ISEL - Eng. Quim. Biol. - Artigos
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- Early mortality prediction in intensive care unit patients based on serum metabolomicPublication . Araújo, Rúben; Ramalhete, Luís; Von Rekowski, Cristiana; Fonseca, Tiago AH; Bento, Luís; Calado, CecíliaPredicting mortality in intensive care units (ICUs) is essential for timely interventions and efficient resource use, especially during pandemics like COVID-19, where high mortality persisted even after the state of emergency ended. Current mortality prediction methods remain limited, especially for critically ill ICU patients, due to their dynamic metabolic changes and heterogeneous pathophysiological processes. This study evaluated how the serum metabolomic fingerprint, acquired through Fourier-Transform Infrared (FTIR) spectroscopy, could support mortality prediction models in COVID-19 ICU patients. A preliminary univariate analysis of serum FTIR spectra revealed significant spectral differences between 21 discharged and 23 deceased patients; however, the most significant spectral bands did not yield high-performing predictive models. By applying a Fast Correlation-Based Filter (FCBF) for feature selection of the spectra, a set of spectral bands spanning a broader range of molecular functional groups was identified, which enabled Naïve Bayes models with AUCs of 0.79, 0.97, and 0.98 for the first 48 h of ICU admission, seven days prior, and the day of the outcome, respectively, which are, in turn, defined as either death or discharge from the ICU. These findings suggest FTIR spectroscopy as a rapid, economical, and minimally invasive diagnostic tool, but further validation is needed in larger, more diverse cohorts.
- Novel insights into the biological activity of Croton lechleri twigs extracts and advancements in their sustainable recoveryPublication . Tzintzarov, Alexander; Boyadzhieva, Stanislava S.; Coelho, Jose; Tsvetanova, Flora; Petrova, Maria; Stoev, Georgi; Yankov, Dragomir; Ugrinova, Iva; Stateva, RoumianaSangre de drago, the sap of Croton lechleri Müll. Arg. tree, has been used for centuries in traditional medicine owing to its diverse biological activities. Extracts derived from different parts of the species contain a multitude of phytochemicals with varied applications. Twigs, however, are among the least studied parts of the plant. This study unveils new biological activities of Croton lechleri twig extracts recovered by applying Soxhlet and advanced green techniques. For all extracts, total phenolic content and antioxidant activity were determined. Subsequently, four were selected, and their cytotoxic effects were assessed on both normal (HaCat) and malignant melanoma (A375) skin cell lines using the MTT assay and trypan blue exclusion assay. All showed dose-dependent cytotoxicity, with the Soxhlet ethanol extract demonstrating the highest selectivity towards A375 cells over HaCat cells. The extracts induced apoptosis and necrosis, as confirmed by Annexin V/PI dual-labeling and flow cytometry, highlighting their ability to trigger programmed cell death in cancer cells. The selective inhibition of cell cycle progression in A375 compared to HaCat observed both for Soxhlet ethanol and pressurized ethanol extracts induces cell cycle arrest at multiple points, primarily in the G1 and G2/M phases, and significantly reduces DNA synthesis as evidenced by the decrease in the S-phase population, confirmed by the EdU assay. Consequently, the Soxhlet extract composition was analyzed using LC-MS, which revealed their richness in polyphenolic compounds, particularly flavonoids from the flavonol subclass.
- Determination of antioxidants and total polyphenols in cabbages (Brassica Oleracea) irrigated wiht wastewater contaminated with toxic metalsPublication . Silva, Hugo F.A.; Barreiros, Ana Maria; Silva, Nelson A. F.; Oliveira, Cristina; Coelho, Jose; Matos, ManuelWater is a natural resource essential to all kinds of life. The reuse of treated wastewater (TWW) for irrigation is a possibility with challenges to be clarified at scientific level, in particular, its use in irrigation activities due to the eventual contamination of vegetables, like cabbages (Brassica oleracea), by toxic metals and other compounds harmful to humans present in these waters. On the other hand, the use of TWW for vegetable irrigation may allow significant water saving and also providing the cultivated species with nutrients, which may dispense the use of fertilizers. In this work, vegetables such as Brassica oleracea (cabbage), were planted in a greenhouse with a controlled environment (temperature and humidity) located at ISEL campus. Part of the vegetables was irrigated with tap water, and another part with TWW from two wastewater treatment plants (WWTP) located in Lisbon´s District. One of the WWTP receives only domestic wastewater (A), whilst the other one receives industrial and domesti
- Assessment of gnaphalium viscosum (Kunth) valorization prospects: sustainable recovery of antioxidants by different techniquesPublication . Boyadzhieva, Stanislava; Coelho, Jose; Errico, Massimiliano; Reynel-Avilla, H. Elizabeth; Yankov, Dragomir S.; Bonilla-Petriciolet, A.; Stateva, RoumianaThis work investigates the prospects for exploitation of Gnaphalium viscosum (Kunth) abundant but with limited applications till present biomass. The feasibility of traditional techniques (two-phase solvent, and the benchmark Soxhlet extraction) and supercritical extraction without/with a cosolvent at T = 40–60 ◦C and p = 30–50 MPa was examined to explore the possibility of recovering phytochemicals from G. viscosum leaves, flowers and stems. The efficiency of the techniques was assessed and compared based on yield, influence of solvents used, total phenolic content and antioxidant activity of the extracts. Phenolics of different complexities were identified and quantified by applying LC (LC–MS/MS, and LC–HRAM), while the fatty acid profile was determined by GC– FID. The results of this extensive study demonstrated the huge valorization potential and prospects of G. viscosum, since highly potent antioxidants such as kaempferol-3-O-β-d-glucoside (astragalin), and chlorogenic acid were ascertained in considerable amounts. Furthermore, for the first time, the presence of leontopodic acid, a greatly substituted derivative of glucaric acid, was detected in the species.
- Hierarchical Zeolites Prepared Using a Surfactant-Mediated Strategy: ZSM-5 vs. Y as Catalysts for Friedel–Crafts Acylation ReactionPublication . Martins, Angela; Amaro, Beatriz; Santos, M. Soledade C. S.; Nunes, Nelson; Elvas Leitao, Ruben; Carvalho, Ana P.Hierarchical ZSM5 and Y zeolites were prepared through a surfactant-mediated strategy with NH4OH changing the duration of the treatment and the amount of CTAB surfactant and taking as reference multiples of the critical micellar concentration (CMC). The materials were characterized using powder X-ray diffraction, N2 adsorption isotherms at -196 degrees C, and SEM and TEM microscopy. The catalytic performance was evaluated in Friedel-Crafts acylation of furan with acetic anhydride at 80 degrees C. The alkaline surfactant-mediated treatment had different effects on the two zeolites. For ZSM5, the CTAB molecular aggregates can hardly diffuse inside the medium-size pores, leading mainly to intercrystalline mesoporosity and increased external surface area, with no positive catalytic impact. On the other hand, for large-pore Y zeolite, the CTAB molecular aggregates can easily diffuse and promote the rearrangement of crystal units around micelles, causing the enlargement of the pores, i.e., intracrystalline porosity. The optimized Y-based sample, treated for 12 h with a CTAB amount 32 times the CMC, shows an increase in product yield and rate constant that was not observed when a higher amount of surfactant was added. The reuse of spent catalysts upon thermal treatment at 400 ◦C shows a regeneration efficiency around 90%, showing good potentialities for the modified catalysts.
- Exploring the Hypocholesterolemic Potential of a Fucus vesiculosus Extract: Omic Insights into Molecular Mechanisms at the Intestinal LevelPublication . Rebeca, André; Pacheco, Rita; Santos, Hugo M.; Serralheiro, Maria LuisaHigh blood cholesterol levels are a major risk factor for cardiovascular diseases. A purified aqueous extract of Fucus vesiculosus, rich in phlorotannins and peptides, has been described for its potential to inhibit cholesterol biosynthesis and intestinal absorption. In this work, the effect of this extract on intestinal cells' metabolites and proteins was analysed to gain a deeper understanding of its mode of action on lipids' metabolism, particularly concerning the absorption and transport of exogenous cholesterol. Caco-2 cells, differentiated into enterocytes, were exposed to the extract, and analysed by untargeted metabolomics and proteomics. The results of the metabolomic analysis showed statistically significant differences in glutathione content of cells exposed to the extract compared to control cells, along with an increased expression of fatty acid amides in exposed cells. A proteomic analysis showed an increased expression in cells exposed to the extract compared to control cells of FAB1 and NPC1, proteins known to be involved in lipid metabolism and transport. To the extent of our knowledge, this study is the first use of untargeted metabolomics and a proteomic analysis to investigate the effects of F. vesiculosus on differentiated Caco-2 cells, offering insights into the molecular mechanism of the extract’s compounds on intestinal cells.
- Insights into the thermochemistry of paracetamol in ternary mixtures of eutectic solventsPublication . Lopes, Andreia; Nunes, Nelson; Elvas Leitao, Ruben; Martins, FilomenaSolution enthalpies of paracetamol, ΔsolH, in choline chloride–ethylene glycol–water mixtures were evaluated at 298.15 K. Solvatochromic UV–vis shifts of fve diferent probes (4-nitroaniline, 4-nitroanisole, 4-nitrophenol, N,N-dimethyl-4-nitroani line and 2,6-diphenyl-4-(2,4,6-triphenylpyridinium-1-yl)phenolate) were also assessed for the same mixtures at the same temperature in order to compute the corresponding Kamlet–Taft parameters, α, β, and π*. Quantitative structure–property relationships (QSPR) between ΔsolH and the solvatochromic parameters were established to investigate the solution pro cesses under consideration. Due to the small variability in the solvent parameters, a further set of eight pure solvents were considered. The behavior of paracetamol in eutectic mixtures is shown to be not signifcantly diferent from its behaviour in the pure solvents. The solvents’ basicity measured by β, is the most relevant factor modeling the solution process of this solute in the total set of solvents.
- Study of the ternary mixture of methanol/formamide/acetonitrile via solvatochromic probesPublication . Nunes, Nelson; Elvas Leitao, Ruben; Martins, FilomenaFollowing previous studies, the ternary mixture of methanol/formamide/acetonitrile (MeOH/Formamide/MeCN) was studied using the UV-Vis absorption spectra at 298.15 K with a set of five probes, 4-nitroaniline, 4-nitroanisole, 4-nitrophenol, N,N-dimethyl-4-nitroaniline and 2,6-diphenyl-4-(2,4,6-triphenyl-1-pyridinio)phenolate (Reichardt betaine dye), for a total of 22 mole ternary fractions. In addition, nine mole fractions of the underling binary mixtures, MeOH/Formamide and Formamide/MeCN were also tested. Spectroscopic results were used to model the preferential solvation order for each probe in the mixtures. The Kamlet–Taft solvatochromic solvent parameters, α, β, and π*, were also computed through the use of the solvatochromic shifts of the five probe indicators. Moreover, discrepancies in the spectroscopic behavior of 4-nitrophenol in formamide-rich mixtures were observed and analyzed.
- Sustainable transformation of two algal species of different genera to high-value chemicals and bioproductsPublication . Tsvetanova, Flora; Boyadzhieva, Stanislava S.; Coelho, Jose; Yankov, Dragomir; Stateva, RoumianaThis study investigates the potential of two algae species from different genera, namely the recently isolated Scenedesmus obliquus BGP and Porphyridium cruentum, from the perspective of their integral sustainable transformation to valuable substances. Conventional Soxhlet and environmentally friendly supercritical fluid extraction were applied to recover oils from the species. The extracts were characterized through analytical techniques, such as GC-Fid and LC-MS/MS, which allowed their qualitative and quantitative differentiation. Thus, P. cruentum oils contained up to 43% C20:4 and C20:5 fatty acids, while those of S. obliquus BGP had only residual amounts. The LC-MS/MS analysis of phenolic compounds in the S. obliquus BGP and P. cruentum extracts showed higher content of 3-OH-4-methoxybenzoic acid and kaempferol 3-O-glycoside in the former and higher amounts of ferulic acid in the latter. Total phenolic content and antioxidant activity of the oils were also determined and compared. The compositional analysis of the oil extracts revealed significant differences and varying potentialities based on their genera and method of extraction. To the best of our knowledge our work is unique in providing such detailed information about the transformation prospects of the two algae species to high-value chemicals and bioproducts.
- Unlocking nature’s potential: modelling Acacia melanoxylon as a renewable resource for bio-oil production through thermochemical liquefactionPublication . Ozkan, Sila; Sousa, Henrique; Gonçalves, Diogo; Puna, Jaime; Carvalho, Ana; Bordado, João; Santos, Rui Galhano dos; Gomes, JoãoThis study is focused on the modelling of the production of bio-oil by thermochemical liquefaction. Species Acacia melanoxylon was used as the source of biomass, the standard chemical 2-Ethylhexanol (2-EHEX) was used as solvent, p-Toluenesulfonic acid (pTSA) was used as the catalyst, and acetone was used for the washing process. This procedure consisted of a moderate acid-catalysed liquefaction process and was applied at 3 different temperatures to determine the proper model: 100, 135, and 170 ◦C, and at 30-, 115-, and 200-min periods with 0.5%, 5.25%, and 10% (m/m) catalyst concentrations of overall mass. Optimized results showed a bio-oil yield of 83.29% and an HHV of 34.31 MJ/kg. A central composite face-centred (CCF) design was applied to the liquefaction reaction optimization. Reaction time, reaction temperature, as well as catalyst concentration, were chosen as independent variables. The resulting model exhibited very good results, with a highly adjusted R-squared (1.000). The liquefied products and biochar samples were characterized by Fourier transformed infrared (FTIR) and thermogravimetric analysis (TGA); scanning electron microscopy (SEM) was also performed. The results show that invasive species such as acacia may have very good potential to generate biofuels and utilize lignocellulosic biomass in different ways. Additionally, using acacia as feedstock for bio-oil liquefaction will allow the valorisation of woody biomass and prevent forest fires as well. Besides, this process may provide a chance to control the invasive species in the forests, reduce the effect of forest fires, and produce bio-oil as a renewable energy.