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1. Silica 3D printed scaffolds as pH stimuli-responsive drug release platform

Author

Raquel Rodríguez-González, José Ángel Delgado, Luis M. Delgado, and Román A. Pérez

Subjects
Silica sol-gel, 3D printing, Bioactivity, pH-sensitive, Stimuli-responsive, Drug delivery systems, Medicine (General), R5-920, Biology (General), QH301-705.5
Abstract

Silica-based scaffolds are promising in Tissue Engineering by enabling personalized scaffolds, boosting exceptional bioactivity and osteogenic characteristics. Moreover, silica materials are highly tunable, allowing for controlled drug release to enhance tissue regeneration. In this study, we developed a 3D printable silica material with controlled mesoporosity, achieved through the sol-gel reaction of tetraethyl orthosilicate (TEOS) at mild temperatures with the addition of different calcium concentrations. The resultant silica inks exhibited high printability and shape fidelity, while maintaining bioactivity and biocompatibility. Notably, the increased mesopore size enhanced the incorporation and release of large molecules, using cytochrome C as a drug model. Due to the varying surface charge of silica depending on the pH, a pH-dependent control release was obtained between pH 2.5 and 7.5, with maximum release in acidic conditions. Therefore, silica with controlled mesoporosity could be 3D printed, acting as a pH stimuli responsive platform with therapeutic potential.

Published
2024
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2. Machine learning proteochemometric models for Cereblon glue activity predictions

Author

Francis J. Prael, III, Jiayi Cox, Noé Sturm, Peter Kutchukian, William C. Forrester, Gregory Michaud, Jutta Blank, Lingling Shen, and Raquel Rodríguez-Pérez

Subjects
Machine learning, Glues, Targeted protein degradation, Cereblon, Proteochemometric models, Chemogenomics, Science (General), Q1-390
Abstract

Targeted protein degradation (TPD) is a rapidly developing drug discovery technique with unique efficacy and target scope stemming from its degradation-based activity. Molecular glue degraders are a promising arm of TPD, as evidenced by the FDA-approved therapeutics within this class, the increasing number of degraders in clinical development, and their predisposition to drug-likeness. Cereblon (CRBN) glue degraders mediate target degradation by generating a neomorphic interface between CRBN and a protein of interest. While promising, the complicated nature of this CRBN-glue-target ternary complex makes the rational design of molecular glue degraders challenging. For other drug modalities, predictive modeling has been established to leverage existing activity data and generate quantitative structure-activity relationships (QSAR). However, the applicability of QSAR strategies for glues remains under-investigated. Herein, machine learning methodologies were developed to predict glue-mediated recruitment of CRBN to target proteins and achieved promising performance. Generated models leveraged more than a hundred internal screening campaigns across thousands of CRBN glues to predict glue-mediated recruitment of targets to CRBN. Our results show that recruitment activity of CRBN glue degraders can be modeled by machine learning, with 89 % of models producing an area under the receiver operating characteristic curve (ROC AUC) > 0.8 and 70 % of models producing a Matthew's correlation coefficient (MCC) > 0.2 for these primary screening data. Importantly, our findings also indicate that the combination of compound and protein descriptors in the so-called proteochemometric models improves performance, with >80 % of the models exhibiting higher ROC AUC and MCC values than per-target models only based on compound information. Hence, our investigations suggest that proteochemometric modeling is a successful approach for molecular glue degraders. The proposed machine learning strategies can aid compound prioritization based on recruitment efficacy and target selectivity, thus have the potential to facilitate the design and discovery of therapeutic CRBN molecular glues.

Published
2024
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3. Contemporary use of cefazolin for MSSA infective endocarditis: analysis of a national prospective cohort

Author

Laura Herrera-Hidalgo, Patricia Muñoz, Ana Álvarez-Uría, David Alonso-Menchén, Rafael Luque-Marquez, Encarnación Gutiérrez-Carretero, María Del Carmen Fariñas, Jose Maria Miró, Miguel Angel Goenaga, Luis Eduardo López-Cortés, Basilio Angulo-Lara, Lucia Boix-Palop, Arístides de Alarcón, Fernando Fernández Sánchez, José Mª García de Lomas, Gabriel Rosas, Javier de la Torre Lima, Elena Bereciartua, María José Blanco Vidal, Roberto Blanco, María Victoria Boado, Marta Campaña Lázaro, Alejandro Crespo, Laura Guio Carrión, Mikel Del Álamo Martínez de Lagos, Gorane Euba Ugarte, Ane Josune Goikoetxea, Marta Ibarrola Hierro, José Ramón Iruretagoyena, Josu Irurzun Zuazabal, Leire López-Soria, Miguel Montejo, Javier Nieto, David Rodrigo, Regino Rodríguez, Yolanda Vitoria, Roberto Voces, Mª Victoria García López, Radka Ivanova Georgieva, Guillermo Ojeda, Isabel Rodríguez Bailón, Josefa Ruiz Morales, Ignacio Álvarez Rodríguez, Harkaitz Azkune Galparsoro, Elisa Berritu Boronat, Mª Jesús Bustinduy Odriozola, Cristina del Bosque Martín, Tomás Echeverría, Alberto Eizaguirre Yarza, Ana Fuentes, Miguel Ángel Goenaga, Muskilda Goyeneche del Río, Ángela Granda Bauza, José Antonio Iribarren, Xabier Kortajarena Urkola, José Ignacio Pérez-Moreiras López, Ainhoa Rengel Jiménez, Karlos Reviejo, Alberto Sáez Berbejillo, Elou Sánchez Haza, Rosa Sebastián Alda, Itziar Solla Ruiz, Irati Unamuno Ugartemendia, Diego Vicente Anza, Iñaki Villanueva Benito, Mar Zabalo Arrieta, Rafael Carrasco, Vicente Climent, Patricio Llamas, Esperanza Merino, Joaquín Plazas, Sergio Reus, Alberto Bouzas, Brais Castelo, José Cuenca, Laura Gutiérrez, Lucía Ramos, María Rodríguez Mayo, Joaquín Manuel Serrano, Dolores Sousa Regueiro, Francisco Javier Martínez, Mª del Mar Alonso, Beatriz Castro, Teresa Delgado Melian, Javier Fernández Sarabia, Dácil García Rosado, Julia González González, Juan Lacalzada, Lissete Lorenzo de la Peña, Alina Pérez Ramírez, Pablo Prada Arrondo, Fermín Rodríguez Moreno, Antonio Plata Ciezar, José Mª Reguera Iglesias, Víctor Asensi Álvarez, Carlos Costas, Jesús de la Hera, Jonnathan Fernández Suárez, Lisardo Iglesias Fraile, Víctor León Arguero, José López Menéndez, Pilar Mencia Bajo, Carlos Morales, Alfonso Moreno Torrico, Carmen Palomo, Begoña Paya Martínez, Ángeles Rodríguez Esteban, Raquel Rodríguez García, Mauricio Telenti Asensio, Manuel Almela, Juan Ambrosioni, Manuel Azqueta, Mercè Brunet, Marta Bodro, Ramón Cartañá, Guillermo Cuervo, Carlos Falces, Mariana J Fernández-Pittol, Guillermina Fita, David Fuster, Cristina García de la Mària, Delia García-Pares, Marta Hernández-Meneses, Jaume Llopis Pérez, Francesc Marco, José M. Miró, Asunción Moreno, David Nicolás, Salvador Ninot, Eduardo Quintana, Carlos Paré, Daniel Pereda, Juan M. Pericás, José L. Pomar, José Ramírez, Mercè Roque, Irene Rovira, Elena Sandoval, Marta Sitges, Dolors Soy, Adrián Téllez, José M. Tolosana, Bárbara Vidal, Jordi Vila, Iván Adán, David Alonso, Juan Carlos Alonso, Javier Bermejo, Emilio Bouza, Gregorio Cuerpo Caballero, Antonia Delgado Montero, Agustín Estévez, Ramón Fortuny Ribas, Esther Gargallo, Mª Eugenia García Leoni, Ana González Mansilla, Francisco Javier González Moraga, Víctor González Ramallo, Martha Kestler Hernández, Amaia Mari Hualde, Marina Machado, Mercedes Marín, Manuel Martínez-Sellés, Rosa Melero, Diego Monzón, María Olmedo, Álvaro Pedraz, Blanca Pinilla, Ángel Pinto, Cristina Rincón, Hugo Rodríguez-Abella, Marta Rodríguez-Créixems, Eduardo Sánchez-Pérez, Antonio Segado, Neera Toledo, Maricela Valerio, Pilar Vázquez, Eduardo Verde Moreno, Sofía de la Villa, Isabel Antorrena, Belén Loeches, Mar Moreno, Ulises Ramírez, Verónica Rial Bastón, María Romero, Sandra Rosillo, Jesús Agüero Balbín, Cristina Amado Fernández, Carlos Armiñanzas Castillo, Francisco Arnaiz de las Revillas, Manuel Cobo Belaustegui, María Carmen Fariñas, Concepción Fariñas-Álvarez, Marta Fernández Sampedro, Iván García, Claudia González Rico, Laura Gutiérrez-Fernández, Manuel Gutiérrez-Cuadra, José Gutiérrez Díez, Marcos Pajarón, José Antonio Parra, Ramón Teira, Jesús Zarauza, Jorge Calderón Parra, Marta Cobo, Fernando Domínguez, Pablo García Pavía, Ana Fernández Cruz, Antonio Ramos-Martínez, Isabel Sánchez Romero, Tomasa Centella, José Manuel Hermida, José Luis Moya, Pilar Martín-Dávila, Enrique Navas, Enrique Oliva, Alejandro del Río, Jorge Rodríguez-Roda Stuart, Soledad Ruiz, Carmen Hidalgo Tenorio, Sergio Sequera, Manuel Almendro Delia, Omar Araji, José Miguel Barquero, Román Calvo Jambrina, Marina de Cueto, Juan Gálvez Acebal, Irene Méndez, Isabel Morales, José Antonio Lepe, José López-Haldón, Rafael Luque-Márquez, Guillermo Marín, Antonio Ortiz-Carrellán, Eladio Sánchez-Domínguez, Luis Javier Alonso, Pedro Azcárate, José Manuel Azcona Gutiérrez, José Ramón Blanco, Estíbaliz Corral Armas, Lara García-Álvarez, José Antonio Oteo, Antonio Barros Membrilla, Antonino Ginel Iglesias, Sara Grillo, Rubén Leta Petracca, Joaquín López-Contreras, María Alba Rivera Martínez, M. Álvarez, A.L. Fernández, Amparo Martínez, A. Prieto, Benito Regueiro, E. Tijeira, Marino Vega, Amaia Aguirre Quiñonero, Ángela Alonso Miñambres, Juan Carlos Gainzarain Arana, Sara González de Alaiza Ortega, Miguel Ángel Morán Rodríguez, Anai Moreno Rodríguez, Zuriñe Ortiz de Zárate, José Joaquín Portu Zapirain, Ester Sáez de Adana Arroniz, Daisy Carolina Sorto Sánchez, Sánchez-Porto Antonio, Úbeda Iglesias Alejandro, José Mª Arribas Leal, Elisa García Vázquez, Alicia Hernández Torres, Ana Blázquez, Gonzalo de la Morena Valenzuela, Ángel Alonso, Javier Aramburu, Felicitas Elena Calvo, Paola Tarabini-Castellani, Eva Heredero Gálvez, Carolina Maicas Bellido, José Largo Pau, Mª Antonia Sepúlveda, Pilar Toledano Sierra, Sadaf Zafar Iqbal-Mirza, Eva Cascales Alcolea, Ivan Keituqwa Yañez, Julián Navarro Martínez, Ana Peláez Ballesta, Eduardo Moreno Escobar, Alejandro Peña Monje, Valme Sánchez Cabrera, David Vinuesa García, María Arrizabalaga Asenjo, Carmen Cifuentes Luna, Juana Núñez Morcillo, Mª Cruz Pérez Seco, Aroa Villoslada Gelabert, Carmen Aured Guallar, Nuria Fernández Abad, Pilar García Mangas, Marta Matamala Adell, Mª Pilar Palacián Ruiz, Juan Carlos Porres, Begoña Alcaraz Vidal, María Jesús Del Amor Espín, Francisco Buendía, Roberto Jiménez Sánchez, Rosario Mármol, Francisco Martínez, Antonio Meseguer, Beatriz Pérez, Leticia Risco, Zoser Saura, Vanina Silva, Mª Belén Villmarín, Mª Ángels Ribas Blanco, Enrique Ruiz de Gopegui Bordes, Laura Vidal Bonet, Miquel Vives Borràs, Mª Carmen Bellón Munera, Elena Escribano Garaizabal, Antonia Tercero Martínez, Juan Carlos Segura Luque, Cristina Badía, Lucía Boix Palop, Mariona Xercavins, Sónia Ibars, Xerach Bosch, Eloy Gómez Nebreda, Ibalia Horcajada Herrera, Irene Menduiña Gallego, Imanol Pulido, Héctor Marrero Santiago, Isabel de Miguel Martínez, Elena Pisos Álamo, Daniel San Román Sánchez, Jorge Boan Pérez, Eva Mª Aguilar Blanco, Mercedes Catalán González, María Angélica Corres Peiretti, Andrea Eixerés Esteve, Laura Domínguez Pérez, Santiago de Cossío Tejido, Francisco Galván Román, José Antonio García Robles, Francisco López Medrano, Mª Jesús López Gude, Mª Ángeles Orellana Miguel, Patrick Pilkington, Yolanda Revilla Ostalaza, Juan Ruiz Morales, Sebastián Ruiz Solís, Ana Sabín Collado, Marcos Sánchez Fernández, Javier Solera Rallo, Jorge Solís Martín, Francesc Escrihuela-Vidal, Jordi Carratalà, Inmaculada Grau, Carmen Ardanuy, Dámaris Berbel, José Carlos Sánchez Salado, Oriol Alegre, Alejandro Ruiz Majoral, Fabrizio Sbraga, Arnau Blasco, Laura Gracia Sánchez, Iván Sánchez-Rodríguez, Gonzalo Aldamiz, Beatriz Álvarez, Marina Bernal Palacios, Alfonso Cabello Úbeda, Ricardo Fernández Roblas, Rafael Hernández, Victoria Andrea Hortigüela Martín, Andrea Kallmeyer, Cristina Landaeta Kancev, Marta Martín, Miguel Morante Ruiz, Miguel Ángel Navas Lobato, Ana María Pello, Laura Prieto, Marta Tomás Mallebrera, Laura Varela, Mireia de la Peña Triguero, Ruth Esther Figueroa Cerón, Lara Ruiz Gómez, Mireia Ble, Juan Pablo Horcajada Gallego, Antonio José Ginel, Inmaculada López, Alexandra Mas, Antoni Mestres, Lluís Molina, Ramón Serrat, Núria Ribas, Francisca Sánchez, Ana Silverio, Marina Suárez, Luisa Sorlí, Lluís Recasens, Manuel Taurón, María Fernández Regueras, María Ángeles Mantecón Vallejo, José Ángel Pérez Rivera, Nuria Sánchez Mata, Antonia Calvo Cano, Miguel Fajardo Olivares, María Victoria Millán Núñez, and Agustín Muñoz Sanz

Subjects
Infective endocarditis, Methicillin-susceptible Staphylococcus aureus, Cefazolin, Antistaphylococcal penicillin, Infectious and parasitic diseases, RC109-216
Abstract

Objectives: This study aimed to assess the real use of cefazolin for methicillin-susceptible Staphylococcus aureus (MSSA) infective endocarditis (IE) in the Spanish National Endocarditis Database (GAMES) and to compare it with antistaphylococcal penicillin (ASP). Methods: Prospective cohort study with retrospective analysis of a cohort of MSSA IE treated with cloxacillin and/or cefazolin. Outcomes assessed were relapse; intra-hospital, overall, and endocarditis-related mortality; and adverse events. Risk of renal toxicity with each treatment was evaluated separately. Results: We included 631 IE episodes caused by MSSA treated with cloxacillin and/or cefazolin. Antibiotic treatment was cloxacillin, cefazolin, or both in 537 (85%), 57 (9%), and 37 (6%) episodes, respectively. Patients treated with cefazolin had significantly higher rates of comorbidities (median Charlson Index 7, P

Published
2023
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4. First-generation themed article collections

Author

Jürgen Bajorath, Steve Gardner, Francesca Grisoni, Carolina Horta Andrade, Johannes Kirchmair, Melissa Landon, José L. Medina-Franco, Filip Miljković, Floriane Montantari, and Raquel Rodríguez-Pérez

Subjects
Science (General), Q1-390
Published
2023
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5. Machine learning for small molecule drug discovery in academia and industry

Author

Andrea Volkamer, Sereina Riniker, Eva Nittinger, Jessica Lanini, Francesca Grisoni, Emma Evertsson, Raquel Rodríguez-Pérez, and Nadine Schneider

Subjects
Machine learning, Drug discovery, QSAR, Compound properties, Compound optimization, Drug design, Science (General), Q1-390
Abstract

Academic and pharmaceutical industry research are both key for progresses in the field of molecular machine learning. Despite common open research questions and long-term goals, the nature and scope of investigations typically differ between academia and industry. Herein, we highlight the opportunities that machine learning models offer to accelerate and improve compound selection. All parts of the model life cycle are discussed, including data preparation, model building, validation, and deployment. Main challenges in molecular machine learning as well as differences between academia and industry are highlighted. Furthermore, application aspects in the design-make-test-analyze cycle are discussed. We close with strategies that could improve collaboration between academic and industrial institutions and will advance the field even further.

Published
2023
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6. Machine learning using the extreme gradient boosting (XGBoost) algorithm predicts 5-day delta of SOFA score at ICU admission in COVID-19 patients

Author

Jonathan Montomoli, Luca Romeo, Sara Moccia, Michele Bernardini, Lucia Migliorelli, Daniele Berardini, Abele Donati, Andrea Carsetti, Maria Grazia Bocci, Pedro David Wendel Garcia, Thierry Fumeaux, Philippe Guerci, Reto Andreas Schüpbach, Can Ince, Emanuele Frontoni, Matthias Peter Hilty, Mario Alfaro-Farias, MD, Gerardo Vizmanos-Lamotte, MD, PhD, Thomas Tschoellitsch, MD, Jens Meier, MD, Hernán Aguirre-Bermeo, MD, PhD, Janina Apolo, BSc, Alberto Martínez, MD, Geoffrey Jurkolow, MD, Gauthier Delahaye, MD, Emmanuel Novy, MD, Marie-Reine Losser, MD, PhD, Tobias Wengenmayer, MD, Jonathan Rilinger, MD, Dawid L. Staudacher, MD, Sascha David, MD, Tobias Welte, MD, Klaus Stahl, MD, “Agios Pavlos”, Theodoros Aslanidis, MD, PhD, Anita Korsos, MD, Barna Babik, MD, PhD, Reza Nikandish, MD, Emanuele Rezoagli, MD, PhD, Matteo Giacomini, MD, Alice Nova, MD, Alberto Fogagnolo, MD, Savino Spadaro, MD, PhD, Roberto Ceriani, MD, Martina Murrone, MD, Maddalena A. Wu, MD, Chiara Cogliati, MD, Riccardo Colombo, MD, Emanuele Catena, MD, Fabrizio Turrini, MD, MSc, Maria Sole Simonini, MD, Silvia Fabbri, MD, Antonella Potalivo, MD, Francesca Facondini, MD, Gianfilippo Gangitano, MD, Tiziana Perin, MD, Maria Grazia Bocci, MD, Massimo Antonelli, MD, Diederik Gommers, MD, PhD, Raquel Rodríguez-García, MD, Jorge Gámez-Zapata, MD, Xiana Taboada-Fraga, MD, Pedro Castro, MD, Adrian Tellez, MD, Arantxa Lander-Azcona, MD, Jesús Escós-Orta, MD, Maria C. Martín-Delgado, MD, Angela Algaba-Calderon, MD, Diego Franch-Llasat, MD, Ferran Roche-Campo, MD, PhD, Herminia Lozano-Gómez, MD, Begoña Zalba-Etayo, MD, PhD, Marc P. Michot, MD, Alexander Klarer, Rolf Ensner, MD, Peter Schott, MD, Severin Urech, MD, Nuria Zellweger, Lukas Merki, MD, Adriana Lambert, MD, Marcus Laube, MD, Marie M. Jeitziner, RN, PhD, Beatrice Jenni-Moser, RN, MSc, Jan Wiegand, MD, Bernd Yuen, MD, Barbara Lienhardt-Nobbe, Andrea Westphalen, MD, Petra Salomon, MD, Iris Drvaric, MD, Frank Hillgaertner, MD, Marianne Sieber, Alexander Dullenkopf, MD, Lina Petersen, MD, Ivan Chau, MD, Hatem Ksouri, MD, PhD, Govind Oliver Sridharan, MD, Sara Cereghetti, MD, Filippo Boroli, MD, Jerome Pugin, MD, PhD, Serge Grazioli, MD, Peter C. Rimensberger, MD, Christian Bürkle, MD, Julien Marrel, MD, Mirko Brenni, MD, Isabelle Fleisch, MD, Jerome Lavanchy, MD, Marie-Helene Perez, MD, Anne-Sylvie Ramelet, MD, Anja Baltussen Weber, MD, Peter Gerecke, MD, Andreas Christ, MD, Samuele Ceruti, MD, Andrea Glotta, MD, Katharina Marquardt, MD, Karim Shaikh, MD, Tobias Hübner, MD, Thomas Neff, MD, Hermann Redecker, MD, Mallory Moret-Bochatay, MD, FriederikeMeyer zu Bentrup, MD, MBA, Michael Studhalter, MD, Michael Stephan, MD, Jan Brem, MD, Nadine Gehring, MD, Daniela Selz, MD, Didier Naon, MD, Gian-Reto Kleger, MD, Urs Pietsch, MD, Miodrag Filipovic, MD, Anette Ristic, MD, Michael Sepulcri, MD, Antje Heise, MD, Marilene Franchitti Laurent, MD, Jean-Christophe Laurent, MD, Pedro D. Wendel Garcia, MSc, Reto Schuepbach, MD, Dorothea Heuberger, PhD, Philipp Bühler, MD, Silvio Brugger, MD, PhD, Patricia Fodor, MD, Pascal Locher, MD, Giovanni Camen, MD, Tomislav Gaspert, MD, Marija Jovic, MD, Christoph Haberthuer, MD, Roger F. Lussman, MD, and Elif Colak, MD

Subjects
Machine learning, Extreme gradient boosting (XGBoost), COVID-19, Multiple organ failure, Clinical decision support system (CDSS), Organ dysfunction score, Medical emergencies. Critical care. Intensive care. First aid, RC86-88.9
Abstract

Background: Accurate risk stratification of critically ill patients with coronavirus disease 2019 (COVID-19) is essential for optimizing resource allocation, delivering targeted interventions, and maximizing patient survival probability. Machine learning (ML) techniques are attracting increased interest for the development of prediction models as they excel in the analysis of complex signals in data-rich environments such as critical care. Methods: We retrieved data on patients with COVID-19 admitted to an intensive care unit (ICU) between March and October 2020 from the RIsk Stratification in COVID-19 patients in the Intensive Care Unit (RISC-19-ICU) registry. We applied the Extreme Gradient Boosting (XGBoost) algorithm to the data to predict as a binary outcome the increase or decrease in patients’ Sequential Organ Failure Assessment (SOFA) score on day 5 after ICU admission. The model was iteratively cross-validated in different subsets of the study cohort. Results: The final study population consisted of 675 patients. The XGBoost model correctly predicted a decrease in SOFA score in 320/385 (83%) critically ill COVID-19 patients, and an increase in the score in 210/290 (72%) patients. The area under the mean receiver operating characteristic curve for XGBoost was significantly higher than that for the logistic regression model (0.86 vs. 0.69, P

Published
2021
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7. EdgeSHAPer: Bond-centric Shapley value-based explanation method for graph neural networks

Author

Andrea Mastropietro, Giuseppe Pasculli, Christian Feldmann, Raquel Rodríguez-Pérez, and Jürgen Bajorath

Subjects
Drugs, Bioinformatics, Artificial intelligence, Science
Abstract

Summary: Graph neural networks (GNNs) recursively propagate signals along the edges of an input graph, integrate node feature information with graph structure, and learn object representations. Like other deep neural network models, GNNs have notorious black box character. For GNNs, only few approaches are available to rationalize model decisions. We introduce EdgeSHAPer, a generally applicable method for explaining GNN-based models. The approach is devised to assess edge importance for predictions. Therefore, EdgeSHAPer makes use of the Shapley value concept from game theory. For proof-of-concept, EdgeSHAPer is applied to compound activity prediction, a central task in drug discovery. EdgeSHAPer’s edge centricity is relevant for molecular graphs where edges represent chemical bonds. Combined with feature mapping, EdgeSHAPer produces intuitive explanations for compound activity predictions. Compared to a popular node-centric and another edge-centric GNN explanation method, EdgeSHAPer reveals higher resolution in differentiating features determining predictions and identifies minimal pertinent positive feature sets.

Published
2022
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8. Importancia del transporte pediátrico y neonatal especializado. Situación actual en España: Hacia un futuro más equitativo y universal

Author

Nuria Millán García del Real, Laura Sánchez García, Yolanda Ballestero Diez, Raquel Rodríguez Merlo, Alberto Salas Ballestín, Raquel Jordán Lucas, and Nieves de Lucas García

Subjects
Neonatal transport, Paediatric transport, Interfacility transport, Critical care, Pediatrics, RJ1-570
Abstract

Resumen: El transporte pediátrico y neonatal especializado es un recurso útil y esencial en el traslado interhospitalario de estos pacientes. Permite acercar los recursos materiales y personales de una unidad de cuidados intensivos a los hospitales comarcales donde se pueda encontrar el paciente. Los beneficios de estos equipos están muy bien demostrados en la literatura. Estas unidades deberían formar parte de los sistemas de emergencias, al mismo tiempo que sería recomendable que estuvieran constituidas por personal integrado en los hospitales terciarios con el fin de mantener las habilidades y competencias necesarias. El equipo, compuesto por médicos, enfermeros y técnicos de emergencias sanitarias, tiene que dominar tanto la fisiopatología del transporte como la del paciente crítico en este rango de edad. Es importante una alta calidad tanto humana como asistencial, por lo que la formación continuada y el reciclaje periódico serán imprescindibles para poder cumplir correctamente con los indicadores de calidad en transporte. Así mismo, es fundamental contar con vehículos propios y adaptados a su función, que permitan llevar la gran variedad de material necesario, así como la electromedicina que se requiere. Sin embargo, en España este modelo de transporte pediátrico y neonatal no está estandarizado y por lo tanto no es homogéneo: existen diferentes modelos que no siempre aportan una adecuada calidad, siendo necesaria la implantación de unidades especializadas en todo el país para garantizar un transporte sanitario de calidad a cualquier niño o neonato crítico. Abstract: Specialized paediatric and neonatal transport is a useful and essential resource in the interhospital transfer of these patients. It allows bringing the material and personal resources of an intensive care unit closer to the regional hospitals where the patient can be found. The benefits of these teams are very well demonstrated in the literature. These units should be part of the emergency systems, while it would be recommended that they would be staff integrated in the tertiary hospitals, in order to maintain the necessary skills and competencies. The team, made up of physicians, nurses and emergency medical technicians, must master both the pathophysiology of transport and that of the critical patient in this age range. A high-quality of both human and care is important, so continuous training and periodic recycling will be essential to be compliant with the quality indicators in transport. Likewise, it is essential to have specific vehicles adapted to this function, which allow carrying the wide variety of necessary material, as well as the electromedicine that is required. However, in Spain this paediatric and neonatal transport model is not standardized and, therefore, is not homogeneous: there are different models that do not always provide adequate quality, making it necessary to implement specialized units throughout the country to guarantee sanitary transport quality to any critical child or neonate.

Published
2021
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9. Importance of specialized paediatric and neonatal transport. Current situation in Spain: Towards a more equitable and universal future

Author

Nuria Millán García del Real, Laura Sánchez García, Yolanda Ballesteros Diez, Raquel Rodríguez Merlo, Alberto Salas Ballestín, Raquerl Jordán Lucas, and Nieves de Lucas García

Subjects
Transporte neonatal, Transporte pediátrico, Transporte interhospitalario, Cuidados críticos, Pediatrics, RJ1-570
Abstract

Specialized paediatric and neonatal transport is a useful and essential resource in the interhospital transfer of these patients. It allows bringing the material and personal resources of an intensive care unit closer to the regional hospitals where the patient can be found. The benefits of these teams are very well demonstrated in the literature. These units should be part of the emergency systems, while it would be recommended that they be staff integrated in the tertiary hospitals, in order to maintain the necessary skills and competencies. The team, made up of physicians, nurses and emergency medical technicians, must master both the pathophysiology of transport and that of the critical patient in this age range. A high quality of both human and care is important, so continuous training and periodic recycling will be essential to be compliant with the quality indicators in transport. Likewise, it is essential to have specific vehicles adapted to this function, which allow carrying the wide variety of necessary material, as well as the electromedicine that is required. However, in Spain this paediatric and neonatal transport model is not standardized and therefore is not homogeneous: there are different models that do not always provide adequate quality, making it necessary to implement specialized units throughout the country to guarantee sanitary transport quality to any critical child or neonate. Resumen: El transporte pediátrico y neonatal especializado es un recurso útil y esencial en el traslado interhospitalario de estos pacientes. Permite acercar los recursos materiales y personales de una unidad de cuidados intensivos a los hospitales comarcales donde se pueda encontrar el paciente. Los beneficios de estos equipos están muy bien demostrados en la literatura. Estas unidades deberían formar parte de los sistemas de emergencias, al mismo tiempo que sería recomendable que fueran personal integrado en los hospitales terciarios, con el fin de mantener las habilidades y competencias necesarias. El equipo, compuesto por médicos, enfermeros y técnicos de emergencias sanitarias tiene que dominar tanto la fisiopatología del transporte como la del paciente crítico en este rango de edad. Es importante una alta calidad tanto humana como asistencial, por lo que la formación continuada y el reciclaje periódico serán imprescindibles para poder cumplir correctamente con los indicadores de calidad en transporte. Así mismo, es fundamental contar con vehículos propios y adaptados a su función, que permitan llevar la gran variedad de material necesario, así como la electromedicina que se requiere. Sin embargo, en España este modelo de transporte pediátrico y neonatal no está estandarizado y por lo tanto no es homogéneo: existen diferentes modelos que no siempre aportan una adecuada calidad, siendo necesario la implantación de unidades especializadas en todo el país para garantizar un transporte sanitario de calidad a cualquier niño o neonato crítico.

Published
2021
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11. Identification of bile salt export pump inhibitors using machine learning: Predictive safety from an industry perspective

Author

Raquel Rodríguez-Pérez and Grégori Gerebtzoff

Subjects
Predictive safety, Machine learning, Model evaluation, Decision-making, Drug-induced liver injury (DILI), Liver toxicity, Science (General), Q1-390
Abstract

Bile salt export pump (BSEP) is a transporter that moves bile salts from hepatocytes into bile canaliculi. BSEP inhibition can result in the toxic accumulation of bile salts in the liver, which has been identified as a risk factor of drug-induced liver injury (DILI). Since DILI is a frequent cause of drug withdrawals from the market or failings in drug development, in vitro BSEP activity is measured with the [3H]taurocholate uptake assay and a half-maximal inhibitory concentration (IC50) higher than 30 µM is advised. Herein, a machine learning classification model was developed to accurately detect BSEP inhibitors and help in the prioritization of in vitro testing. Regression models for the numerical prediction of IC50 values were also generated. Classification and regression models for BSEP inhibition have been evaluated on realistic settings, which is critical prior to ML-based decision making in drug discovery programs. This work illustrates how predictive safety can help in early toxicity risk assessment and compound prioritization by leveraging Novartis historical experimental data.

Published
2021
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12. Uso de la anticoncepción con solo gestágenos en atención primaria: estudio GESTAGAP

Author

Raquel Rodríguez-Rodríguez, Elena Polentinos-Castro, Amaya Azcoaga-Lorenzo, Cristina González-Fernández, Raquel Rodríguez Rodríguez, Vera González García, Isabel Zamarrón Méndez, Alicia Alonso López, Aranzazu Vigil-Escalera Villaamil, Diana Campodonico, Pilar Kloppe Villegas, Rafael Beijinho do Rosario, Juan Antonio López-Rodríguez, Martín Sebastian Pessagc, Sergio Pescador Saster, Rocío García-Gutiérrez Gómez, Belén Arellano Borreguero, Rafael Gómez Moreno, Cristina González Fernández, Cristina Muñoz Martínez de Salinas, Carmen Sanz Rodrigo, Carmen M. Muros Muñoz, M. José Iglesias Piñeiro, Pilar Sanz Velasco, M. Rosario Aylon Carrasco, Rafael López Navarro, Santiago Prada Mansilla, Beatriz Fernández Virgala, Concepción Bravo Pache, Carmen Vaillo Muñoz, Dolores Peñalva Merino, Elena Barrios Rueda, Francisca Melian Nuez, Rocío Triano Sánchez, Miguel Ángel Martínez Álvarez, Ana I. Moreno Gómez, Margarita Puerto Rodríguez, Gustavo Mora Navarro, M. Dolores Martín Álvarez, Sara Ascensión Pérez Medina, Raquel Cabral Rodríguez, Mónica Yanes Baonza, Emilia Arrébola Vivas, Alberto González Hernández, Celia Sala Arnaiz, Elena A. González Romero, Marta Chamorro Gavela, Alejandra Rodríguez Martín, Amaya Azcoaga Lorenzo, and Elena Polentinos Castro

Subjects
Medicine (General), R5-920
Abstract

Resumen: Objetivo: Estimar la prevalencia de uso de anticoncepción hormonal de solo gestágenos (AHSG) entre las mujeres demandantes de anticoncepción reversible en atención primaria (AP). Diseño: Estudio descriptivo transversal multicéntrico. Emplazamiento: AP de la Comunidad de Madrid. Participantes: Mujeres entre 16-50 años, usuarias de anticoncepción reversible, que hablen español y hubieran acudido en el último año a consulta de AP. Mediciones principales: Encuesta telefónica. Variable principal: método anticonceptivo utilizado: solo gestágenos (sí/no). Edad, paridad, país de origen, tipo de método anticonceptivo (MAC) utilizado, motivo de elección, duración, fuente de información, lugar de obtención, satisfacción con el método. Resultados: 417 mujeres. Edad: media 30,3 años (DE: 7,7). Españolas: 69%, estudios secundarios y universitarios: 82%, nulíparas: 57%. Tipo de MAC utilizado: AHSG 14%, hormonal combinado (AHC): 74%, DIU cobre: 2%, preservativo: 10%. La prevalencia de uso de AHSG fue del 13,9% (IC 95%: 10,6-17,2). Entre los AHSG el método más utilizado fue el inyectable trimestral de acetato de medroxiprogesterona (4,6%), píldora oral de desogestrel (4,1%), DIU-LNG (3,9%), implante subdérmico de etonogestrel (1,9%). El médico de familia fue el prescriptor del MAC en el 71% de las mujeres. Satisfacción: alta (mediana 10 sobre 10). Utilizar AHSG se asoció con mayor edad, ser extranjera y motivos de prescripción: lactancia y tener contraindicación médica para AHC (p

Published
2019
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13. Antimicrobial properties of probiotic strains isolated from breast-fed infants

Author

Eva Rodríguez, Juan L. Arqués, Raquel Rodríguez, Ángela Peirotén, José M. Landete, and Margarita Medina

Subjects
Antimicrobial properties, Probiotics, Lactic acid bacteria, Bifidobacteria, Food products, Nutrition. Foods and food supply, TX341-641
Abstract

The protective and probiotic characteristics of intestinal lactobacilli, bifidobacteria and enterococci isolated from breast-fed infant faeces were investigated. Fifty-two selected isolates were identified at the species level and further characterized for their antimicrobial and safety features. Resistance to simulated gastric digestion and adherence to Caco-2 cells were also studied in the selected strains Lactobacillus paracasei INIA P272, Lactobacillus rhamnosus INIA P344, L. rhamnosus INIA P426, Lactobacillus mucosae INIA P459, Bifidobacterium pseudolongum INIA P2, Bifidobacterium breve INIA P18, Enterococcus faecium INIA P445 and Enterococcus faecalis INIA 127 due to their tolerance to GIT (gastrointestinal tract) conditions and interesting antimicrobial properties compared to the other strains investigated. A considerable diversity in the probiotic and antimicrobial properties among breast-fed infant lactic acid bacteria and bifidobacteria isolates was recorded. Some of the selected strains could be promising candidates to be exploited in the development of infant formulas or novel food products.

Published
2012
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14. Impact of the pre-drying process on the volatile profile of on-farm processed Ecuadorian bulk and fine-flavour cocoa varieties

Author

José Manuel Moreno-Rojas, Cyntia Yadira Erazo Solorzano, Diego Armando Tuárez García, Gema Pereira-Caro, José Luis Ordóñez Díaz, José Manuel Muñoz–Redondo, and Raquel Rodríguez-Solana

Subjects
Volatiles, Pre-drying process, Preconditioning, Aroma quality, HS-SPME-GC -MS, Theobroma cacao L, Food Science
Abstract

Aiming to improve the quality of cocoa, preconditioning of cocoa after harvesting and before fermentation has become an on-farm processing step of great interest in recent times. The present work aimed to evaluate the influence of a pre-drying process on the volatile composition of Ecuadorian bulk (Forastero and CCN-51) and fine-flavour (ETT103 and LR14) cocoa at the end of primary processing. A total of 63 volatile compounds including aldehydes, alcohols, acids, ketones, esters, terpenes, lactones and other miscellaneous compounds were identified in cocoa samples by HS-SPME-GC-MS. The use of a pre-drying step revealed a varietal homogenization and a reduction in the fermentation time, making this preconditioning step an inexpensive and attractive option for farmers. Moreover, different varietal behaviour was observed after pre-drying, the fine-flavour varieties obtaining a clear improvement in aromatic quality with higher levels of compounds imparting positive notes. Spanish Government IJC2018-036207-I , Junta de Andalucia EMERGIA20_00144, POST-DOC_21_00914, Competitive Fund for Scientific and Technological Research "FOCICYT" PFOC-08-39-2021 info:eu-repo/semantics/publishedVersion

Published
2023

15. LCA of the NZEB El Salvador Building, a model to estimate the carbon footprint in a tropical country

Author

Lizeth Rodríguez, Luis Martínez, Ronald Panameño, Oriol París, Adrián Muros, Raquel Rodríguez, Rafael Javier, Carlos González, Universitat Politècnica de Catalunya. Doctorat en Tecnologia de l'Arquitectura, de l'Edificació i de l'Urbanisme, Universitat Politècnica de Catalunya. Departament de Tecnologia de l'Arquitectura, Universitat Politècnica de Catalunya. GICITED - Grup Interdiciplinari de Ciència i Tecnologia en l'Edificació, and Universitat Politècnica de Catalunya. SMArT - Sustainabilty and Metabolism in Architecture and Technology

Subjects
Renewable Energy, Sustainability and the Environment, Strategy and Management, Life cycle simulation, Building and Construction, Net zero energy buildings, Industrial and Manufacturing Engineering, Life cycle assessment, Embodied impacts, Anàlisi del cicle de vida, Sustainable buildings, Energies::Recursos energètics renovables [Àrees temàtiques de la UPC], Edificis sostenibles, Edificació::Construcció sostenible [Àrees temàtiques de la UPC], General Environmental Science
Abstract

Life cycle assessment (LCA) is an objective process that seeks to evaluate the environmental burdens associated with products, processes or activities. In the case of buildings, LCA takes into account impacts generated by their entire life cycle, from the extraction of raw materials, the manufacturing of materials construction processes, their operational stage and final disposal. In this way, it works as feedback to the building design and construction process, highlighting better choices of materials and construction systems. This article summarizes the findings from the implementation of an LCA, in a net zero energy building (NZEB) located at El Salvador, Central America, on the campus of the Central American University, to the assessment determined the carbon and energy impacts it generated by the building, emphasizing on its construction systems, materials and their stages throughout the life cycle. Two LCA methodologies were applied. The first one, dealing with simulation by using the SimaPro 9 software faculty version and the Ecoinvent database, based on the cradle-to-grave approach. The second one is related to an interactive table created by the Bath University, United Kingdom, which is based upon the Carbon and Energy Inventory (ICE) utilized for calculating buildings' built-in impacts using the cradle-to-gate approach. The main results highlight the importance of using renewable energy as a building's energy source, to avoid and compensate for impacts generated by other stages of the life cycle, for instance, the stage of raw materials extraction and final materials production, which generate the most significant impacts, from both the energy and carbon equivalent perspectives. Therefore, materials selection becomes crucial for reducing or avoiding impacts within abuilding's structure throughout its useful life.

Published
2022

16. Effectiveness of augmented reality in learning about leg ulcer care: a quasi-experimental study in nursing students

Author

Carlos Rodríguez-Abad, Raquel Rodríguez-González, Alba-Elena Martínez-Santos, Josefa-del-Carmen Fernández-de-la-Iglesia, and Universidade de Santiago de Compostela. Departamento de Psiquiatría, Radioloxía, Saúde Pública, Enfermaría e Medicina

Subjects
Adult, Male, Augmented Reality, Leg Ulcer, Education, Nursing, Baccalaureate, Nursing, Information technology, Augmented reality, Education, Young Adult, Humans, Learning, Female, Students, Nursing, Nursing education, Students, General Nursing
Abstract

Chronic wounds are a serious public health problem worldwide. Providing optimal treatment to patients suffering from leg ulcers is a priority for nursing. Therefore, nursing students need to acquire the necessary competencies to provide evidence-based care. Augmented Reality (AR) is an emerging technology in health science education which can help nursing students achieve these skills if it is promoted by both institutions and educationalists.To test the effectiveness of an AR-based methodology for teaching-learning aspects of the nursing curriculum (leg ulcer care), as well as to describe how AR influences different learning determinants of nursing students.A quasi-experimental study was carried out.The participants of the study were 137 s-year nursing students from the School of Nursing of the University of Santiago de Compostela (Spain) (average age = 21.59 years, 80.29 % females). Of them, 65 comprised the control group (Non-AR-based teaching) and 72 comprised the experimental group (AR-based teaching).Pre-post tests were used to measure knowledge and skills about leg ulcer care in both groups. Additionally, two validated questionnaires were selected to identify the influence of AR on learning determinants in the experimental group. The study took place during the 2018/2019 academic year.Significantly higher scores (7.68 vs. 6.14) were found in the knowledge post-test in the experimental group (p ≤ 0.001), while the pre-test did not show differences between groups (4.43 vs. 4.32). Also, nursing students indicated high scores in attention, autonomous learning, understanding and motivation to carry out learning objectives using AR.AR is a tool that improves performance related to the specific aspects of the nursing academic curriculum (leg ulcer care), while encouraging positive attitudes towards the teaching-learning process. These findings reinforce the need to include innovative methodologies in nursing classrooms.

Published
2022

17. Educational programs in type 2 diabetes designed for community-dwelling older adults: a systematic review

Author

Veronica Izquierdo, Marcos Pazos-Couselo, María González-Rodríguez, Raquel Rodríguez-González, and Universidade de Santiago de Compostela. Departamento de Psiquiatría, Radioloxía, Saúde Pública, Enfermaría e Medicina

Subjects
Diabetes Mellitus, Type 2, T2D Type 2 diabetes, MERSQI Medical Education Research Study Quality Instrument, Humans, GRADE Grading of Recommendations, Assessment, Development and Evaluation, Independent Living, DSMES diabetes self-management education and support, Gerontology, Aged
Abstract

Aims: This systematic review aimed to assess the effectiveness of educational interventions in type 2 diabetes specifically designed for community-dwelling older adults. Methods: In accordance with PRISMA guidelines, a systematic search of studies published between 2010 and 2021 was conducted across five electronic databases and manual sources. The study protocol was previously registered in PROSPERO (CRD42021288236). Results: Twelve papers matched the inclusion criteria and were appraised using MERSQI. The features of the educational programs were heterogeneous, and none complied with the ten suggested standards for diabetes self-management education and support. Comprehensive gerontological assessment was not considered. Outcomes included biomedical, psychosocial, behavioral, and knowledge measures. HbA1c and knowledge showed improvements with a high certainty level according to GRADE. Conclusions: Structured DSME programs aimed at older adults have great potential, however there is still room to improve. Applying the principles of a comprehensive gerontological approach and the standards for DSME as continuous monitoring and support could increase their benefits SI

Published
2022

18. Identification of bile salt export pump inhibitors using machine learning: Predictive safety from an industry perspective

Author

Grégori Gerebtzoff and Raquel Rodríguez-Pérez

Subjects
Prioritization, Drug, Predictive safety, Science (General), business.industry, Drug discovery, Liver toxicity, media_common.quotation_subject, General Medicine, Pharmacology, Bile Salt Export Pump, Q1-390, Drug development, Toxicity, Machine learning, Medicine, business, Risk assessment, IC50, Model evaluation, media_common, Decision-making, Drug-induced liver injury (DILI)
Abstract

Bile salt export pump (BSEP) is a transporter that moves bile salts from hepatocytes into bile canaliculi. BSEP inhibition can result in the toxic accumulation of bile salts in the liver, which has been identified as a risk factor of drug-induced liver injury (DILI). Since DILI is a frequent cause of drug withdrawals from the market or failings in drug development, in vitro BSEP activity is measured with the [3H]taurocholate uptake assay and a half-maximal inhibitory concentration (IC50) higher than 30µM is advised. Herein, a machine learning classification model was developed to accurately detect BSEP inhibitors and help in the prioritization of in vitro testing. Regression models for the numerical prediction of IC50 values were also generated. Classification and regression models for BSEP inhibition have been evaluated on realistic settings, which is critical prior to ML-based decision making in drug discovery programs. This work illustrates how predictive safety can help in early toxicity risk assessment and compound prioritization by leveraging Novartis historical experimental data.

Published
2021

19. Attitudes and knowledge in blood donation among nursing students: a cross-sectional study in Spain and Portugal

Author

Cristina Veríssimo, Ermelinda Maria Bernardo Gonçalves Marques, Josefa-del-Carmen Fernández-de-la-Iglesia, Marcos Pazos-Couselo, Raquel Rodríguez-González, Alba-Elena Martínez-Santos, Universidade de Santiago de Compostela. Departamento de Pedagoxía e Didáctica, and Universidade de Santiago de Compostela. Departamento de Psiquiatría, Radioloxía, Saúde Pública, Enfermaría e Medicina

Subjects
Male, Health Knowledge, Attitudes, Practice, Cross-sectional study, education, Psychological intervention, Health literacy, Blood Donors, Nursing, Blood donors, Education, Surveys and Questionnaires, Humans, Students, General Nursing, Portugal, Education, Nursing, Baccalaureate, language.human_language, Incentive, Cross-Sectional Studies, Knowledge, Attitude, Spain, Donation, Sexual orientation, language, Female, Students, Nursing, Portuguese, Psychology, Social responsibility
Abstract

Background Blood donors are key in meeting the ever-increasing blood requirements worldwide. The Spanish and Portuguese donation systems are based on altruism and voluntariness. However, nursing students may not be fully aware of the importance of this social responsibility and their professional skills in this field. Objectives This study aimed to identify differences regarding attitudes towards and knowledge about blood donation among Spanish and Portuguese undergraduate Nursing students (1st to 8th semester), as well as to analyse how different variables account for them. Design A multicentre cross-sectional study was carried out. Participants/settings The participants of the study were 1038 nursing students from four Schools of Nursing in two countries, Spain and Portugal. Methods The web-based CADS-19 questionnaire to measure attitudes and knowledge was used during the academic years 2018-2019 and 2019-2020. Additionally, sociodemographic data were collected. Results The mean knowledge score was 3.079 out of 10 (SD = 1.429). The level of knowledge differed significantly by gender, where females scored higher, along with older students and previous donors. The highest mean attitude score corresponded to the “external incentives” dimension, significant differences were found between countries. In barriers and incentives, some differences were found depending on gender or sexual orientation, among others, with slightly better attitudes in Spanish participants. Conclusions The level of knowledge was lower than expected, considering participants were nursing students. The attitude's comparative analysis between both countries showed significant differences, especially in the pretext dimension. As for greater donation rates found in Spanish students, nurse-led international partnerships could be designed to enhance health literacy and sensitivity among nursing undergraduates. Interventions should focus on specific theoretical and practical training programs and educative actions should contribute to a greater awareness, motivation, and sensitise students to blood donation.

Published
2021

20. Care tasks and impact of caring in primary family caregivers: a cross-sectional study from a nursing perspective

Author

Lucía Vilanova-Trillo, Alba-Elena Martínez-Santos, Raquel Rodríguez-González, Noelia Vicho de la Fuente, David Facal, Manuel Gandoy-Crego, Universidade de Santiago de Compostela. Departamento de Psicoloxía Evolutiva e da Educación, and Universidade de Santiago de Compostela. Departamento de Psiquiatría, Radioloxía, Saúde Pública, Enfermaría e Medicina

Subjects
Quality of life, Psychological intervention, Family caregivers, Nursing, Nursing care, Models, Surveys and Questionnaires, medicine, Dementia, Humans, Prospective Studies, General Nursing, Middle Aged, medicine.disease, Family life, Health promotion, Cross-Sectional Studies, Caregivers, Quality of Life, Health education, Female, Psychology
Abstract

Background Family caregivers of persons with dementia often experience a negative impact on their health. More studies based on nursing theories are needed to improve the provision of care. Aims To describe the care provided by family caregivers of persons with dementia and the impact on their health, as well as to analyse how personal variables of caregivers are related to care tasks and their health impact. Methods Multi-centric cross-sectional prospective study conducted on a sample of 423 primary family caregivers of persons with dementia from Spain. Data were collected through ICUB97-R questionnaire (January–April 2019), based on the fourteen needs of Virginia Henderson's Nursing Model. Data was analysed through one-way analysis of variance and Student's t-test. Results The caregiver profile was a middle-aged married woman without higher education living with the cared person, predominantly her mother. The most frequently provided care corresponded to “nutrition” and “movement” needs. Lack of free time, modifications on leisure activities, reduced sleep or rest and disruption of family life emerged as the greatest repercussions on the caregiver's health. The age of the caregiver and time caring showed differences on impact of care and care tasks, respectively. Conclusion The identification of the types of care provided, the health impact of caring and the variables affecting the family caregiver's vulnerability is essential to develop effective individualised nursing care plans, including health education interventions to improve the quality of life of both caregivers and persons cared for.

Published
2021

21. Measuring quantitative proteomic distance between Spanish beef breeds

Author

Carlos Zapata, Ariadna Mato, Daniel Franco, Miguel Angel Sentandreu, Raquel Rodríguez-Vázquez, María López-Pedrouso, CSIC - Instituto Nacional de Investigación y Tecnología Agraria y Alimentaria (INIA), Xunta de Galicia, and European Commission

Subjects
Proteomics, Longissimus thoracis muscle, Proteomic distance measures, Breeding, Biology, Tandem mass spectrometry, Rubia Gallega, 01 natural sciences, Analytical Chemistry, Beef authenticity biomarkers, Meat tenderness, 0404 agricultural biotechnology, Myosin, Beef tenderness biomarkers, Animals, Population proteomics, Muscle, Skeletal, Genetics, Molecular breeding, QD measure, 010401 analytical chemistry, 04 agricultural and veterinary sciences, General Medicine, Meat proteomics, biology.organism_classification, 040401 food science, Breed, 0104 chemical sciences, Red Meat, Cattle, Food Analysis, Food Science
Abstract

Estimates of quantitative proteomic distance between populations have not been reported to date. Here, quantitative proteomic distances between three Spanish bovine breeds (Asturiana de los Valles, AV; Retinta, RE; and Rubia Gallega, RG) were estimated from two-dimensional electrophoresis profiles of meat samples of longissimus thoracis muscle at 2 h post-mortem. Statistically significant distances were detected between AV/RG and the most genetically different RE breed, using the novel QD measure of quantitative proteomic distance. In total, 18 differentially abundant myofibrillar and sarcoplasmic proteins/isoforms contributing to proteomic distances between breeds were confidently identified by tandem mass spectrometry. The fast skeletal myosin regulatory light chain 2 followed by other five interacting proteins exhibited the most pronounced relative change between breeds. In addition, most differentially represented proteins could be associated with variations in meat tenderness. Therefore, they could be candidate biomarkers for molecular breeding programs and authentication of the three Spanish beef breeds., This work was supported by the Instituto Nacional de Investigación y Tecnología Agraria (INIA, RTA 2014-00034-C04), Spain; and by a predoctoral fellowship of the Xunta de Galicia (Spain) and the European Union (ESF) to R. Rodríguez-Vázquez.

Published
2020

22. Elicitation improves rosmarinic acid content and antioxidant activity in Thymus lotocephalus shoot cultures

Author

Natacha Coelho, Inês Mansinhos, Sandra Gonçalves, Anabela Romano, Raquel Rodríguez-Solana, and Efrén Pérez-Santín

Subjects
0106 biological sciences, Sucrose, Antioxidant, medicine.medical_treatment, Flavonoid, Cytokinin, Growth, 01 natural sciences, Essential oil, Extracts, Silver nitrate, chemistry.chemical_compound, Accumulation, medicine, Yeast extract, Multiplication, Food science, In-vitro culture, Suspension-cultures, chemistry.chemical_classification, 010405 organic chemistry, Rosmarinic acid, food and beverages, Salicylic acid, Salicylic-acid, 0104 chemical sciences, chemistry, Shoot, Secondary metabolism, Agronomy and Crop Science, Phenolic-compounds, 010606 plant biology & botany
Abstract

Thymus lotocephalus G. Lopez & R. Morales is an aromatic species endemic to the south of Portugal with medicinal properties. The aim of this work was to evaluate the effect of elicitors, cytokinin, and different sucrose concentrations on chemical composition and antioxidant activity of extracts from in vitro regenerated shoots. Elicitors (YE: yeast extract, salicylic acid, and AgNO3) were added directly to the medium. Phytochemical analysis include evaluation of total phenolic (TPC), flavonoid (TFC), and rosmarinic acid (RAC) contents. The TPCs and TFCs were determined by Folin-Ciocalteu and aluminum chloride calorimetric assays, respectively. Rosmarinic acid (RA), the main compound found in the studied extracts, was quantified by liquid chromatography-photodiode array detector. Results showed that the cytokinin benzyladenine has an inhibitory effect on TPC, TFC and RAC, as well as on antioxidant activity. TPC was only significantly improved by the presence of YE (from 95.49 +/- 3.34 to 118.34 +/- 6.24 mg(GAE)/g(extract)) and TFCs were not affected by elicitation. The increase in sucrose concentration, from 2 to 4%, and the three elicitors tested, particularly YE, enhanced RACs (from 48.61 +/- 0.09 in the control medium to 78.57 +/- 0.99 mg/g(extract) in YE-elicited medium). In accordance with these results, the antioxidant activity measured by 2,2-diphenyl-1-picrylhydrazyl, 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid), and ferric reducing antioxidant power assays was significantly greater in extracts from elicited shoots. Overall, the results obtained suggest that shoots of T. lotocephalus are a good source of antioxidant compounds and showed that the production of RA can be promoted by altering in vitro culture conditions. project INTERREG - MD.Net: When Brand Meets People Foundation for Science and Technology (FCT), PortugalPortuguese Foundation for Science and Technology [SFRH/BPD/103086/2014] info:eu-repo/semantics/publishedVersion

Published
2019

24. Optimisation of growth parameters to obtain epitaxial Y-doped BaZrO3 proton conducting thin films

Author

Martin Fleissner Sunding, José Santiso, Belén Ballesteros, Anna Magrasó, Raquel Rodríguez-Lamas, Universidad Complutense de Madrid, Ministerio de Economía y Competitividad (España), Generalitat de Catalunya, and Ministerio de Economía, Industria y Competitividad (España)

Subjects
Proton conductivity, Materials science, Analytical chemistry, 02 engineering and technology, Conductivity, 010402 general chemistry, Epitaxy, 01 natural sciences, Pulsed laser deposition, Crystal, Tetragonal crystal system, X-ray photoelectron spectroscopy, Electrolyte, General Materials Science, SOFC, Thin film, General Chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 0104 chemical sciences, PC-SOFC, 0210 nano-technology, BaZrO3, Single crystal
Abstract

We hereby report developments on the fabrication and characterization of epitaxial thin films of proton conducting Y-doped BaZrO3 (BZY) by pulsed laser deposition (PLD) on different single crystal substrates (MgO, GdScO3, SrTiO3, NdGaO3, LaAlO3 and sapphire) using Ni-free and 1% Ni-containing targets. Pure, high crystal quality epitaxial films of BZY are obtained on MgO and on perovskite-type substrates, despite the large lattice mismatch. The deposition conditions influence the morphology, cell parameters and chemical composition of the film, the oxygen partial pressure during film growth being the most determining. Film characterization was carried out using X-ray diffraction, transmission electron and atomic force microscopies, wavelength dispersive X-ray spectroscopy and angle-resolved X-ray photoelectron spectroscopy. All films show a slight tetragonal distortion that is not directly related to the substrate-induced strain. The proton conductivity of the films depends on deposition conditions and film thickness, and for the optimised conditions its total conductivity is slightly higher than the bulk conductivity of the target material (3 mS/cm at 600 °C, in wet 5% H2/Ar). The conductivities are, however, more than one order of magnitude lower than the highest reported in literature and possible reasoning is elucidated in terms of local and extended defects in the films., AM wishes to thank support from a grant (code 021-ABEL-IM-2013) from Iceland, Liechtenstein and Norway through the EEA Financial Mechanism operated by Universidad Complutense de Madrid. This work was further supported by MINECO (project MAT2011-29081-C02-01) and the SURKINOX project (PCIN-2016-026) funded by the Agencia Estatal de Investigación (AEI). The ICN2 is funded by the CERCA programme/Generalitat de Catalunya and further supported by the Severo Ochoa programme of the Spanish Ministry of Economy, Industry and Competitiveness (MINECO, grant no. SEV-2013-0295).

Published
2018

25. Bioproduction of 4-vinylphenol from corn cob alkaline hydrolyzate in two-phase extractive fermentation using free or immobilized recombinant E. coli expressing pad gene

Author

Rosario Muñoz, José Antonio Curiel, José Manuel Salgado, Raquel Rodríguez-Solana, José Manuel Domínguez, Blanca de las Rivas, Ministerio de Ciencia e Innovación (España), European Commission, Fundação para a Ciência e a Tecnologia (Portugal), and Universidade do Minho

Subjects
Corn cobs, Chromatography, Gas, 4-Vinylphenol, Calcium alginate, Coumaric Acids, Formates, Alginates, Carboxy-Lyases, Bioengineering, Zea mays, Applied Microbiology and Biotechnology, Biochemistry, Hydrolysis, chemistry.chemical_compound, Bacterial Proteins, Glucuronic Acid, Phenols, Escherichia coli, Chromatography, High Pressure Liquid, Extractive fermentation, Science & Technology, Chromatography, Hexuronic Acids, Methanol, Immobilized cells, Aqueous two-phase system, food and beverages, Phenolic acid, Cells, Immobilized, Hydrogen-Ion Concentration, Glucuronic acid, Bioproduction, Microspheres, Recombinant Proteins, Culture Media, chemistry, Fermentation, Solvents, Propionates, Lactobacillus plantarum, Biotechnology
Abstract

In situ extractive fermentation was used to produce 4-vinyl derivatives from hydroxycinnamic acids extracted from corn cobs by recombinant Escherichia coli cells expressing Lactobacillus plantarum phenolic acid descarboxylase (PAD) gene. This microorganism mainly produced 4-vinylphenol (4VP) from p-coumaric acid (p-CA). In the first study , we observed that the concentrations of 4VP are higher than 1g/L which had a negative impact on decarboxylation of p-CA to 4VP by recombinant E. coli cells. Because of this, and in order to improve the downstream process, a two-phase aqueous-organic solvent system was developed. The results of the extractive fermentation indicated that it was possible to use hydrolyzates as aqueous phase to bioproduce 4VP, and recover simultaneously the product in the organic phase containing hexane. The detoxification of pre-treated corn cob alkaline hydrolyzate improved 4VP production up to 1003.5mg/L after 24h fermentation (QP=41.813mg/Lh). Additionally, preliminary experiments using cells immobilized in calcium alginate showed to be a good system for the biotransform of p-CA to 4VP in extractive fermentation, although the process hindered partially the recovery of 4VP in the organic phase. © 2014 Elsevier Inc., Spanish Ministry of Science and Innovation for the financial support of this work (CTQ2011-28967 and AGL2011-22745 projects), which has partial financial support from the FEDER funds of the European Union. J.M.S. is grateful for Postdoctoral fellowship (SFRH / BPD / 84440 / 2012) of Fundação para a Ciência e Tecnologia – FCT.

Published
2014

26. Characterization of fennel extracts and quantification of estragole : optimization and comparison of Accelerated Solvent Extraction and Soxhlet techniques

Author

Sandra Cortés-Diéguez, Raquel Rodríguez-Solana, José Manuel Domínguez, José Manuel Salgado, and Universidade do Minho

Subjects
Chromatography, Estragole, Science & Technology, Foeniculum, biology, Chemistry, 010401 analytical chemistry, 04 agricultural and veterinary sciences, Soxhlet, biology.organism_classification, 040401 food science, 01 natural sciences, Box–Behnken design, ASE, 0104 chemical sciences, chemistry.chemical_compound, 0404 agricultural biotechnology, Accelerated solvent extraction, Foeniculum vulgare Miller, Box-Behnken design, Agronomy and Crop Science
Abstract

Fennel (Foeniculum vulgare Miller) is an aromatic plant used, among other applications, in the production of traditional herbal liqueurs. In this study, essential oils from fennel were extracted applying two techniques, Soxhlet and Accelerated Solvent Extraction (ASE). The extracts obtained were characterized by CG-MS. Taking into account that estragole is the major constituent of fennel and due to recent studies pointed out its possible carcinogenic properties; this compound was also quantified by CG-FID. The quantification method showed good linearity (r2 = 0.998) and precision (RSD < 5%) with low values of detection (LOD) and quantification (LOQ) limits. A Box-Behnken design was used to correlate three independent variables (temperature, contact time sample-solvent and number of cycles) with the amount of estragole extracted. Meanwhile, the response surface methodology was applied to optimize the extraction of estragole by ASE. The optimal conditions were 125 ºC, 7 min and 3 cycles. On the other hand, the Soxhlet technique was studied step-by-step. Two variables were optimized: time (4 and 8 hours) and solvents, according to their polarity. Methanol and 4 hours of extraction showed the best results both qualitatively and quantitatively. Soxhlet technique provides higher performance of extraction and greater amounts of compounds extracted compared to ASE, but similar concentration of estragole. The shorter time of extraction and the lower amount of solvent used justify the ASE technique choice to characterize fennel essential oils., We are grateful for the financial support of this work to the Spanish Ministry of Science and Innovation (project CTQ2011-28967) which has partial financial support from the FEDER funds of the European Union. Jose Manuel Salgado is grateful for Postdoctoral fellowship (EX-2010-0402) of Education Ministry of Spanish Government.

Published
2014

27. 211. Cardiogene profile v2 en aneurisma de aorta torácica familiar. estudio genético y prevención

Author

L. Pérez-Carbonero, C. Buades, P. Fernández, C. Collado, A. Romera, J.C. Triviño, J.M. Rosa-Rosa, V. Felipe, S. Zúñiga-Trejos, M. Gil, V. Fernández-Pedrosa, D. Cantalapiedra, R. Miñambres, M. Lázaro, S. Santillán, and Raquel Rodríguez de Pablos

Subjects
business.industry, lcsh:R, lcsh:Surgery, Medicine, lcsh:Medicine, Surgery, lcsh:RD1-811, Cardiology and Cardiovascular Medicine, business, Humanities
Abstract

Objetivo Detectar mutaciones en 13 genes que producen aneurisma de aorta toracica familiar (F-TAAD) a traves de secuenciacion masiva de genes preseleccionados, para prevenir su ruptura y disminuir mortalidad. Material y metodos Se ha actualizado un panel de resecuenciacion masiva de 90 genes asociados a enfermedades heterogeneas cardiacas que producen muerte subita. Dentro de este grupo, se han incluido 13 genes que originan F-TAAD: ACTA2, COL3A1, EFEMP2, FBLN5, FBN1, FBN2, MYH11, MYLK, NOTCH1, SLC2A10, SMAD3, TGFBR1 y TGFBR2. El diseno incluye todos los exones descritos de los 13 genes de interes asi como las zonas de splicing y regiones 5’ y 3’ UTR. Se realizo en la unidad de bioinformatica y abarca un total de 0,921840 Mb. Estas regiones se han secuenciado en dos lineas celulares HapMap, NA12183 y NA12892, dentro del proceso de validacion del panel. La secuenciacion de las zonas seleccionadas se llevo a cabo mediante el sistema de enriquecimiento SureSelect (Agilent), empleando el diseno personalizado y la plataforma de secuenciacion masiva SOLiD 5500xl. La identificacion de variantes se realizo empleando la herramienta SG-VarHunter. Los resultados obtenidos se confirmaron mediante secuenciacion Sanger. Resultados y conclusiones Se presentan los resultados obtenidos con secuenciacion de nueva generacion, demostrando su alto nivel de eficiencia. El sistema de secuenciacion dirigida permite el analisis masivo de genes asociados a enfermedades heterogeneas. Supone un importante ahorro economico y de tiempo de estudio y mejora ostensiblemente el asesoramiento genetico y la prevencion en las familias a riesgo.

Published
2012

28. Turnera diffusa extract attenuates profibrotic, extracellular matrix and mitochondrial markers in activated human hepatic stellate cells (HSC)

Author

Diana Raquel Rodríguez-Rodríguez, Sonia Amelia Lozano-Sepulveda, Cecilia Delgado-Montemayor, Noemí Waksman, Paula Cordero-Perez, and Ana María Rivas-Estilla

Subjects
Natural products, Hepatic stellate cells (HSC), Liver, Fibrosis, Turnera diffusa, Specialties of internal medicine, RC581-951
Abstract

Introduction and objectives: Hepatic fibrosis is characterized by the accumulation of extracellular matrix which includes the accumulation of α-smooth muscle actin (α-SMA), collagen type I (COL1α1), as well as remodeling induced by metalloproteinases and tissue inhibitor of metalloproteinase (TIMPs), where hepatic stellate cells (HSCs) play a central role. In addition, the transcription factor SNAI1 (which participates in epithelial-mesenchymal transition, EMT) and mitofusin 2 (MFN2, a mitochondrial marker) plays an important role in chronic liver disease. Turnera diffusa (TD), a Mexican endemic plant, has been shown to possess antioxidant and hepatoprotective activity in vitro. We treated human HSC (LX2 cells) with a methanolic extract of Turnera diffusa (METD) to evaluate the mechanism involved in its hepatoprotective effect measured as fibrosis modulation, EMT, and mitochondrial markers. Materials and methods: HSC LX-2 cells were treated with METD (100 and 200 ng/mL) alone or combined with TGF-β (10 ng/mL) at different time points (24, 48, and 72 h). α-SMA, COL1α1, MMP2, TIMP1, SNAI1, and MFN2 mRNAs and protein levels were determined by real-time quantitative PCR and Western Blot analysis. Results: We found that METD decreases COL1α1-mRNA, α-SMA, and TIMP1 protein expression in LX2 cells treated with and TGF-β. This treatment also decreases MFN2 and TIMP1 protein expression and induces overexpression of MMP2-mRNA. Conclusions: Our results suggest that a methanolic extract of Turnera diffusa is associated with an antifibrotic effect by decreasing profibrotic and mitochondrial markers together with the possible induction of apoptosis through SNAI1 expression in activated HSC cells.

Published
2021
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