Leveraging 3D chemical similarity, target and phenotypic data in the identification of drug-protein and drug-adverse effect associations

Additional file 5: Figure S4. Number of side effects and targets for each drug in the target-phenotype model

Evolución del concepto de biodiversidad a través de una secuencia de actividades de ordenación del territorio en un contexto local

Se analiza como evoluciona el concepto de biodiversidad de un grupo de estudiantes después de realizar una secuencia de actividades en un entorno local sobre un problema de ordenación de un territorio. Se trata de dar la oportunidad de que los estudiantes se impliquen en tareas dondese activen conceptos y emergen valores vinculados al concepto de biodiversidad que se han de tener en cuenta en la gestión de espacios. Se analizan las definiciones del concepto de biodiversidad antes y después de la secuencia de actividades. Las respuestas se categorizan en función de la inclusión o no de los diferentes tipos de biodiversidad (especie, ecosistemas y genética) y se establecen diferentes niveles de complejidad. Los resultados indican que las actividades facilitan introducir al menos un segundo nivel de biodiversidad, principalmente el referido a la variedad de ecosistemas

Relationship between Problematic Smartphone Use, Sleep Quality and Bedtime Procrastination: A Mediation Analysis

The purpose of this investigation was to study the relationship between sleep quality, problematic smartphone use (PSU) and bedtime procrastination, as well as to assess gender and age differences. A total of 313 participants, aged 18-60 (M = 30 ± 10.1; 53.2% males), completed an online survey between February and May 2023 in Spain. The Pittsburgh Sleep Quality Index, Smartphone Addiction Scale-Short Version and Bedtime Procrastination Scale were used to measure sleep quality, PSU and bedtime procrastination, respectively. Additionally, smartphone use habits were evaluated through self-report questions. Pearson correlations, independent samples t-tests, one-way ANOVA, Bonferroni's post hoc tests and mediation analysis were conducted. Correlation analysis showed positive associations between the three main variables. Independent sample t-tests indicated females were more prone to PSU along with higher overall smartphone use. Post hoc analysis of one-way ANOVA exposed age differences between young adults (18-25 years old), adults (26-44 years old) and middle-aged adults (45-60 years old) in PSU and bedtime procrastination. Finally, mediation analysis revealed that PSU had indirect effects on sleep quality through bedtime procrastination, but no direct effects on sleep quality. Therefore, PSU, and especially bedtime procrastination, should be considered as targets in future campaigns or intervention programs to improve sleep quality among the young Spanish population

3D Pharmacophoric Similarity improves Multi Adverse Drug Event Identification in Pharmacovigilance

Adverse drugs events (ADEs) detection constitutes a considerable concern in patient safety and public health care. For this reason, it is important to develop methods that improve ADE signal detection in pharmacovigilance databases. Our objective is to apply 3D pharmacophoric similarity models to enhance ADE recognition in Offsides, a pharmacovigilance resource with drug-ADE associations extracted from the FDA Adverse Event Reporting System (FAERS). We developed a multi-ADE predictor implementing 3D drug similarity based on a pharmacophoric approach, with an ADE reference standard extracted from the SIDER database. The results showed that the application of our 3D multi-type ADE predictor to the pharmacovigilance data in Offsides improved ADE identification and generated enriched sets of drug-ADE signals. The global ROC curve for the Offsides ADE candidates ranked with the 3D similarity score showed an area of 0.7. The 3D predictor also allows the identification of the most similar drug that causes the ADE under study, which could provide hypotheses about mechanisms of action and ADE etiology. Our method is useful in drug development, screening potential adverse effects in experimental drugs, and in drug safety, applicable to the evaluation of ADE signals selected through pharmacovigilance data mining

3D Pharmacophoric Similarity improves Multi Adverse Drug Event Identification in Pharmacovigilance

Adverse drugs events (ADEs) detection constitutes a considerable concern in patient safety and public health care. For this reason, it is important to develop methods that improve ADE signal detection in pharmacovigilance databases. Our objective is to apply 3D pharmacophoric similarity models to enhance ADE recognition in Offsides, a pharmacovigilance resource with drug-ADE associations extracted from the FDA Adverse Event Reporting System (FAERS). We developed a multi-ADE predictor implementing 3D drug similarity based on a pharmacophoric approach, with an ADE reference standard extracted from the SIDER database. The results showed that the application of our 3D multi-type ADE predictor to the pharmacovigilance data in Offsides improved ADE identification and generated enriched sets of drug-ADE signals. The global ROC curve for the Offsides ADE candidates ranked with the 3D similarity score showed an area of 0.7. The 3D predictor also allows the identification of the most similar drug that causes the ADE under study, which could provide hypotheses about mechanisms of action and ADE etiology. Our method is useful in drug development, screening potential adverse effects in experimental drugs, and in drug safety, applicable to the evaluation of ADE signals selected through pharmacovigilance data mining

Zinc(II) coordination polymers with pseudopeptidic ligands

Two new phenyl-bridged pseudopeptidic ligands have been prepared and structurally characterised. The nature of the ligands’ substituents play an important role in the nature of the solid state structure yielding either hydrogen bonded linked sheets of molecules or infinite hydrogen bonded networks. Both these ligands were reacted with a range of zinc(II) salts with the aim of synthesising coordination polymers and networks and exploring the role that anions could play in determining the final structure. The crystal structures of four of these systems (with ZnSO4 and ZnBr2) were determined; in one case, a 3D coordination network was obtained where zinc–ligand coordination bonds generated the 3D arrangements. Three other 3D networks were obtained by anion-mediated hydrogen bonding of coordination 1D chains or 2D sheets. These four very different structures highlight the important role played by the ligands’ substituents and the counteranions present in the system

Identifying the sustainability route of asparagus co-product extraction: from waste to bioactive compounds

Rutin is a flavonol glycoside that is found in greater proportion in asparagus stalks. Considering the possibility of valorization of solid waste from the food industry, this research aims to evaluate and compare the environmental profile of the different schemes of rutin asparagus extraction. Specifically, Soxhlet, pressurized liquid and supercritical fluid extractions, all of them using ethanol as the extracting agent. The environmental analysis is conducted according to the Life Cycle Assessment methodology under a mass and economic allocation. The results, under economic allocation, show that the scenario based on pressurized liquid extraction have the best environmental profile. However, when mass allocation is considered, the pressurized liquid-based scenario is the worst choice. Consequently, the choice of the solvents will influence the Soxhlet extraction performance. In this regard, ethanol, methanol and ethyl acetate are selected. The solvent comparison identifies ethyl acetate as the extraction agent with the worst environmental profileThis research has been partially supported by the SENSE project granted by FEDER/Spanish Ministry of Science, Innovation and Universities, Spanish National Research Agency (CTQ2016-75136-P) and by the project Enhancing diversity in Mediterranean cereal farming systems (CerealMed) funded by PRIMA Programme and FEDER/Ministry of Science and Innovation – Spanish National Research Agency (PCI2020-111978). B. Santiago thanks to the Spanish Ministry of Science, Innovation and Universities for financial support (Grant reference BES-2017-081715). Dr. S. González-Garcia would like to express her gratitude to the Spanish Ministry of Economy and Competitiveness for financial support (Grant reference RYC-2014-14984). The authors belong to the Galician Competitive Research Group GRC 2013-032 and to CRETUS Strategic Partnership (AGRUP2015/02). All these programmes are co-funded by Xunta de Galicia and FEDER (EU)S

Environmental comparison of banana waste valorisation strategies under a biorefinery approach

Banana wastes can be valorised in bioethanol due to its high content in cellulose (more than 30% of total on a dry basis) and hemicelluloses (25% of total). Large amount of these wastes is generated during the banana cultivation and harvesting stage. This study proposes the use of, beside conventional acid sulphuric, different organic acids (tartaric, oxalic and citric) during acid pretreatment step, to suppress the unwanted compounds formation and improve bioethanol production. Instead, bioethanol production generates a solid waste flow that is managed in an anaerobic digestion plant, obtaining biogas, to be converted into energy, and digestate, considered as a potential biofertiliser. Life cycle assessment methodology is used to analyse the environmental profiles of four valorisation scenarios to produce bioethanol from banana peel waste. According to the results, reported per kilogram of bioethanol, the citric acid-based scenario has the worst environmental profile due to the background processes involved in the acid production (around 55% for most impact categories). Conversely, the oxalic acid-based scenario has the best environmental profile, with a decrease of around 20% and 35%, depending on the impact category, compared to the citric acid scenario. The energy requirements production (mostly thermal energy) is the main hotspot in numerous subsystems regardless of the scenario (ranging from 30% to 50% depending on the impact category). Therefore, the use of renewable energy sources to satisfy energy requirements combined with an energy optimisation of the valorisation strategies through the reuse of some internal steams, is proposed as improvement activitiesThis research has been partially supported by the SENSE project granted by FEDER/Spanish Ministry of Science, Innovation and Universities, Spanish National Research Agency (CTQ2016-75136-P) and by the project Enhancing diversity in Mediterranean cereal farming systems (CerealMed) funded by PRIMA Programme and FEDER/Ministry of Science and Innovation – Spanish National Research Agency (PCI2020-111978). B. Santiago thanks to the Spanish Ministry of Science, Innovation and Universities for financial support (Grant reference BES-2017-081715). The authors belong to the Galician Competitive Research Group GRC 2013-032 and to CRETUS Strategic Partnership (AGRUP2015/02). All these programmes are co-funded by Xunta de Galicia and FEDER (EU)S