BUSCADOR RECOLECTA

[EN] This dataset compiles the literature used to develop the Socio-ecological Urban Food Systems (SUFOS) framework, designed to evaluate and analyse urban systems from a socio-ecological and urban perspective. It is part of the project FOODTRANSITIONS - Transitions towards Global Sustainability and Food Security: Assembling Sustainable and Just Cities TED2021-129660A-I00, funded by the MCIN/AEI/10.13039/501100011033 y and the European Union under “NextGenerationEU”/PRTR. The available file includes a RIS-format document titled "20241111_Theoretical_Framework_FT.ris," which contains the selected bibliography for the theoretical framework., [ES] Este conjunto de datos reúne la literatura utilizada para desarrollar el marco Socio-ecológico de Sistemas Alimentarios Urbanos (SUFOS), diseñado para evaluar y analizar sistemas urbanos desde una perspectiva socio-ecológica y urbana. Es parte del proyecto de investigación "FOODTRANSITIONS - Transiciones hacia la Sostenibilidad y Seguridad alimentarias Globales: Ensamblando ciudades sostenibles y justas" con código TED2021-129660A-I00, financiado por la Agencia Estatal de Investigación con número de referencia MCIN/AEI/10.13039/501100011033 y por la Unión Europea bajo el programa “NextGenerationEU”/PRTR. El archivo disponible incluye un documento en formato RIS titulado "20241111_Theoretical_Framework_FT.ris", que contiene la bibliografía seleccionada para el marco teórico., This research is part of the project "FOODTRANSITIONS, Ecological Transitions to Sustainable Food Security: Creating Sustainable and Just Cities", code TED2021-129660A-I00, funded by the MCIN/AEI/10.13039/501100011033 and the European Union "NextGenerationEU"/PRTR, Peer reviewed

Data of reactions of reference uploaded to the internal database of the web server., The enantioselective Brønsted acid-catalyzed α-amidoalkylation reaction is a useful procedure is for the production of new drugs and natural products (products) or chiral catalysts (tools). The enantioselectivity is sensitive to many factors, from the nature of the nucleophile and the catalyst to the experimental conditions (solvent, temperature, etc.). Although computational chemistry has been used to rationalize experimental results, it is still difficult to understand the influence of different parameters (solvent, temperature, etc.) on the quantitative reaction outcome (as yield or regio- and stereoselectivities).Both experimental and computational (Quantum Chemistry) study of a large number of reactions may become costly in terms of resources and time. Thus, the development of fast-track public computational tools to predict the enantioselectivity [enantiomeric excess ee(%)obs] would be very useful. Furthermore, making the new tool available online could save time and experimental resources in many labs worldwide. We used an Heuristic Perturbation-Theory and Machine Learning (HPTML) algorithm to seek a predictive model with R2 = 0.91 in training and validation series has been developed. It involves a Monte Carlo sampling of>100,000 pairs of query and reference reactions. In addition, the computational and experimental investigation of a new set of intermolecular α-amidoalkylation reactions using BINOL-derived N-trifylphosphoramides as chiral catalysts is reported as a case of study. After validation of the model, it was implementedin a web server called MATEO: InterMolecular Amidoalkylation Theoretical Enantioselectivity Optimization. This tool is available online at:https://cptmltool.rnasa-imedir.com/CPTMLTools-Web/mateo.This new user-friendly online computational tool may become useful to explore a large number of combinations of reactants, catalysts, and experimental conditions. This public tool would enable sustainable optimization of reaction conditions that could lead to the design of new catalysts, substrates, nucleophiles, and/or products., Peer reviewed

Supplementary File S1: Database protein table; Supplementary File S2: De novo peptide table; Supplementary File S3: Gene ontology protein classification table., Peer reviewed

Natural constituents selected for screening solvents, SLE diagrams predicted by COSMO-RS, and DSC thermogram comparison., Peer reviewed

Figure S1: (a) Influence of reaction temperature on XOS production, (b) Influence of reaction temperature on XOS production., Peer reviewed

Neurodegenerative diseases involve progressive neuronal death. Traditional treatments often struggle due to solubility, bioavailability, and crossing the Blood-Brain Barrier (BBB). Nanoparticles (NPs) in biomedical field are garnering growing attention as neurodegenerative disease drugs (NDDs) carrier to the central nervous system. Here, IFPTML technique was used, which combined Information Fusion (IF) + Perturbation Theory (PT) + Machine Learning (ML) to select the most promising NDDS and NP candidates and to address the few data in the literature. IF-process was carried out between 4403 NDDS assays and 260 cytotoxicity NP assays conducting a dataset of 500000 cases. The optimal IFPTML identified was the DT algorithm, demonstrating satisfactory performance with specificity values of 96.4% and 96.2%, and sensitivity values of 79.3% and 75.7% in the training (375k/75%) and validation (125k/25%) set. Moreover, the DT model obtained AUROC scores of 0.97 and 0.96 in the training and validation series, highlighting its effectiveness in classification tasks. On the other hand, two samples of NPs (Fe3O4_A and Fe3O4_B) were synthesized and structurally characterized by different methods. Additionally, in order to make the as-synthesized hydrophobic NPs (Fe3O4_A and Fe3O4_B) soluble in water the amphiphilic CTAB (hexadecyltrimethylammonium bromide) molecule was employed. Therefore, to conduct a study with a wider range of NP system variants, an experimental illustrative simulation experiment was performed using the IFPTML-DT model. For this, a set of 500000 prediction dataset was created involving n(NP cores)=5 vs. n(cell lines) =53 vs. n(NP shapes) =5 vs. n(NP coats) =16 vs. n(drugs) =123. The outcome of this experiment highlighted certain NANO.PTML systems as promising candidates for further investigation. Specifically, the experiment revealed that the cell line Lycopersicon esculentum showed promise for ecotoxicity studies across various coating systems. In contrast, Danio rerio cell lines (embryos, juveniles, and adults) showed lower predictive values, suggesting less favorable candidates. MacGowan volume was notably relevant for CTAB, PS, and PEG as coating agents, excluding PVA. The NANO.PTML approach holds potential to accelerate experimental investigations and offer initial insights into various NP and NDDS compounds, serving as an efficient alternative to time-consuming trial-and-error procedures., Basque Government / Eusko Jaurlaritza (IT1558-22); AIMOFGIF (KK-2022/00032); Ministry of Science and Innovation (PID2022-137365NB-I00); IKERDATA 2022/IKER/000040, Peer reviewed

Cells sense and respond to mechanical forces through mechanotransduction, which regulates processes in health and disease. In single adhesive cells, mechanotransduction involves the transmission of force from the extracellular matrix to the cell nucleus, where it affects nucleocytoplasmic transport (NCT) and the subsequent nuclear localization of transcriptional regulators such as YAP. However, if and how NCT is mechanosensitive in multicellular systems is unclear. Here, we characterize and use a fluorescent sensor of nucleocytoplasmic transport (Sencyt) and demonstrate that nucleocytoplasmic transport responds to mechanics but not cell density in cell monolayers. Using monolayers of both epithelial and mesenchymal phenotype, we show that NCT is altered in response both to osmotic shocks, and to the inhibition of cell contractility. Further, NCT correlates with the degree of nuclear deformation measured through nuclear solidity, a shape parameter related to nuclear envelope tension. In contrast, YAP but NCT is sensitive to cell density, showing that YAP response to cell‐cell contacts is not via a mere mechanical effect of NCT. Our results demonstrate the generality of the mechanical regulation of NCT. (2024-07-24), Peer reviewed

Figure S1. Relative amount of cholesteryl esters in cells treated with micellar fractions isolated from digested lipid and carbohydrate matrix (LCM), protein matrix (JM), and carbohydrate matrix (CM). Significant differences between pairs of data are marked (p < 0.05); Figure S2. Relative amount of triacylglycerides in cells treated with micellar fractions isolated from digested lipid and carbohydrate matrix (LCM), protein matrix (JM), and carbohydrate matrix (CM). Significant differences between pairs of data are marked (p < 0.05); Figure S3. Relative amount of neutral lipids in cells treated with micellar fractions isolated from digested lipid and carbohydrate matrix (LCM), protein matrix (JM), and carbohydrate matrix (CM). Significant differences between pairs of data are marked (p < 0.05). Table S1. Lipid composition of BM-MFGM; Table S2. Triacylglyceride species and cholesterol analyzed in the study, following the methodology described in [22], showing the corresponding numbers in Figure 1, Figure 2, Figure 3, Figure 4 and Figure 5; Table S3. Fatty acids analyzed in the study, following the methodology described in [23], showing the corresponding numbers in Figure 1, Figure 2, Figure 3, Figure 4 and Figure 5; Table S4. Lipid classes analyzed in the study, following the methodology described in [15], showing the corresponding numbers in Figure 1, Figure 2, Figure 3, Figure 4 and Figure 5. Table S5. PLS-DA performance considering lipid profile in BM-MFGM supplemented food matrices, in micelles from digested MFGM-supplemented food matrices or in cell cultures after incubation with those micellar fractions., Peer reviewed

Figure S1. Photographs of different fractions obtained during pectin isolation; Figure S2. Representative GC-FID chromatograms of acid-soluble (CAP, a) and Ca-bound (AOPP, b) pectin-rich fractions monosaccharide composition obtained after complete hydrolysis. Table S1. Results of a two-tailed Student’s t-test of acid-soluble (CAP) and Ca-bound (AOPP) pectin-rich fractions influence on S. epidermidis strains growth compared to control sample without supplementation. Table S2. Results of a two-tailed Student’s t-test of acid-soluble (CAP) and Ca-bound (AOPP) pectin-rich fractions influence on S. aureus strains growth compared to control sample without supplementation., Peer reviewed

Individual penetration vs angle plots for each metal atom in (LMX)2 dimers and L2M–X covalent or incipient bonds, and table with fitting parameters and size of the data sets (PDF)., All of the data used, including CSD refcode, fragment number when there is more than one hit in a particular structure, crystallographic labels for the interacting atoms M and X, bond angle, covalent, and van der Waals radii of the M and X atoms, the calculated penetration index, and a label to indicate whether the M–X atom pair was retrieved as an M–X bond or an M···X contact (XLSX)., Peer reviewed