94 research outputs found

    Machine Learning-Assisted Optimization of Drug Combinations in Zeolite-Based Delivery Systems for Melanoma Therapy

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    Two independent artificial neural network (ANN) models were used to determine the optimal drug combination of zeolite-based delivery systems (ZDS) for cancer therapy. The systems were based on the NaY zeolite using silver (Ag+) and 5-fluorouracil (5-FU) as antimicrobial and antineoplastic agents. Different ZDS samples were prepared, and their characterization indicates the successful incorporation of both pharmacologically active species without any relevant changes to the zeolite structure. Silver acts as a counterion of the negative framework, and 5-FU retains its molecular integrity. The data from the A375 cell viability assays, involving ZDS samples (solid phase), 5-FU, and Ag+ aqueous solutions (liquid phase), were used to train two independent machine learning (ML) models. Both models exhibited a high level of accuracy in predicting the experimental cell viability results, allowing the development of a novel protocol for virtual cell viability assays. The findings suggest that the incorporation of both Ag and 5-FU into the zeolite structure significantly potentiates their anticancer activity when compared to that of the liquid phase. Additionally, two optimal AgY/5-FU@Y ratios were proposed to achieve the best cell viability outcomes. The ZDS also exhibited significant efficacy against Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus); the predicted combination ratio is also effective against S. aureus, underscoring the potential of this approach as a therapeutic option for cancer-associated bacterial infections

    Regional apple and pear cultivars from Alcobaça region (Portugal): comparison of the antioxidant properties of the edible part and by-products

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    Food waste is commonly defined as a decrease, at all stages of the food system from production to consumption, in mass and/or quality, of food that was originally intended for human consumption, regardless of the cause [1]. To avoid food waste, we aimed to characterize the antioxidant capacity of regional cultivars of apples and pears, for which there are still scarce data. Moreover, different parts of the fruits (peels, seeds and mesocarp) were analysed individually in order to evaluate the potential of by-products to be used a valuable source of natural antioxidants [2], which are believed to be responsible for human health benefits such as anticancer and cardioprotective effects [3]. The objective of this work was to determine the antioxidant properties [4] and fructose content of both by-products (peels and seeds) and edible part of five different Portuguese apple cultivars (Pardo Lindo, P√™ro de Borbela, Noiva, P√™ro Coimbra and Repinau) and five pear cultivars (Bela-Feia, Torres Novas, Carapinheira Roxa, Lambe-os-Dedos and Amorim), produced in Alcoba√ßa region (Alcoba√ßa), in two consecutive years. The antioxidant properties were evaluated through antioxidant capacity tests (DPPH radical scavenging and -carotene bleaching) and total phenolic content and total flavonoids assays. By-products showed better antioxidant capacity, than the edible part in all cultivars, but the fructose content was very similar in the three parts of the fruits. The results indicate that regional apples¬ī by-products presented greater potential than regional pears¬ī by-products. In this line they have potential to be used as a valuable source of antioxidant compounds, which can be further used, by food, cosmetics, food packaging or food supplements industries.This study was carried out in the frame of the clabel+ project: Innovative Natural, Nutritious and Consumer Oriented ‚ÄúClean Label‚ÄĚ Foods with the reference POCI-01-0247-FEDER-046080 financed by the Competitiveness and Internationalization Thematic Operational Programme (POCI), under the COMPETE2020, PORTUGAL2020 Partnership Agreement, through the co-financing of European Regional Development Fund (FEDER). J. D. Teixeira would like to thank to clabel+ project for his fellowship (28/2021/BI). The authors thank Patricia Vicente for her support in the field work. The work was supported by UIDB/00211/2020 with funding from FCT/MCTES through national funds. C. Almeida also acknowledges the financial support by LA/P/0045/2020 (ALiCE), UIDB/00511/2020 and UIDP/00511/2020 (LEPABE), funded by national funds through FCT/MCTES (PIDDAC).info:eu-repo/semantics/publishedVersio

    Comparison of the phenolics profile of regional and commercial cultivars of apples (Malus domestica) from Alcobaça region (Portugal)

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    Phenolic compounds are believed to have antioxidant properties, and therefore many studies have been conducted in order to search for the presence of such compounds in food matrices and the effects that they cause [1, 2]. Some of the most common sources of phenolic compounds in human diet are fruit and fruit based products, particularly apples [3]. An Ultra-High Performance Liquid Chromatography combined with Time-of-Flight Mass Spectrometry (UHPLC-ToF-MS) method was developed for the determination of individual phenolics in the pulp and by-products of regional and commercial cultivars of apples from Alcoba√ßa region (Portugal). The analytical method was evaluated regarding linearity, limit of detection, limit of quantification and accuracy, showing its suitability for the quantification of phenolic compounds. Epicatechin, quercetin-3-b-d-glucoside, quercetin, chlorogenic acid and 4-hydroxybenzoic acid were the main phenolic compounds found in all portions of apples, namely: peels, seeds, and pulp (mesocarp). Apple peels presented the highest content of phenolic compounds. For example, in the Noiva variety, peels had the highest concentration of epicatechin (80.69 ¬Ī 0.59 g/g), followed by seeds (16.36 ¬Ī 0.48 g/g) and lower levels were found in the pulp (3.74 ¬Ī 0.08 g/g). Phloridzin, one of the most recognized apple polyphenols, was quantified in all apples, however, different cultivars have different levels of this phenolic compound. In peels, the level of phloridzin ranges between 10.8 g/g in the Bonita variety to 0.57 mg/g in the Fujion variety. Some cultivars of apples showed very high levels of phenolic compounds, associated with their putative benefits for Human Health. Moreover, their by-products showed great potential as source of natural antioxidants.This study was carried out in the frame of the clabel+ project: Innovative Natural, Nutritious and Consumer Oriented ‚ÄúClean Label‚ÄĚ Foods with the reference POCI-01-0247-FEDER-046080 financed by the Competitiveness and Internationalization Thematic Operational Programme (PO CI), under the COMPETE2020, PORTUGAL2020 Partnership Agreement, through the co-financing of European Regional Development Fund (FEDER) and of the IDfoods project: Food System of The Future - Research and Development in Sustainable Agrifood Systems and Healthy Nutrition with the reference POCI-01-0247- FEDER-039364 supported financed by the Competitiveness and Internationalization Operational Program (POCI), within the scope of COMPETE2020, Partnership Agreement PORTUGAL 2020, co-financed by the European Regional Development Fund (ERDF). The work was supported by UIDB/00211/2020 with funding from FCT/MCTES through national funds. J.D.T. would like to thank to clabel+ project for his fellowship (28/2021/BI). C. Almeida also acknowledges the financial support by LA/P/0045/2020 (ALiCE), UIDB/00511/2020 and UIDP/00511/2020 (LEPABE), funded by national funds through FCT/MCTES (PIDDAC).info:eu-repo/semantics/publishedVersio

    Evaluation of the individual phenolic compounds of regional cultivars of pears (Pyrus communis L.) by Liquid Chromatography combined with High Resolution Mass Spectrometry

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    Pear (Pyrus communis L.) is a fruit of great interest because their consumption offers nutritional as well as medicinal advantages [1]. The most well-known and studied properties associated with pears are antioxidant and anti-inflammatory properties [2] these are associated with the presence of phenolic compounds, mainly in the peels but also, in smaller amounts, in its mesocarp (pulp) [3]. In this work, an Ultra-High Performance Liquid Chromatography combined with Time-of-Flight Mass Spectrometry (UHPLC-ToF-MS) method was optimized and validated for the determination of individual phenolics in the pulp and by-products of fruits. The main phenolic compounds found in the studied regional pear cultivars (6 cultivars from Alcoba√ßa region) were catechin, epicatechin, caffeic acid, chlorogenic acid, and vanillic acid. The pear by-products (peels and seeds) presented higher phenolic content than mesocarp, mainly peels samples. One example of this is the Carapinheira Roxa cultivar, wherein the peels had the highest concentration of chlorogenic acid (26.26 ¬Ī 0.65 g/g) and lower levels were found in the seeds (3.11 ¬Ī 0.19 g/g) and in the pulp (4.27 ¬Ī 0.03 g/g). Other very well recognized pear phenolics, were quantified in all the pear cultivars, at different levels. For example, in the peels portion, the level of epicatechin varied between 0.19 g/g in the Torres Novas cultivar and 37.30 g/g in the Lambe-os-Dedos cultivar. The studied regional pear cultivars, in particular their by-products, presented high levels of phenolic compounds, showing potential to be valorized.This study was carried out in the frame of the clabel+ project: Innovative Natural, Nutritious and Consumer Oriented ‚ÄúClean Label‚ÄĚ Foods with the reference POCI-01-0247-FEDER-046080 financed by the Competitiveness and Internationalization Thematic Operational Programme (POCI), under the COMPETE2020, PORTUGAL2020 Partnership Agreement, through the co-financing of European Regional Development Fund (FEDER). The work was supported by UIDB/00211/2020 with funding from FCT/MCTES through national funds. J. D.T. would like to thank to clabel+ project for his fellowship (28/2021/BI). The authors thank Patricia Vicente for her support in the field work. C. Almeida also acknowledges the financial support by LA/P/0045/2020 (ALiCE), UIDB/00511/2020 and UIDP/00511/2020 (LEPABE), funded by national funds through FCT/MCTES (PIDDAC).info:eu-repo/semantics/publishedVersio

    Raw clays from Morocco for degradation of pollutants by Fenton-like reaction for water treatment

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    Three raw clays from Morocco were used as heterogeneous catalysts for Fenton-like oxidation of organic pol-lutants in water. The selected pollutants were two dyes used in the textile industry, Congo Red (CR) and Tar-trazine (Tar, known also as a food coloring compound, E102) and Caffeine (Caf), a stimulant drug present in popular beverages such as coffee and tea, commonly used in Morocco. Two different processes were used for their degradation: (i) Fenton-like reaction; and (ii) electro-Fenton-like reaction. Process (i) was used for Tar and Caf degradation in the presence of clays from different region of Morocco (Middle Atlas -ClayMA, Fez -ClayF, and Ourika -ClayO), the best results being obtained with ClayO and ClayMA, on which 60.0% and 23.4% of conversion and 41.0% and 20.5% of mineralization were achieved for Tar and Caf, respectively. Process (ii) was used for degrading CR by clay-modified electrodes (CME) using the rawclays from Fez and Ourika regions (ClayF and ClayO). The stability of the CME was assessed by cyclic voltammetry studies, which proved that they are stable in the experimental conditions used. The electrodegradation of CR dye, performed without hydrogen peroxide in the reaction medium, achieve 67.0% of mineralization at the end of electrolysis (2 h)

    Classification of apple and pear species from Alcobaça region (Portugal) and their cultivars with machine learning algorithms

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    Principal Component Analysis (PCA) transforms the original variable into new ones called principal components (PC). These PC¬īs are calculated attributing a coefficient for each original variables proportional to their contribution into this transformation in order to maximize the variances of the first few components [1]. The main objective is to reduce the dimensionality, while keeping the contribution of all initial variables in order to provide a visual pattern recognition [2]. PCA biplot graphs with both scores and loadings provide information on the influence of each variable on a given sample. The hierarchical clustering was also employed in order to highlight the similarities among samples. The following variables were determined through ethanolic extracts of apple and pear varieties from the Alcoba√ßa region (Portugal) using spectrophotometric analysis: DPPH radical scavenging, -carotene bleaching, total phenolic content, total flavonoid content, and fructose content. The results show that a very high correlation exists among the variables antioxidant capacity through DPPH, total phenolics content and total flavonoids, while the fructose content shows independent behavior in relation to the other ones. The graph of scores for the first two PCs, which explain 90% of variance, shows three different clusters with different apple and pear species. It can be concluded from these results that the fructose content allows to separate apples and pears while antioxidant capacity through DPPH, total phenolics content and total flavonoids content can be used to separate different cultivars of each fruit. This study shows that multivariate analysis, with special focus on PCA, can be a valuable tool for the separation of different fruit species and their cultivars highlighting the similarities and differences among them.This study was carried out in the frame of the clabel+ project: Innovative Natural, Nutritious and Consumer Oriented ‚ÄúClean Label‚ÄĚ Foods with the reference POCI-01-0247-FEDER-046080 financed by the Competitiveness and Internationalization Thematic Operational Programme (PO CI), under the COMPETE2020, PORTUGAL2020 Partnership Agreement, through the co-financing of European Regional Development Fund (FEDER). J. D. Teixeira would like to thank to clabel+ project for his fellowship (28/2021/BI). The authors thank Patricia Vicente for her support in the field work. The work was supported by UIDB/00211/2020 with funding from FCT/MCTES through national funds. C. Almeida also acknowledges the financial support by LA/P/0045/2020 (ALiCE), UIDB/00511/2020 and UIDP/00511/2020 (LEPABE), funded by national funds through FCT/MCTES (PIDDAC).info:eu-repo/semantics/publishedVersio

    Degradation of pollutants in water by Fenton-like oxidation over LaFe-catalysts: Optimization by experimental design

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    The effect of different parameters such as temperature, type of catalyst and hydrogen peroxide (H2O2) concentration on the degradation of pollutants in water by Fenton-like oxidation was studied by using the Box-Behnken design (BBD), an effective statistical model to design the experiments. Concerning the heterogeneous catalysts, three bimetallic catalysts with lanthanum (La) and iron (Fe) ion-exchanged into zeolites (NaY and ZSM5) and a natural clay from Morocco were prepared and used for Fenton-like oxidation of organic pollutants in water. Tartrazine (Tar, a food coloring compound known as E102) and caffeine (Caf, a stimulant drug present in popular beverages such as coffee and tea) were selected as pollutants due to their presence in several commercial products for daily consumption. The BBD model indicated that the optimum catalytic conditions for Fenton-like reaction with an initial pollutant concentration of 30ppm at pH 3.0 were T=40¬įC and 90mM of H2O2. The maximum conversion values achieved with the best catalyst, LaFeZSM5, were 96.6% for Tar after 180min and 51.0% for Caf after 300min of reaction. To increase the conversion of Caf, a modified zeolite electrode was used for electro Fenton-like oxidation without H2O2, at room temperature.O.A. thanks to ERASMUS¬†+¬†Program for the mobility Ph.D. grant and O.B. thanks to Funda√ß√£o para Ci√™ncia e Tecnologia, Portugal (FCT) for his Ph.D. grant (SFRH/BD/140362/2018).This research work has been funded by national funds funded through FCT/MCTES (PIDDAC) over the projects: LA/P/0045/2020 (ALiCE), UIDB/50020/2020 and UIDP/50020/2020 (LSRE-LCM), UIDB/04469/2020 (CEB) and by LA/P/0029/2020 (LABBELS), Centre of Chemistry (UID/QUI/0686/2020) and project BioTecNorte (operation NORTE-01-0145-FEDER-000004), supported by the Northern Portugal Regional Operational Programme (NORTE 2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF).info:eu-repo/semantics/publishedVersio

    Optimization of iron-ZIF-8 catalysts for degradation of tartrazine in water by Fenton-like reaction

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    Optimization of iron zeolitic imidazole framework-8 (FeZIF-8) nanoparticles, as heterogeneous catalysts, were synthesized and evaluated by the Fenton-like reaction for to degrade tartrazine (Tar) in aqueous environment. To achieve this, ZIF-8 nanoparticles were modified with different iron species (Fe2+ or Fe3O4), and subsequently assessed through the Fenton-like oxidation. The effect of different parameters such as the concentration of hydrogen peroxide, the mass of catalyst and the contact time of reaction on the degradation of Tar by Fenton-like oxidation was studied by using the Box-Behnken design (BBD). The BBD model indicated that the optimum catalytic conditions for Fenton-like reaction with an initial pollutant concentration of 30ppm at pH 3.0 were T=40¬įC and 12mM of H2O2, 2g/L of catalyst and 4h of reaction. The maximum Tar conversion value achieved with the best catalyst, Fe1ZIF-8, was 66.5% with high mineralization (in terms of decrease of total organic carbon TOC), 44.2%. To assess phytotoxicity, the germination success of corn kernels was used as an indicator in the laboratory. The results show that the catalytic oxidation by Fenton-like reaction using heterogeneous iron ZIF-8 catalysts is a viable alternative for treating contaminated effluents with organic pollutants and highlighted the importance of the validation of the optimized experimental conditions by mathematical models.O.A. thanks to ERASMUS + Program for the mobility Ph.D. grant and A.R.B. thanks to Funda√ß√£o para Ci√™ncia e Tecnologia, FCT (Portugal) for her Ph.D. grant (SFRH/BD/141058/2018). This research work has been funded by national funds funded through FCT/MCTES (PIDDAC) over the projects: LA/P/0045/2020 (ALiCE), UIDB/50020/2020 and UIDP/50020/2020 (LSRE-LCM), Centre of Chemistry (UID/QUI/0686/2020), CEB (UIDB/04469/2020) and project BioTecNorte (operation NORTE-01-0145-FEDER-000004), supported by the Northern Portugal Regional Operational Program (NORTE 2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF).info:eu-repo/semantics/publishedVersio

    Antioxidant capacity and phenolics profile of portuguese traditional cultivars of apples and pears and their by-products: on the way to newer applications

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    Pears (Pyrus communis L.) and apples (Malus domestica Borkh.) are two of the most popular fruits worldwide. The phenolic compounds they offer are associated with human health benefits due to their antioxidant properties. Since these fruits‚Äô by-products are not yet fully exploited, it is important to characterize them, especially in terms of their antioxidant properties. The aim of this study was to determine the antioxidant properties of old traditional cultivars, six regional pear cultivars and five regional apple cultivars grown in the Alcoba√ßa region (Portugal). Antioxidant capacity assays were used to evaluate the antioxidant properties. Generally, the antioxidant capacity, total phenolics content (TPC), and total flavonoids content (TFC) of fruit byproducts (both seeds and peels) were higher than the corresponding mesocarp, indicating their potential as sources of beneficial antioxidant compounds. Moreover, a UHPLC-ToF-MS method was optimized and validated in order to quantify 21 distinct phenolics in these fruit samples. The analytical method‚Äôs suitability for quantifying phenolic compounds was demonstrated by an evaluation of linearity, limit of detection, limit of quantification, precision and accuracy. This method was used to determine the phenolic composition of samples of regional (local) cultivars. The phenolics in the fruit samples with the highest concentrations were phlorizin and chlorogenic acid. Principal component analysis (PCA) was used to separate distinct fruit species while emphasizing their similarities and differences.This research was funded by the clabel+ project: Innovative Natural, Nutritious and Consumer Oriented ‚ÄúClean Label‚ÄĚ Foods with the reference POCI-01-0247-FEDER-046080 financed by the Competitiveness and Internationalization Thematic Operational Programme (PO CI), under the COMPETE2020, PORTUGAL2020 Partnership Agreement, through the co-financing of European Regional Development Fund (FEDER). J.D. Teixeira is grateful for his fellowship in the frame of clabel+ project. The work was supported by UIDB/00211/2020, LA/P/0045/2020 (ALiCE), UIDB/00511/2020 and UIDP/00511/2020 (LEPABE), UIDB/04551/2020 (GREEN-IT‚ÄĒBioresources for Sustainability) funded by national funds through FCT/MCTES, UIDB/04469/2020 (CEB) and by LA/P/0029/2020 (LABBELS), Centre of Chemistry (UID/QUI/0686/2020) and project BioTec Norte (operation NORTE-01-0145-FEDER-000004), supported by the Northern Portugal Regional Operational Programme (NORTE 2020), under the Portugal 2020 Partnership Agreement, through the European Regional Development Fund (ERDF)

    Antioxidant properties of thirty commercial cultivars of apples from Alcobaça region (Portugal): edible portion versus by-products

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    Alcoba√ßa is a region located in the centre of Portugal known by its unique edaphoclimatic conditions that make it the largest apple production region in the country. The Maca de Alcobaca is one of the 1257 products registered as Protected Geographical Origin (PGI) by the eAmbrosia database of the EU [1]. This fruit is widely appreciated worldwide, not only because of the organoleptic properties, but also because of their antioxidant properties and association with lower risk of cardiovascular diseases [2-3]. The objective of this work was to determine the antioxidant properties as well as estimate the fructose content of 30 commercial cultivars produced in the Alcoba√ßa region. The antioxidant properties were evaluated through antioxidant capacity tests (DPPH radical scavenging and -carotene bleaching). Moreover total phenolic content and total flavonoids were also determined. The fructose content was assessed as per Ashwell [4]. Overall, the by-products of the commercial cultivars of apple presented a higher antioxidant capacity than the pulp. The Fujion cultivar, for instance, presented a antioxidant capacity of 76.4 g Trolox equivalents (TE)/g of fresh fruit on the peels, comparatively to 53.7 g TE/g of fresh fruit on the seeds and 22.1 g TE/g of fresh fruit in the pulp. These results show that the by-products of the studied commercial cultivars of the studied apples fruit can be used as a valuable source of natural antioxidants, avoiding their waste and guaranteeing their valorisation for instance, by food industry, in a circular economy concept.This study was carried out in the frame of the clabel+ project: Innovative Natural, Nutritious and Consumer Oriented ‚ÄúClean Label‚ÄĚ Foods with the reference POCI-01-0247-FEDER-046080 financed by the Competitiveness and Internationalization Thematic Operational Programme (PO CI), under the COMPETE2020, PORTUGAL2020 Partnership Agreement, through the co-financing of European Regional Development Fund (FEDER), and of the IDfoods project: Food System of The Future - Research and Development in Sustainable Agrifood Systems and Healthy Nutrition with the reference POCI-01-0247- FEDER-039364 supported financed by the Competitiveness and Internationalization Operational Program (POCI), within the scope of COMPETE2020, Partnership Agreement PORTUGAL 2020, co-financed by the European Regional Development Fund (ERDF).. The work was supported by UIDB/00211/2020 with funding from FCT/MCTES through national funds. J.D.T. would like to thank to clabel+ project for his fellowship (28/2021/BI). C. Almeida also acknowledges the financial support by LA/P/0045/2020 (ALiCE), UIDB/00511/2020 and UIDP/00511/2020 (LEPABE), funded by national funds through FCT/MCTES (PIDDAC).info:eu-repo/semantics/publishedVersio
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