effect of Hemin and potentiated cholera toxin-induced intestinal secretion. Moreover, CORM-2 also prevented the alteration of intestinal epithelial architecture and local vascular permeability promoted by cholera toxin. The intestinal absorption was not altered by any of the pharmacological modulators. Cholera toxin inoculation also increased HO-1 immunoreactivity and bilirubin levels, a possible protective physiological response. Finally, using fluorometric technique, ELISA assay and molecular docking simulations, we show evidence that CO directly interacts with cholera toxin, forming a complex that affects its binding to GM1 receptor, which help explain the antisecretory effect. Thus, CO is an essential molecule for protection against choleric diarrhea and suggests its use as a possible therapeutic tool., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Inc. All rights reserved.)

Arboviral infections such as Zika, chikungunya, dengue, and yellow fever pose significant health problems globally. The population at risk is expanding with the geographical distribution of the main transmission vector of these viruses, the Aedes aegypti mosquito. The global spreading of this mosquito is driven by human migration, urbanization, climate change, and the ecological plasticity of the species. Currently, there are no specific treatments for Aedes -borne infections. One strategy to combat different mosquito-borne arboviruses is to design molecules that can specifically inhibit a critical host protein. We obtained the crystal structure of 3-hydroxykynurenine transaminase (AeHKT) from A. aegypti , an essential detoxification enzyme of the tryptophan metabolism pathway. Since AeHKT is found exclusively in mosquitoes, it provides the ideal molecular target for the development of inhibitors. Therefore, we determined and compared the free binding energy of the inhibitors 4-(2-aminophenyl)-4-oxobutyric acid (4OB) and sodium 4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoate (OXA) to AeHKT and AgHKT from Anopheles gambiae , the only crystal structure of this enzyme previously known. The cocrystallized inhibitor 4OB binds to AgHKT with K i of 300 μM. We showed that OXA binds to both AeHKT and AgHKT enzymes with binding energies 2-fold more favorable than the crystallographic inhibitor 4OB and displayed a 2-fold greater residence time τ upon binding to AeHKT than 4OB. These findings indicate that the 1,2,4-oxadiazole derivatives are inhibitors of the HKT enzyme not only from A. aegypti but also from A. gambiae ., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Abstract: The aqueous (AF) and solid (SF) fractions obtained as co-products in the aqueous extraction of pecan nut oil assisted by Alcalase ® were evaluated. In the AF, the degree of protein hydrolysis (DH) and the electrophoretic profile of protein hydrolysates, phenolic compounds, and antioxidant capacity (reducing potential of the hydrophilic compounds, RPHC, 2,2-diphenyl-1-picrylhydrazyl, DPPH; and inhibition of lipid peroxidation) were determined. The proximate composition and microstructure were evaluated in SF. The results indicated a DH of 3.9%. The sample treated with the enzyme (ET) showed a molecular weight of proteins lower than 15 kDa. The ET showed higher content of phenolics (726.3 mg GAE/100 g) and antioxidant capacity higher than the sample without enzymatic treatment. The SF showed a residual lipid content rich in oleic and linoleic acids. Furthermore, changes in the proximate composition and the microstructure were observed. The results indicate the potentiality of hydrolyzed fractions for application in food., Competing Interests: Conflict of interestThe authors declare that they have no conflict of interest., (© Association of Food Scientists & Technologists (India) 2021.)

Acute pancreatitis (AP) is an inflammatory disease associated with abdominal pain and elevated serum pancreatic enzymes. The most common etiologies are gallstones and alcoholism. Drug-induced AP is quite rare, lacks a solid understanding and has been occasionally reported. The diagnosis requires a great suspicion and a careful exclusion of other causes. We present a case of a 37-year-old man, previously diagnosed with leprosy that developed acute pancreatitis after starting the multibacillary polychemotherapy (PCT/MB). After a month of treatment and the discontinuation of the PCT/MB, the therapy was restarted and a new episode of AP occurred. Three months after this last episode, the PCT/MB was reintroduced, changing one of the medications and the patient had no recurrence of AP or other reactions. Therefore, it is important to take into account that there is a risk of acute pancreatitis in patients on multidrug therapy (MDT) for leprosy.

The most widely used method for the control of the Aedes aegypti mosquito population is the chemical control method. It represents a time- and cost-effective way to curb several diseases ( e.g. dengue, Zika, chikungunya, yellow fever) through vector control. For this reason, the discovery of new compounds with a distinct mode of action from the available ones is essential in order to minimize the rise of insecticide resistance. Detoxification enzymes are an attractive target for the discovery of new insecticides. The kynurenine pathway is an important metabolic pathway, and it leads to the chemically stable xanthurenic acid, biosynthesized from 3-hydroxykynurenine, a precursor of reactive oxygen and nitrogen species, by the enzyme 3-hydroxykynurenine transaminase (HKT). Previously, we have reported the effectiveness of 1,2,4-oxadiazole derivatives acting as larvicides for A. aegypti and AeHKT inhibitors from in vitro and in silico studies. Here, we report the synthesis of new sodium 4-[3-(aryl)-1,2,4-oxadiazol-5-yl] propanoates and the cognate HKT-inhibitory activity. These new derivatives act as competitive inhibitors with IC 50 values in the range of 42 to 339 μM. We further performed molecular docking simulations and QSAR analysis for the previously synthesized sodium 4-[3-(aryl)-1,2,4-oxadiazol-5-yl] butanoates reported earlier by our group and the data produced herein. Most of the 1,2,4-oxadiazole derivatives, including the canonical compounds for both series, showed a similar binding mode with HKT. The binding occurs similarly to the co-crystallized inhibitor via anchoring to Arg 356 and positioning of the aromatic ring and its substituents outwards at the entry of the active site. QSAR analysis was performed in search of more than 770 molecular descriptors to establish a relationship between the lowest energy conformations and the IC 50 values. The five best descriptors were selected to create and validate the model, which exhibited parameters that attested to its robustness and predictability. In summary, we observed that compounds with a para substitution and heavier groups ( i.e. CF 3 and NO 2 substituents) had an enhanced HKT-inhibition profile. These compounds comprise a series described as AeHKT inhibitors via enzymatic inhibition experiments, opening the way to further the development of new substances with higher potency against HKT from Aedes aegypti ., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

The enzyme 3-hydroxykynurenine transaminase (HKT) acts as an important enzyme in tryptophan catabolism of disease-carrier insects, e.g. Aedes aegypti and Anopheles gambiae . HKT is a detoxification enzyme that converts 3-hydroxykynurenine (a precursor for reactive nitrogen and oxygen species) into xanthurenic acid (stable and nontoxic compound). We have previously synthesized eleven new oxadiazole derivatives and demonstrated their noncompetitive inhibitory activity towards HKT from A. aegypti (https://doi.org/10.1016/j.bmc.2019.115252). These findings are presented in a research paper accompanying the present technical report on a new assay to overcome the fact that the substrate and product of the HKT-catalyzed reaction exhibit maximum absorption at very near wavelength (370 and 369 nm, respectively). The methods previously described in the literature rely on chromatographic separation prior to absorbance quantification, which limits their use for inhibitor screening. Due to HKT attractive features as a molecular target for larvicidal compounds, we report herein a new, faster and affordable methodology to evaluate the enzymatic activity of recombinant HKT, and therefore allow for the fast screening of potential HKT inhibitors via absorbance spectrophotometer. The advantages of the proposed methodology to previously described ones are:•It is faster and cheaper than HPLC-based assays because it does not require the use of chromatography columns and solvents to separate reaction components;•It uses of 96-well plates, enabling the simultaneous quantification of samples;•It can be applied to all transaminases that have xanthurenic acid as a product., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2020 The Author(s). Published by Elsevier B.V.)

The mosquito Aedes aegypti is the vector of arboviruses such as Zika, Chikungunya, dengue and yellow fever. These infectious diseases have a major impact on public health. The unavailability of effective vaccines or drugs to prevent or treat most of these diseases makes vector control the main form of prevention. One strategy to promote mosquito population control is the use of synthetic insecticides to inhibit key enzymes in the metabolic pathway of these insects, particularly during larval stages. One of the main targets of the kynurenine detoxification pathway in mosquitoes is the enzyme 3-hydroxykynurenine transaminase (HKT), which catalyzes the conversion of 3-hydroxykynurenine (3-HK) into xanthurenic acid (XA). In this work, we report eleven newly synthesized oxadiazole derivatives and demonstrate that these compounds are potent noncompetitive inhibitors of HKT from Ae. aegypti. The present data provide direct evidence that HKT can be explored as a molecular target for the discovery of novel larvicides against Ae. aegypti. More importantly, it ensures that structural information derived from the HKT 3D-structure can be used to guide the development of more potent inhibitors., (Copyright © 2019 Elsevier Ltd. All rights reserved.)

This article contains a dataset related to the research published in "The potential of the pecan nut cake as an ingredient for the food industry" [1]. A three-component simplex-centroid mixture design coupled with response surface methodology (RSM) was applied to generate statistical models and to analyze the dataset. The method was also applied to evaluate the effect of different solvents (ethanol, water, and acetic acid) on the extraction of bioactive compounds of pecan nut cake (PNC) and its antioxidant activity. Furthermore, simultaneous optimization of the solvent mixture was carried out to predict the optimum point with the best combination of solvents to obtain an extract with enhanced phytochemical composition, as well as high in vitro antioxidant activity. The maximization of total phenolic compounds, condensed tannins, and antioxidant activity of the PNC was predicted by the desirability function. A total of 80 interactions were run to provide the best condition for optimization. The combined use of the different solvents enables a higher recovery of the compounds than their isolated use. This dataset may help other researchers on the application of a mixture design to recover phytochemicals from a broad range of co-products such as defatted meals and other nut cakes, which are sometimes discarded as waste by many industries., (© 2020 The Author(s).)

Pecan nut [Carya illinoinensis (Wangenh.) K. Koch] cake (PNC) is a co-product from the oil extraction industry and its potential as an ingredient for the food industry are not well known. In this work, the nutritional composition and the functional properties of PNC were studied. Additionally, the influence of different solvents (ethanol, water, and acetic acid) on the phytochemical composition and antioxidant capacity (reducing potential of the hydrophilic compounds - RPHC, 2,2-diphenyl-1-picrylhydrazyl - DPPH, and total reducing capacity - TRC) of PNC extracts were established using a simplex-centroid design. PNC is a source of carbohydrates, protein, and dietary fiber (40.5; 21.87 and 13.01 g 100 g -1 , respectively). The PNC exhibited a low energy value when compared to the raw nut (398.8 kcal 100 g -1 and 645.54 kcal 100 g -1 , respectively). Mg, Mn and Co (416.74; 23.21 mg 100 g -1 and 59.00 μg 100 g - 1, respectively) were the main minerals identified in PNC. The PNC also presented functional properties such as emulsifying and oil absorption capacities and a great ability to absorb water. Using the proposed solvent mixture system, the content of total phenolic compounds and condensed tannins recovered from PNC ranged between 172.43 and 2744.24 mg GAE 100 g -1 , and 253.42 to 1376.44 mg CE 100 g -1 , respectively. The antioxidant capacity of the PNC extract was showed through its ability to reduce hydrophilic (172.06-1714.96 mg GAE 100 g -1 ) to transfer hydrogen atoms (12.55-74.11% scavenging activity) and lipophilic compounds (509.87-2070.80 mg QE 100 g -1 ) using RPHC, DPPH, and TRC methods, respectively. Combining ethanol, water, and acetic acid at 30 °C for 15 min, positively affects the extraction of bioactive compounds from PNC, as well as the antioxidant activity of the extracts. The physicochemical, functional, phytochemical, and antioxidant properties demonstrate that pecan nut cake may represent a potential ingredient or additive for the food, pharmaceutical, and cosmetic industries., (Copyright © 2019 Elsevier Ltd. All rights reserved.)

Hibiscus sabdariffa calyx is a rich source of anthocyanins and other bioactive compounds but no study reported the effects of experimental conditions on the extraction of these chemical compounds. Therefore, the effects of time and extraction temperature on the bioactive compounds and antioxidant activity of Hibiscus sabdariffa calyx were evaluated. In addition, the effects of copigmentation and pH on the stability of anthocyanins were assessed and the cytotoxic effects (LC 50 , IC 50 , and GC 50 ) of the extracts were determined in relation to tumor cell lines - Caco-2, HepG-2, HCT8, and A549. The temperature significantly influenced the total anthocyanins and flavonoids contents. The interaction between time/temperature influenced the total phenolic content and ascorbic acid. The t 1/2 and the percentage of colour retention decreased markedly at temperatures above 80 °C. Variations in pH conserved the antioxidant activity of the anthocyanins, and the protonation-deprotonation process of the extract was reversible. The treatment of cells with purified anthocyanin extract or crude extracts at 5-800 μg mL -1 did not show significant cytotoxic effects on the cell lines, corroborating the chemical antioxidant effect of the extracts (DPPH assay). Cyanidin-3-glucoside, delphinidin-3-sambubioside, delphinidin-3-glucoside, and cyanidin-3-sambubioside were identified in the extracts by LC-ESI-MS., (Copyright © 2018 Elsevier Ltd. All rights reserved.)

This study was aimed to assess the effect of time and temperature on the extraction of antioxidant compounds from jabuticaba seeds (Myrciaria cauliflora cv. Sabará), to optimize the solvent proportion (water, ethyl alcohol, and propanone), and to characterize the extract according to the chemical composition, antioxidant, and antimicrobial properties. Proximal composition, total phenolic content (TPC), antioxidant, and antimicrobial activities were analyzed. The optimized solvent ratio of 60% water and 40% propanone provided a mean TPC of 8.65 g GAE/100 g seeds and the antioxidant activity toward 2,2-diphenyl-1-picrylhydrazyl (DPPH) was 82.79% ± 0.50%. Time and temperature parameters did not influence the yield of TPC. The gross seed extract was partially purified and both exhibited a high antioxidant activity and antimicrobial potential toward Gram-positive and Gram-negative bacteria. The purified jabuticaba seed lyophilized extract contained a higher (P < 0.05) TPC, o-diphenols, flavonols, and antioxidant activity measured by the DPPH assay and total reducing capacity as compared to the gross lyophilized extract. Electrospray ionization coupled with tandem mass spectrometry (ESI-MS/MS) data showed the presence of ellagitannins and ellagic acid in the extracts, which are probably the responsible for the antimicrobial and antioxidant activities., (© 2016 Institute of Food Technologists®)

A panel of Ancestry Informative Markers (AIMs) was used to identify population substructure and estimate individual and overall interethnic admixture in 294 individuals from seven African-derived communities of the Brazilian Amazon. A panel of 48 biallelic markers, representing the insertion (IN) or the deletion (DEL) of small DNA fragments, was employed for this purpose. Overall interethnic admixture estimates showed high miscegenation with other ethnic groups in all populations (between 46% and 64%). The proportion of ancestral genes varied significantly among individuals of the sample: the contribution of African genes varied between 12% and 75%; of European genes between 10% and 73%; and of Amerindians genes between 8% and 66%. The obtained data reveal a high contribution of Amerindian genes in these communities, unlike in other African-derived communities of the Northeast and the South of Brazil. In addition, the majority of the Amerindian contribution may result from the preferential inclusion of indigenous women in the African descent groups. High heterogeneity of the proportion of interethnic admixture among analyzed individuals was found when the proportion of ancestral genes of each individual of the sample was estimated. This heterogeneity is reflected in the fact that four populations can be considered as substructured and that the global African descent sample is possibly formed by two subpopulations.