Phytochemical analysis and antioxidant activities of Indigofera oblongifolia, local plant extract used in traditional medicine: antimalarial activities / Análisis fitoquímico y actividades antioxidantes de Indigofera oblongifolia, extracto de planta local utilizado en medicina tradicional: actividades antimaláricas

The use of eco-friendly natural products is one of the major areas of research that has anticoccidial properties.This investigation aims to identify and evaluate the bioactive constituents of the Indigofera oblongifolialeaf extract (IOLE), as an antimalarial. Fourier Transform Infrared Spectroscopy (FTIR) was used to determine any significant information about the functional groups, as well as assays for total phenolics, tannins, total flavonoids, DPPH, ABTS tests, XRD, and UV-VIS Spectroscopic analysis. The results of FTIR analysis of the extract showed the presence of 5 phytochemical compounds. Moreover, the quantitative analysis revealed that the concentrations of phenols, tannins, and flavonoids were, 219.106±1.0792, 89.438±0.1599, and 19±0.1500 (mg TAE/g DW), respectively. The results obtained indicate that these extracts have a high level of antioxidant activity and the scavenging activity of DPPH radicals. The UV-VIS showed varying absorbances between 300 and 800 nm. The IOLE proved effective against Plasmodium berghei in mice.

El uso de productos naturales respetuosos con el medio ambiente es una de las principales áreas de investigación que poseen propiedades anticoccidianas. Esta investigación tiene como objetivo identificar y evaluar los constituyentes bioactivos del extracto de hojas de Indigofera oblongifolia (IOLE) como antimalárico. Se utilizó espectroscopía infrarroja por transformada de Fourier (FTIR) para determinar información significativa sobre los grupos funcionales, así como ensayos para fenoles totales, taninos, flavonoides totales, pruebas de DPPH y ABTS, análisis de DRX y espectroscópico UV-VIS. Los resultados del análisis FTIR del extracto mostraron la presencia de 5 compuestos fitoquímicos. Además, el análisis cuantitativo reveló que las concentraciones de fenoles, taninos y flavonoides fueron de 219.106±1.0792, 89.438±0.1599 y 19±0.1500 (mg TAE/g DW), respectivamente. Los resultados obtenidos indican que estos extractos tienen un alto nivel de actividad antioxidante y actividad de eliminación de radicales DPPH. El UV-VIS mostró absorciones variables entre 300 y 800 nm. El IOLE demostró ser eficaz contra Plasmodium berghei en ratones.

Equine endometrial bacteria inhibition by metabolite and extracellular vesicles of Lactobacillus acidophilus and lactiplantibacillus plantarum.

Endometritis is one of the main reproductive disorders in mares and due to the increasing prevalence of antibiotic resistance, the use of probiotics in the prevention and treatment of endometritis in mares has gained interest, given their potential to restore and maintain a healthy uterine microbiota. Therefore, the aim of this study was to evaluate the antimicrobial properties of total metabolites of Lactobacillus acidophilus (LA) and Lactiplantibacillus plantarum (LP) against common equine endometrial pathogenic bacteria in vitro (Acinetobacter baumannii, Escherichia coli (1), Escherichia coli (2), Escherichia coli (3), Escherichia coli (4), Enterobacter cloacae, Streptococcus equi, Staphylococcus warneri, Actinobacillus equi and Klebesiella pneumoniae), as well as to assess their low molecular weight metabolites (loM) and extracellular vesicle (EVs) inhibition capacity over a multidrug-resistant E. coli isolated from mares with clinical endometritis. The total metabolites of LA showed better inhibition on A. baumannii, E. coli (1) and E. cloacae, while those of LP inhibited E. coli (4), S. equi and A. equi. Besides total metabolites, loM of LA and LP can inhibit E. coli. LA EVs were more effective in preventing E. coli (2) compared to LA loM, while LP EVs presented inhibition but below 90%. The use of LA and LP in the mare's uterus may be an interesting approach to controlling endometritis. In addition to metabolites, EVs can contribute to the inhibition of multidrug-resistant E. coli.

Mathematical modelling approach to understanding the effect of Mg-rich synthetic gypsum used as fertilizer on growth of Hevea brasiliensis in acid soils.

Knowledge of plant growth dynamics is essential where constraints such as COVID-19 lockdown restrictions have limited its field establishment. Thus, modeling can be used to predict plant performance where field planting/monitoring cannot be achieved. This study was conducted on the growth dynamics of rubber planted on two acid soils treated with either dolomitic limestone (GML), kieserite or Mg-rich synthetic gypsum (MRSG) to supply the Mg required by rubber seedlings. To understand the effect of applied treatments on the changes in rubber growth, data on plant height, stem diameter and biomass were regressed against months after transplanting (MAT) using the equation y = A/ (1+be-ct), and its derivative [Formula: see text] was utilized for estimating the growth rate of the parameters. The dynamics in plant height, stem girth and plant biomass were modelled using an exponential function of y = Aebt and their rate of change was derived using dx/dy = Abebt. The experiment indicated that the logistic growth curve model expressed as y = A/ (1+be-ct), closely described the growth in terms of each parameter against months after transplanting. A high probability level (a = 0.0001) was recorded in the model for all the treatments in the study. The growth of rubber seedlings in the glasshouse was improved by MRSG treatment in the two studied soils (Ultisol and Oxisol), giving comparable results to other Mg fertilizer treatments. The plant performed better on the Ultisol compared to the Oxisol. The results indicate the potential of using MRSG to replace conventional Mg-fertilizers to sustain rubber seedling growth.

Antiviral activity of an ACE2-Fc fusion protein against SARS-CoV-2 and its variants.

SARS-CoV-2 has continued spreading around the world in recent years since the initial outbreak in 2019, frequently developing into new variants with greater human infectious capacity. SARS-CoV-2 and its mutants use the angiotensin-converting enzyme 2 (ACE2) as a cellular entry receptor, which has triggered several therapeutic strategies against COVID-19 relying on the use of ACE2 recombinant proteins as decoy receptors. In this work, we propose an ACE2 silent Fc fusion protein (ACE2-hFcLALA) as a candidate therapy against COVID-19. This fusion protein was able to block the binding of SARS-CoV-2 RBD to ACE2 receptor as measured by ELISA and flow cytometry inhibition assays. Moreover, we used classical neutralization assays and a progeny neutralization assay to show that the ACE2-hFcLALA fusion protein is capable of neutralizing the authentic virus. Additionally, we found that this fusion protein was more effective in preventing in vitro infection with different variants of interest (alpha, beta, delta, and omicron) compared to the D614G strain. Our results suggest the potential of this molecule to be used in both therapeutic and preventive settings against current and emerging mutants that use ACE2 as a gateway to human cells.

Guadua angustifolia biochar/TiO2 composite and biochar as bio-based materials with environmental and agricultural application.

Globally, the companies that make commercial use of bamboo culms produce different kinds of solid waste rich in lignocellulosic biomass, which in some cases is not used and is discarded in landfills or incinerated in the open air; losing the possibility of recovering them and using them in other productive sectors. The research objective were to produce a biochar from Guadua agustifolia  Kunth sawdust, evaluate its potential environmental and agricultural use, obtain a biochar/TiO2  composite to inactivate Escherichia coli and use the biochar as a soil conditioner in medicinal plants producing phenolic compounds and flavonoids. Biochar composite (produced at 300 °C for 1 h) involved TiO2 at 450 °C for 1 h for inactivation of E. coli (initial concentration: 6.5 ± 0.3 Log10 CFU mL- 1). For agriculture, 2% biochar was used to evaluate B. pilosa L. and G. angustifolia  plant growth for 90 days. The biochar/TiO2  composite had a high photocatalytic activity on E. coli, generating a final count of 1.97 ± 0.2 Log10 CFU mL- 1 after 60 min. Biochar (2%) increased the total phenol and flavonoid content in the medicinal plant B. pilosa L. and total phenols in G. angustifolia, tested at the nursery stage. This study provides new information on the conversion and use of G. angustifolia sawdust as an alternative for new bio-based materials with environmental and agricultural applications. In addition, obtaining biochar and composite could positively impact the bamboo production chain in Colombia because of renewable and globally accepted alternatives that help capture gaseous emissions causing the greenhouse effect.

Evidence of eared doves consumption and the potential toxic exposure during the Regional Development period in Quito-Ecuador.

Throughout history, food has played a fundamental role in the development of societies. An understanding of the diets of different cultures and their impact on health can provide valuable insights into their lifestyle. The identification of the animal remains found within two vessels is reported and, in addition, an assessment of whether the diet and soil composition of the period may be associated with toxic elements was carried out. The animal bones retrieved from the settlement, which dated from 25 to 203 cal AD, were identified as belonging to Zenaida cf. auriculata, commonly known as eared dove. Ancient starch was discovered in the sediments inside the vessels. These sediments, along with the pre-Hispanic soil collected in the study zone, showed moderate pollution, suggesting potential environmental contamination. For the first time, evidence that eared doves were part of the diet of the ancient inhabitants of Quito is presented, as shown by the occurrence of their bones within food processing utensils. Furthermore, the study highlights the possibility of environmental contamination due to volcanic eruptions that occurred during the Regional Development period from 500 BC to AD 500. These results can contribute to a better understanding of the living conditions of the early inhabitants of Quito and similar regions.

In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition.

This work investigates the anti-trypanosomal activities of ten thiohydantoin derivatives against the parasite Trypanosoma cruzi. Compounds with aliphatic chains (THD1, THD3, and THD5) exhibited the most promising IC50 against the epimastigote form of T. cruzi. Also, it showed lower cytotoxicity to mammalian cells. THD3 and THD5 (IC50 = 72.4 µg/mL and 115 µg/mL) presented great activity against trypomastigote and amastigote forms (IC50 = 47.7 µg/mL and 34.1 µg/mL). THD5 had high selectivity index (SI = 15.1) against the amastigote form. The molecular docking and molecular dynamics simulations were performed to understand the interaction between the THD and the important target CYP51 enzyme essential to T. cruzi. THD3 and THD5 were found to have strong interactions within the hydrophobic channel of CYP51 due to their aliphatic side chains, leading to favorable binding free energies. Despite the possibility of cross-reactivity between THD5 and human CYP2C9, the results indicate low identity and similarity between the homolog enzymes and possible selectivity of THD5 for the protozoan one, suggesting that these compounds could inhibit sterol biosynthesis, crucial for the parasite's survival​. These findings indicate that THD3 and THD5 are promising hits for the development of Chagas disease treatments. To fully validate this potential, carrying out enzymatic and other in vitro and in vivo assays is essential in the future.

Joint Metabolites for Avocado Oil Identity: Fatty Acid Profiles and Fatty Alcohol Esters as Unique Derivatives.

Fatty acid (FA), tocopherol, and phytosterol profiles are used in avocado oil purity standards. However, blends with other oils can mimic the profile of pure avocado oil, resulting in similar ranges for these molecules. Therefore, fatty alcohol esters (FAEs) uniquely of Persea spp. were assessed as complementary markers in the chemical profile of pure avocado oil. Utilizing HPLC-TOF-MS and UPLC-MS/MS for identification and HPLC-DAD-ELSD for quantification, major FAEs were analyzed in nine cultivars. Major FAEs included Persin (20-48%), AcO-avocadyne (11-44%), Persenone A (12-30%), and AcO-avocadene (3-24%). Metabolic balance between the main FAs (C18:1n-9, C16:0, C16:1n-9, and C18:2n-6), vaccenic (C18:1n-7), two C17-FAs, and low levels of C18:3n-3 and stearic acid marked the pattern. Relationships between avocado FAs and FAEs were assessed, reinforcing the relevance of both metabolite groups to the fingerprinting of avocado oil and as novel composition biomarkers.

Novel Data Fusion Strategy for Second-Order Data: Multivariate Curve Resolution for the Determination of Pharmaceuticals by Means of Fluorimetric Measurements.

A new strategy is proposed for second-order data fusion based on the simultaneous modeling of two data sets using the multivariate curve resolution-alternating least-squares (MCR-ALS) model, applying a new constraint during the ALS stage, called "Proportionality of Scores". This approach allows for the fusion of data from different sources, without requiring common dimensionality, and enables the application of specific constraints to each data set. This strategy was applied to the determination of five pharmaceutical contaminants (naproxen, danofloxacin, ofloxacin, sarafloxacin, and enoxacin) in environmental water samples, by fusing two sets of excitation-emission fluorescence matrices, measured before and after photochemical derivatization. The predictive performance of the fused model was compared to individual PARAFAC models built for each fluorescence data set, showing that data fusion significantly increases precision and accuracy, as indicated by the elliptical joint confidence region test. Data fusion allowed improvement of relative errors of prediction, from 13-32% to 8-15% in validation samples and from 25-121% to 13-20% in real samples. The advantages of data fusion were evident in both cases, particularly in instances of substantial signal overlap between analytes or the presence of uncalibrated interferents with similar profiles, as demonstrated by the superior predictive capacity achieved through the proposed strategy.

Nanobased Natural Polymers as a Carrier System for Glyphosate: An Interesting Approach Aimed at Sustainable Agriculture.

Polymer-based herbicide nanocarriers have shown potential for increasing the herbicide efficacy and environmental safety. This study aimed to develop, characterize, and evaluate toxicity to target and nontarget organisms of natural-based polymeric nanosystems for glyphosate. Polymers such as chitosan (CS), zein (ZN), and lignin (LG) were used in the synthesis. Nanosystem size, surface charge, polydispersity index, encapsulation efficiency, toxicity to weed species (Amaranthus hybridus, Ipomoea grandifolia, and Eleusine indica), and Roundup Ready (RR) crops, soil respiration, and enzyme activity were evaluated. The most stable system was the combination of ZN with the cross-linker poloxamer (PL), with higher weed control efficacy (90-96%) for A. hybridus, compared to commercial glyphosate (40%). No improvement was observed for I. grandifolia and E. indica. No glyphosate toxicity was observed in RR crops, soil respiration, or soil enzymes, indicating no toxic effects of the nanoformulation in these models. ZN-PL systems can be a promising alternative for glyphosate delivery, using environmentally friendly materials, with improved efficiency for weed control in agriculture.

Per- and polyfluoroalkylated substances (PFAS) in the feathers and excreta of Gentoo penguins (Pygoscelis papua) from the Antarctic Peninsula.

Per- and polyfluoroalkyl substances (PFAS) exhibit widespread global distribution, extending to remote regions including Antarctica. Despite potential adverse effects on seabirds, PFAS exposure among Antarctic penguins remains poorly studied. We investigated the occurrence of 29 PFAS compounds in feathers and excreta of Gentoo penguins (Pygoscelis papua) from Fildes Bay, Antarctica. Sample collection was conducted during the austral summer (February 2015) and analyzed by Ultra-performance liquid chromatography-tandem ES (-) mass spectrometry. The results showed that adults tend to accumulate more PFOA, PFPeS and NaDONA than chicks, with PFOA emerging as the predominant compound in feathers. The compounds PFHxA, PFDoDA, PFBS, PFOS, 4:2 FTS, 6:2 FTS, and PFEESA were only detected in penguin excreta, indicating that they are not absorbed into the organism. The detection of PFAS in penguin feathers and excreta not only indicates local contamination but also reaffirms the far-reaching impact of anthropogenic pollutants. This study presents the first documented occurrence of NaDONA in Antarctica, despite its status as a regulatory-compliant alternative to legacy PFAS compounds-a finding that needs deeper attention. The data can serve as a base for further research to understand the full extent of PFAS contamination and its implications for Antarctic wildlife and ecosystems.

Mercury and selenium in biological pump under upwelling-downwelling influence in Cabo Frio shelf, South Atlantic Ocean, Brazil.

The knowledge of metals concentration in upwelling areas are a concern due the higher productivity of these areas In Cabo Frio Upwelling-Downwelling System (CFUS) is high primary productivity area and has been identified as an Hg hotspot to biota in SE Brazil that has been susceptible to Hg inputs, due to growing industrialization in the region. To investigate the concentration of Hg and Se metals, as well as the trophic transfer of these metals, the present study investigated Hg and Se concentrations in 64 samples collected in net mesh of >20, >64, >150 and >300 µm, in 2012, in the region's water masses. Higher mean Hg concentrations were found in zooplankton, 0.15 ± 0.09 µg g-1 (>300 µm) and 0.18 ± 0.1 µg g-1 (>150 µm), compared to phytoplankton, 0.11 ± 0.11 µg g-1 (>64 µm) and 0.06 ± 0.07 µg g-1 (>20 µm), and the calculation of the biomagnification factor (BMF) indicated that there was a process of magnification and trophic transfer. An opposite trend was found for Se in phytoplankton: higher average Se concentrations were observed in phytoplankton, 93.0 ± 65.2 µg g-1 (>64 µm), 93.8 ± 96.4 µg g-1 (>20 µm), compared to zooplankton, 91.1 ± 67.3 µg g-1 (>300 µm), 97.3 ± 71.3 µg g-1 (>150 µm). A positive linear relationship for the Hg:Al vs P:Al ratios was identified and indicated intracellular incorporation of Hg according to plankton size. Anthropogenic Hg sources were identified in the plankton samples by comparison with the sediment background values for the CFUS. Upwelling waters probably increased the availability of Hg and Se, these elements tend to bioaccumulate 10 to 100 times more than in areas with the influence of upwelling, due to fertilization and the increase in primary production.

Edible Mushrooms: a Nutrient-Rich Ingredient for Healthier Food Products - A Review.

OBJECTIVE OF THE REVIEW: Edible mushrooms are found to be foods with high nutritional content, which have been shown to be more widely used ingredients in cooking in traditional dishes. This article explores the rising trend in the use of edible mushrooms in new formulations of functional foods, taking advantage of their properties and benefits in human health. RECENT FINDINGS: The use of mushrooms as an ingredient in new or modified food formulations is driven by solid evidence of their nutritional content and bioactivity. Mushrooms stand out for their high biological value and high bioavailability protein content, as well as dietary fiber that promotes improved digestive health. Other micronutrients present are B vitamins and minerals such as selenium, phosphorus and potassium. Mushroom flour has been the prevalent mode of addition to food formulations. This type of format aims to preserve and concentrate the nutritional content of mushrooms and has achieved nutritional enrichment of products. The use of this food has also been explored to improve technological qualities in food development, so it is intended to position itself as a natural additive. This review synthesizes data on the nutritional composition, bioactive properties, and physicochemical attributes of mushrooms, emphasizing their multifaceted contributions to modern food formulations. It advocates for further research to optimize mushroom application in diverse food products and to address practical challenges for seamless integration.

AI Methods for Antimicrobial Peptides: Progress and Challenges.

Antimicrobial peptides (AMPs) are promising candidates to combat multidrug-resistant pathogens. However, the high cost of extensive wet-lab screening has made AI methods for identifying and designing AMPs increasingly important, with machine learning (ML) techniques playing a crucial role. AI approaches have recently revolutionised this field by accelerating the discovery of new peptides with anti-infective activity, particularly in preclinical mouse models. Initially, classical ML approaches dominated the field, but recently there has been a shift towards deep learning (DL) models. Despite significant contributions, existing reviews have not thoroughly explored the potential of large language models (LLMs), graph neural networks (GNNs) and structure-guided AMP discovery and design. This review aims to fill that gap by providing a comprehensive overview of the latest advancements, challenges and opportunities in using AI methods, with a particular emphasis on LLMs, GNNs and structure-guided design. We discuss the limitations of current approaches and highlight the most relevant topics to address in the coming years for AMP discovery and design.

Production of primary metabolites by Pseudomonas reptilivora B-6bs at the flask level using a full factorial experimental design.

The metabolites gluconic acid, 5-ketogluconic acid, proline, and glutamic acid, produced by Pseudomonas reptilivora B-6bs, are industrially important, particularly in food and pharmaceutical sectors. However, producing these metabolites involves biotin supplementation to enhance yields, which is an expensive additive, and reducing its use can significantly lower production costs. Thus, This study aimed to enhance the production of gluconic acid, 5-ketogluconic acid, proline, and glutamic acid without biotin supplementation. To achieve this, a full factorial design was employed, varying agitation speed, glucose concentration, and temperature to determine the optimal conditions for metabolite production. Metabolite concentration was measured using spectrophotometric analysis and thin-layer chromatography (TLC), and the results were statistically analyzed using Minitab® 18. The findings demonstrate that Pseudomonas reptilivora B-6bs effectively produce gluconic acid (50.51 ± 0.035 g/L, YP/S: 0.917 g/g) and 5-ketogluconic acid (44.46 ± 0.23 g/L, YP/S: 0.947 g/g), along with proline (0.1727 ± 0.00085 g/L, YP/S: 0.00004 g/g) and glutamic acid (0.853 ± 0.142 g/L, YP/S: 0.013 g/g) without biotin supplementation. Optimal production was observed with a glucose concentration of 55 g/L. These findings provide a viable biotin-independent strategy for high-value metabolite production. This study contributes novel insights into cost-effective production processes, making it relevant to industrial applications.

In Vitro Evaluation of the Biosurfactant Produced by Serratia ureilytica UTS with Antifungal and Nematicidal Activity Against Nacobbus aberrans.

In the present study, the nematicidal and fungicidal activity of the biosurfactant (BS) produced by the strain Serratia ureilytica UTS was evaluated. The highest mortality of J2 juveniles of the nematode Nacobbus aberrans was 92.3% at a concentration of 30 mg/mL. Among the phytopathogenic fungi, the concentration of 1.0% of the crude extract of the biosurfactant was the one that obtained the highest percentage inhibition against the phytopathogens Fusarium oxysporum 72.2%, Fusarium sp., 80.2% and Alternaria solani 100% at 168 h of incubation. Analysis of the BS by GC-MS revealed the presence of the three amino acids alanine, homocystine and valine in its composition. As well as the presence of fatty acids: stearic acid, lauric acid and palmitic acid. With nuclear magnetic resonance (NMR) and mass spectrophotometry (MS) analysis, the crude extract was found to have the structure of a quaternary ammonium salt derived from stearic fatty acid, which is a component of the biosurfactant. Based on this evidence, it is suggested that the BS produced by S. ureilytica has a lipopeptide-like chemical structure and possesses nematicidal and fungicidal activity, and is therefore proposed for potential use and application as a biopesticide for the benefit of regenerative and sustainable agriculture.

PmiR-Select® - a computational approach to plant pre-miRNA identification in genomes.

Precursors of microRNAs (pre-miRNAs) are less used in silico to mine miRNAs. This study developed PmiR-Select® based on covariance models (CMs) to identify new pre-miRNAs, detecting conserved secondary structural features across RNA sequences and eliminating the redundancy. The pipeline preceded PmiR-Select® filtered 20% plant pre-miRNAs (from 38589 to 8677) from miRBase. The second filter reduced pre-miRNAs by 7% (from 8677 to 8045) through length limit to pre-miRNAs (70-300 nt) and miRNAs (20-24 nt). The 80% redundancy threshold was statistically the best, eliminating 55% pre-miRNAs (from 8045 to 3608). Angiosperms retained the highest number of pre-miRNAs and their families (2981 and 2202), followed by gymnosperms (362 and 271), bryophytes (183 and 119), and algae (82 and 78). Thirty-seven conserved pre-miRNA families happened among plant land clades, but none with algae. The PmiR-Select® was applied to the rice genome, producing 8536 pre-miRNAs from 36 families. The 80% redundancy threshold retained 3% pre-miRNAs (n = 264) from 36 families, valuable experimental and computational research resources. 14% (n = 1216) of 8536 were new pre-miRNAs from 19 new families in rice. Only 16 new sequences from six families overlapped (39 to 54% identities) with rice pre-miRNAs and five species on miRBase. The validation against mature miRNAs identified 8086 pre-miRNAs from 13 families. Eleven ones have already been recorded, but two new and abundant pre-miRNAs [miR437 (n = 296) and miR1435 (n = 725)] scattered in all 12-rice chromosomes. PmiR-Select® identified pre-miRNAs, decreased the redundancy, and discovered new miRNAs. These findings pave the way to delineating benchtop and computational experiments.

How does dopamine convert into norepinephrine? Insights on the key step of the reaction.

CONTEXT: Dopamine ß -monooxygenase (D ß M) is an essential enzyme in the organism that regioselectively converts dopamine into R-norepinephrine, the key step of the reaction, studied in this paper, is a hydrogen atom transfer (HAT) from dopamine to a superoxo complex on D ß M, forming a hydroperoxo intermediate and dopamine radical. It was found that the formation of a hydrogen bond between dopamine and the D ß M catalyst strengthens the substrate-enzyme interaction and facilitates the HAT which takes place selectively to give the desired enantiomeric form of the product. Six reactions leading to the hydroperoxo intermediate were analyzed in detail using theoretical and computational tools in order to identify the most probable reaction mechanism. The reaction force analysis has been used to demonstrate that the nature of the activation energy is mostly structural and largely due to the initial approach of species in order to get closer to each other to facilitate the hydrogen abstraction. On the other hand, the reaction electronic flux revealed that electronic activity driving the reactions is triggered by polarization effects and, in the most probable reaction among the six studied, it takes place in a concerted and non-spontaneous way. Chemical events driving the reaction have been identified and the energy absorbed or delivered by each one was quantified in detail. METHODS: The dopamine and a computational model of the copper superoxo complex on D ß M were optimized at B3LYP-D3(BJ)/6-311 G(d,p) level theory in the Gaussian 16 software package. Optimization and IRC calculations were performed in the gas phase and through the PCM solvation model to mimic the protein medium. Non-covalent interactions were plotted using the NCI-plot software.

Extraction and separation of tea polyphenols and caffeine from tea leaves by mechanochemical pretreatment / Extracción y separación de polifenoles del té y cafeína de hojas de té mediante pretratamiento mecanoquímico

Mechanochemical pretreatment (MCPT) was applied to the extraction and separation of tea polyphenols (TP) and caffeine from tea leaves. Tea leaves were treated by mechanical activation with presence of Na2CO3(MC) for 75 s. One gram of obtained powder was taken for extraction and separation to obtain the sample of MC (A) fraction and MC (B) fraction. According to caffeine and epigallocatechin gallate (EGCG) (a representative component of TP) yields in the sample, the optimum MCPT extraction conditions were as follows: 15% (w/w) Na2CO3during milling, extracting caffeine with 40 mL75% (v/v) ethanol and EGCG with 40 ml water at room temperature. Under these conditions, the caffeine EGCG yield in MC (A) fraction was 0.51 mg/g, and the EGCG yield in MC (B) fraction was 1.32 mg/g, with EGCG/caffeine ratio of 2.38. Compared with extraction with mechanical activation without presence of Na2CO3 (M) and traditional extraction with no mechanical activation (CON), the MC extraction had obvious advantages. In conclusion, the MCPT is an effective method for the extraction and separation of TP and caffeine from tea leaves.

Se aplicó un pretratamiento mecanoquímico (MCPT) a la extracción y separación de polifenoles del té (TP) y cafeína de hojas de té. Las hojas de té se trataron mediante activación mecánica con presencia de Na2CO3 (MC) durante 75 s. Se tomó un gramo del polvo obtenido para la extracción y separación para obtener la muestra de la fracción MC (A) y la fracción MC (B). De acuerdo con los rendimientos de cafeína y galato de epigalocatequina (EGCG) (un componente representativo de TP) en la muestra, las condiciones de extracción MCPT óptimas fueron las siguientes: 15% (p/p) de Na2CO3 durante la molienda, extracción de cafeína con 40 mL de etanol al 75% (v/v) y EGCG con 40 ml de agua a temperatura ambiente. En estas condiciones, el rendimiento de cafeína EGCG en la fracción MC (A) fue de 0.51 mg/g, y el rendimiento de EGCG en la fracción MC (B) fue de 1.32 mg/g, con una relación EGCG/cafeína de 2.38. En comparación con la extracción con activación mecánica sin presencia de Na2CO3 (M) y la extracción tradicional sin activación mecánica (CON), la extracción MC tenía ventajas obvias. En conclusión, el MCPT es un método efectivo para la extracción y separación de TP y cafeína de hojas de té.

Re-evaluating the role of moist dentin of adhesive systems used in the etch-and-rinse bonding strategy. A systematic review and meta-analysis.

BACKGROUND: The wet-bonding protocol has been used in the etch-and-rinse (ER) mode to maintain adhesive infiltration in demineralized dentin. This study answered the research question: "Do the retention rates and other secondary outcomes of composite restorations in non-carious cervical lesions (NCCLs) differ between dry- and wet-bonding techniques?" METHODS: The authors included randomized clinical trials in which NCCLs were restored with ER or universal adhesives applied under dry and moist dentin. Searches for eligible articles were performed in MEDLINE via PubMed, Web of Science, Cochrane Library, Brazilian Library in Dentistry, Latin American and Caribbean Health Sciences Literature, Scopus, Embase, and grey literature without language and date restrictions and updated in May 2024. The Cochrane Risk of bias 2.0 (RoB) was used. The authors conducted meta-analyses with the random-effects model and assessed heterogeneity. The certainty of the evidence was assessed by GRADE. RESULTS: We found five split-mouth randomized clinical trials from Brazil, published between 2005 and 2023, involving 195 adult patients with up to five years of follow-up. Three had a low RoB, one had some concerns, and one had a high RoB. No significant difference was observed between groups at any recall time for the outcomes. The risk ratio and 95 % CI for retention rates were at 18-24 months 0.91 (0.45 to 1.84); at 36 months, 0.82 (0.38 to 1.78), and at 60 months, 1.0 (0.42 to 2.38). The risk difference for postoperative sensitivity was 0.00 (-0.03 to 0.03) in all follow-ups. LIMITATIONS OF EVIDENCE: The retention rates and other secondary outcomes were not affected by dentin moisture with a moderate certainty of evidence. PROSPERO 2023 CRD42023427861.