Articles publicats en revistes (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)

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A Thermosensitive Gel Containing Biodegradable Nanoparticles Carrying Calcium Hydroxide as Antibacterial Intracanal Therapy
(John Wiley & Sons, 2025-12-01) Duran-Sindreu, Fernando; Roig-Soriano, Xavier; Delgado, Luís María; Elmsmari, Firas; Teulé Trull, Míriam; Espina García, Marta; Esteruelas Navarro, Gerard; García López, María Luisa; González Sánchez, Jose Antonio; Sánchez-López, E. (Elena)
Aim: To characterise and evaluate mucoadhesive strength and antibacterial properties of a nanotechnological formulation forendodontic disinfection based on biodegradable nanoparticles dispersed in a thermosensitive gel containing calcium hydroxide(Ca(OH) 2 -NPs-gel).Methodology: Morphology of Ca(OH) 2 -NPs-gel was studied using transmission electron microscopy. Moreover, Ca(OH) 2 -NPs-gel was sterilised using gamma irradiation (25 kGy), and the stability after the sterilisation process was studied by measuringCa(OH) 2 -NPs-gel average size, polydispersity index, zeta potential and encapsulation efficiency. To assess the ex vivo mucoad-hesive strength, extracted single-rooted human teeth were used to measure the force necessary to separate the formulationfrom the teeth. In addition, the short-time stability of Ca(OH) 2 -NPs-gel was evaluated monthly, analysing entrapment efficacy,backscattering and transmittance of Ca(OH) 2 -NPs-gel stored at different temperatures (4°C, 25°C and 37°C). Furthermore, theantibacterial analysis of Ca(OH) 2 -NPs-gel was performed against Enterococcus faecalis inoculated in extracted human single-root teeth and evaluated by confocal and scanning electron microscopy. Finally, the metabolic activity of bacteria was studiedthrough a resazurin assay to evaluate bacterial survival after treatment.Results: Ca(OH) 2 -NPs-gel owned a round shape and a smooth surface without particle aggregation. Sterilisation did not inducean alteration in Ca(OH) 2 -NPs-gel physicochemical properties and Ca(OH) 2 -NPs-gel presented a high adhesion strength. In addi-tion, 4°C was the best temperature to store Ca(OH) 2 -NPs-gel. Regarding the antibacterial therapeutic efficacy, Ca(OH) 2 -NPs-gelpossesses suitable antibacterial properties, indicating that it efficiently reduces bacterial biofilms.Conclusion: Calcium hydroxide-loaded PLGA nanoparticles dispersed in a thermosensitive gel have been developed, optimisedand characterised, obtaining excellent antibacterial properties and achieving bacterial disinfection levels similar to those ofcommercial formulations.
Unraveling Charge-Transfer States and Their Ultrafast Dynamics in Artificial Light-Harvesting Complexes
(American Chemical Society, 2026-01-11) Teixeira Alves Duarte, Luís Gustavo; Lamas, Iker; Bäuerle, Dominik; Shareef, Saeed; Cunha, Renato D.; Curutchet Barat, Carles E.; Curti, Mariano; Romero, Elisabet
Photosynthesis relies on highly organized pigment–protein complexes in order to store sunlight energy as biochemical energy. These complexes capture light with remarkable efficiency and are responsible for ultrafast charge separation within a finely tuned energy landscape provided by the protein environments, producing one of nature’s most sophisticated energy conversion systems. Inspired by nature, de novo designed proteins have been proven to be versatile platforms to emulate the function of natural light-harvesting complexes and reaction centers. With Stark and ultrafast transient absorption spectroscopies, we explored the exciton and charge-transfer (CT) mixing, as well as the excited-state dynamics, of a chlorophyll a analogue (Zn-pheophorbide a) in dimers formed within 4-α-helix bundles whose design was previously guided by molecular dynamics simulations. Due to dimerization, we observe an increase in the CT character of the excitonically coupled dimers’ excited state in comparison to monomeric ZnP. Furthermore, additional nonradiative relaxation pathways, together with the formation of transient species absent in monomeric systems, were observed for the dimers. We demonstrate that de novo designed proteins can replicate key features of photosynthetic energy conversion, serving as tunable scaffolds for optimizing light-harvesting processes. Ultimately, these systems have promising applications including photovoltaic cells and biomedical treatments based on sustainable materials.
Uso fuera de indicación de la combinación a dosis fija de tramadol/dexketoprofeno en atención primaria de salud: ¿Basado en la evidencia científica o motivo de preocupación?
(Fundación Pharmaceutical Care, 2022) Viñas Bastart, Montserrat; Oms, Míriam; Pedraza-Gutiérrez, Àfrica; Lizano Díez, Irene; Mariño Hernández, Eduardo L.; Modamio Charles, Pilar
La utilización de la combinación a dosis fija de tramadol/dexketoprofeno en España y en otros países ha aumentado de forma considerable. La indicación terapéutica autorizada de este medicamento es el tratamiento sintomático a corto plazo del dolor agudo de moderado a intenso en pacientes adultos. El objetivo de este estudio fue describir el patrón de uso de tramadol/dexketoprofeno en el ámbito de la atención primaria de salud.
Método: Se realizó un estudio transversal, descriptivo y multicéntrico. La población de estudio incluyó a todos los pacientes de una Dirección de Atención Primaria (53 equipos de Atención Primaria) que tenían activa la prescripción de tramadol/dexketoprofeno el 28 de marzo de 2018. La población diana fueron aquellos pacientes a los que se les prescribió tramadol/dexketoprofeno durante más de 20 días.
Resultados: Un total de 176 pacientes tenía activa la prescripción de tramadol/dexketoprofeno. Todos los pacientes (100%) tuvieron una duración del tratamiento superior a 5 días y el 72,7% (N=128) superior a 20 días. La duración media del tratamiento fue de 14±160,9 días en pacientes que tenían menos de 20 días de tratamiento y de 224±160,8 días en pacientes que tenían más de 20 días de tratamiento. El 35,1% de los pacientes estaban tratados con más de 2 medicamentos para aliviar el dolor de forma concomitante con tramadol/dexketoprofeno. El médico de atención primaria inició un 65,6% de las prescripciones.
Conclusiones: La combinación a dosis fija de tramadol/dexketoprofeno se utilizó con frecuencia fuera de indicación, de acuerdo con la ficha técnica y la evidencia científica disponible. Este estudio alerta sobre los riesgos potenciales asociados a la utilización de este medicamento en la práctica clínica, como son la falta de efectividad y/o la aparición de efectos adversos.
A study protocol for an experimental study for a pharmaceutical care programme to improve chronic complex disease management: PCAF programme
(Open Access Text, 2021) Torres-Novellas, Berta; Guayta, Rafael (Guayta Escolies); Rius, Pilar; Castellà, Amparo; Gascón Lecha, M. Pilar; Modamio Charles, Pilar; Mariño Hernández, Eduardo L.
The prevalence of elderly patients with chronic illnesses, associated polypharmacy and a high risk of functional and cognitive impairment has increased in recent
years. The care of Complex Chronic Patients (CCP) therefore represents a challenge for health systems in developed countries around the world. This paper presents
a study protocol that will explore the effects of an intervention within a pharmaceutical care programme (PCAF) on optimising CCP care and on the suitability of
the organisational methods proposed for the PCAF programme.
This is a multicentre experimental study. The setting will be primary health care and community pharmacies in the so-called ‘autonomous community’ of Catalonia
in Spain. The participants will be CPP attended to Primary Healthcare Centres with the CCP code in their electronic medical record. The included CCP will be
distributed in two strata depending on whether they will be considered likely to receive the arranged medicinal treatment as Monitored Dosage System according
to benefits based on criteria or not. They will then be assigned by random stratified sampling at a ratio of 1:1 to the control or intervention groups. A sample size of
860 patients is estimated. Patients will undergo 12 months follow-up. The primary outcome of this study will be the medication adherence measured by the Morisky
Green Test and the billing/prescription ratio.
El sodio como excipiente de medicamentos y su potencial relación con la elevación de la presión arterial
(Organización de farmacéuticos Ibero-Latinoamericanos. OFIL, 2022) Lizano Díez, Irene; Bendahan, G.; Rodriguez, E.; Fernández Lastra, Cecilia; Mariño Hernández, Eduardo L.; Modamio Charles, Pilar
Objetivos: Conocer la composición cuantitativa de sodio en las formas farmacéuticas efervescentes y en soluciones de analgésicos, suplementos de calcio y mucolíticos utilizadas crónicamente; evaluar en qué proporción se tiene en cuenta el potencial riesgo a la hora de prescribir estos medicamentos a pacientes hipertensos y analizar si la toma de estas formas farmacéuticas por la población hipertensa se acompañaba de una descompensación de los valores de presión arterial (PA). Métodos: Se calculó el porcentaje de hipertensos tratados con paracetamol, calcio y acetilcisteína efervescentes (bicarbonato y carbonato sódico) en 10 Centros de Atención Primaria. Se realizó un estudio de cohortes retrospectivo con grupo control (ajustado por edad y género) en uno de los centros; seguimiento de un año. Las variables estudiadas fueron: PA sistólica (PAS) y diastólica (PAD) pre-post inicio del tratamiento con las formas farmacéuticas efervescentes, considerando clínicamente relevantes incrementos >5 mmHg; intensificación del tratamiento antihipertensivo. Resultados: Un 7,7% (rango: 5,4%-9,9%) de pacientes hipertensos se trataron con los medicamentos efervescentes estudiados. El porcentaje de hipertensos que mostraron un aumento de PAS relevante fue significativamente superior en el grupo tratado con medicamentos efervescentes en comparación al del grupo control: 35,9% (IC 95% 27,2%44,6%) vs. 18,8% (IC 95% 12,7%-24,8%) y también respecto a la intensificación del tratamiento antihipertensivo, 46,6% (IC 95% 37,5%-55,6%) vs. 30% (IC 95% 22,9%37,1%). Conclusiones: La sensibilización al potencial efecto adverso es muy variable. Los medicamentos efervescentes que incluyen carbonato-bicarbonato de sodio pueden incrementar la PA. El uso de las formas farmacéuticas efervescentes, especialmente en pacientes de riesgo, debe evitarse.<
Influencia de la COVID-19 en la tasa de vacunación antigripal
(Organización de farmacéuticos Ibero-Latinoamericanos. OFIL, 2023) Romero Quiroz, C. M.; Fernández-Cañabate, Eva; Figueiredo Escribá, Carlos de; Miserachs Aranda, Nuria; Modamio Charles, Pilar; Fernández Lastra, Cecilia; Mariño Hernández, Eduardo L.
Introducción: En la temporada 2020-2021 se realizaron campañas mayores de vacunación antigripal, primordialmente en pacientes inmunocomprometidos y sus convivientes. Objetivos: Principal: determinar el impacto de la pandemia COVID-19 en la tasa de vacunación antigripal en la temporada 2020-2021 en pacientes con patologías con carácter inmunosupresor, pacientes pertenecientes a grupos de riesgo y las personas convivientes. Secundarios: porcentaje de vacunas administradas, incidencia de infección del virus de la gripe y la influencia del Servicio de Farmacia sobre la decisión de los pacientes a vacunarse. Metodología: Estudio observacional, prospectivo, de ocho meses de duración, realizado en un hospital comarcal de 125 camas, en pacientes con patologías con carácter inmunosupresor y pacientes que solicitaban la vacunación y estaban incluidos en los grupos de riesgo. Resultados: En la campaña de vacunación 2020-2021 hubo un aumento de pacientes vacunados en un 44,1% (89) con respecto a la vacunación 2019-2020. En el 2019-2020 el 5,3% (6/113) presentaron cuadro de gripe y de los que no recibieron la vacuna el 7,9% (7/89). En la campaña 20202021 ningún paciente presentó cuadro de gripe, el 56,4% (114/202) de los pacientes refirieron que fueron influenciados por el servicio de farmacia para vacunarse. Conclusiones: La pandemia por COVID-19 aumentó las tasas de vacunación antigripal en la temporada 2020-2021 ayudando a disminuir la mortalidad en pacientes que sufrieron la enfermedad por la COVID-19. El Servicio de Farmacia influyó positivamente en la tasa de vacunación.
Assessment of the quality of patient information sheets and informed consent forms for clinical trials at a hospital neurology service
(Wiley, 2020-07-20) Jaramillo Velez, A. G.; Aguas Compaired, M. (Margarita); Granados Plaza, M.; Mariño Hernández, Eduardo L.; Modamio Charles, Pilar
Background and purpose: Clinical trials (CTs) aimed at vulnerable groups, such as patients with mental disorders, create ethical complexity. The patient information sheet (PIS) should provide all of the information about the CT that is relevant to the subject's decision to participate. After being informed, the subject will decide freely whether to take part in the CT and will read and sign the informed consent form (ICF). The objective was to assess the quality of PISs/ICFs from a hospital neurology service. The assessment was made using validated and reliable checklists of the information included in the PISs/ICFs of CTs with medicinal products.
Methods: The study comprised analyses of compliance with the checklists of 21 PISs and ICFs reviewed/approved during 2016-2017 by a medicinal research ethics committee.
Results: All PISs/ICFs were from multicenter CTs sponsored by pharmaceutical companies in different therapeutic areas, mainly Parkinson's (52.4%) and Alzheimer's (38.1%) diseases. The PISs from the neurology service demonstrated good compliance (≥80%) with the checklist, whereas ICFs should be improved. Sponsors omitted some relevant information, such as the study title or that the participant be informed of any information arising from the research that may be relevant to the subject's health, although this information may be in the PIS.
Conclusions: The PISs/ICFs of CTs of medicinal products that are currently used need improvement. PISs and ICFs should be separate documents for each CT. In particular, the PISs/ICFs should consider the criteria related to the decision of participants, protect their rights and ensure that the information received is complete.
Diseño y validación de 2 instrumentos para analizar y evaluar la calidad formal en el proceso de consentimiento informado de ensayos clínicos con medicamentos
(Sociedad Española de Farmacia Hospitalaria, 2023) Jaramillo Velez, A. G.; Aguas Compaired, M. (Margarita); Granados Plaza, M.; Mariño Hernández, Eduardo L.; Modamio Charles, Pilar
Objetivo: la actividad de los promotores y Comitésde ÉticadelaInvestigación con medicamentos haaumentado enlosúltimosaños.Elobjetivofuediseñaryvalidar2instrumentosparaanalizaryevaluarlacalidadformal dela hoja de información al participante y el formulario de consentimiento informado de ensayos clínicos con medicamentos, acorde con la legislación. Método: diseño (Buenas Prácticas Clínicas y normativas europea y española); validación (método Delphi y consenso de expertos: concordancia ≥ 80%); fiabilidad (método inter-observadores, índice Kappa). 40 hojas de información al participante/consentimientos informados evaluados. Resultados: se obtuvo muy buena concordancia en ambos instrumentos (k ≥ 0,81, p b 0,001). Las versiones definitivas estaban formadas por: checklist-hoja de información al participante: 5 secciones, 16 ítems y 46 subítems; checklist-consentimiento informado: 11 ítems. Conclusiones: los instrumentos desarrollados son válidos, fiables y facilitan el análisis, la evaluación y la toma de decisión sobre las hojas de información al participante/consentimientos informados de ensayos clínicos con medicamentos.
Gluten in pharmaceutical products: a scoping review
(2021) Lizano Díez, Irene; Mariño Hernández, Eduardo L.; Modamio Charles, Pilar
Celiac disease (CD) is one of the most common gluten-related disorders. Although the only effective treatment is a strict gluten-free diet, doubts remain as to whether healthcare professionals take this restriction into consideration when prescribing and dispensing medicines to susceptible patients. This scoping review aimed to find out the current evidence for initiatives that either describe the gluten content of medicines or intend to raise awareness about the risk of prescribing and dispensing gluten-containing medicines in patients with CD and other gluten-related disorders.

Methods
A scoping review was conducted using three search strategies in PubMed/MEDLINE, TripDatabase and Web of Science in April 2021, following the PRISMA extension for scoping reviews (PRISMA-ScR). References from included articles were also examined. Two researchers screened the articles and results were classified according to their main characteristics and outcomes, which were grouped according to the PCC (Population, Concept and Context) framework. The initiatives described were classified into three targeted processes related to gluten-containing medicines: prescription, dispensation and both prescription and dispensation.

Results
We identified a total of 3146 records. After the elimination of duplicates, 3062 articles remained and ultimately 13 full texts were included in the narrative synthesis. Most studies were conducted in the US, followed by Canada and Australia, which each published one article. Most strategies were focused on increasing health professional’s knowledge of gluten-containing/gluten-free medications (n = 8), which were basically based on database development from manufacturer data. A wide variability between countries on provided information and labelling of gluten-containing medicines was found.

Conclusion
Initiatives regarding the presence of gluten in medicines, including, among others, support for prescribers, the definition of the role of pharmacists, and patients’ adherence problems due to incomplete labelling of the medicines, have been continuously developed and adapted to the different needs of patients. However, information is still scarce, and some aspects have not yet been considered, such as effectiveness for the practical use of solutions to support healthcare professionals.
Pharmaceutical Care Network Europe definition of quality indicators for pharmaceutical care: a systematic literature review and international consensus development
(Springer Verlag, 2024-02-01) Teichert, Martina; Fujita, Kenji; Halvorsen, Kjell H.; Sato, Noriko; Jazbar, Janja; Modamio Charles, Pilar; Waltering, Isabel; De Wulf, Isabelle; Westerlund, Tommy; Chen, Timothy F.
Background Over the past 40 years, the tasks of pharmacists have shifted from logistic services to pharmaceutical care (PhC). Despite the increasing importance of measuring quality of care, there is no general definition of Quality Indicators (QIs) to measure PhC. Recognising this, a working group in a European association of PhC researchers, the Pharmaceutical Care Network Europe (PCNE), was established in 2020. Aim This research aimed to review existing definitions of QIs and develop a definition of QIs for PhC. Method A two-step procedure was applied. Firstly, a systematic literature review was conducted to identify existing QI definitions that were summarised. Secondly, an expert panel, comprised of 17 international experts from 14 countries, participated in two surveys and a discussion using a modified Delphi technique to develop the definition of QIs for PhC. Results A total of 182 QI definitions were identified from 174 articles. Of these, 63 QI definitions (35%) cited one of five references as the source. Sixteen aspects that construct QI definitions were derived from the identified definitions. As a result of the Delphi study, the panel reached an agreement on a one-sentence definition of QIs for PhC: “quality indicators for pharmaceutical care are validated measurement tools to monitor structures, processes or outcomes in the context of care provided by pharmacists”. Conclusion Building upon existing definition of QIs, an international expert panel developed the PCNE definition of QIs for PhC. This definition is intended for universal use amongst researchers and healthcare providers in PhC.
3D printed gummies: personalized drug dosage in a safe and appealing way
(Elsevier B.V., 2020-07-27) Herrada Manchón, Helena; Rodríguez González, David; Fernández, Manuel Alejandro; Suñé Pou, Marc; Pérez Lozano, Pilar; García Montoya, Encarna; Aguilar, Enrique
Obtention of customized dosage forms is one of the main attractions of 3D printing in pharmaceuticals. In this sense, children are one of the groups within the population with a greater need for drug doses adapted to their requirements (age, weight, pathological state¿), but most 3D printed oral dosages are solid forms and, therefore, not suitable for them. This work developed patient-tailored medicinal gummies, an alternative oral dosage form with eye-catching appearance and appropriate organoleptic characteristics. Four inks were formulated, characterised and 3D printed by means of syringe-based extrusion mechanism. Different tests were performed to ensure reproducibility of the process and validate work methodology for dosage unit fabrication applying basic manufacturing standards. Rheological test helped in evaluating inks printability. Visual characterization concluded that drugmies, apart from a high fidelity in the 3D model shape reproduction, had a bright and uniformly coloured appearance and a pleasant aroma, which made them highly appetising and attractive. The printed gummy oral dosages complied comfortably with the mass uniformity assay regardless of the formulated ink used or the 3D model selected for printing. Ranitidine hydrochloride individual contents were determined using uv-vis spectrophotometry, showing successful results both in dose accuracy, uniformity of drug content and dissolution.
Development and Validation of the Hospital Outpatients' Information Needs Questionnaire (HOINQ)
(Dove Medical Press, 2021) Aguas Compaired, M. (Margarita); Andreu March, Mònica; Pons Busom, Montserrat; Mariño Hernández, Eduardo L.; Modamio Charles, Pilar
The main objective was to develop and validate a "Hospital Outpatients' Information Needs Questionnaire" (HOINQ). Secondly, to identify patients' preferred sources of information. Finally, to establish differences depending on the disease, as well as between sociodemographic and clinical variables.
Patients and methods: This is a transversal study based on a questionnaire. All adult hospital outpatients' who collected their medication at the Pharmacy Service were consecutively recruited, regardless of their diagnosis time, treatment or disease. The Spanish version of the internationally validated European Organization for Research and Treatment Cancer Quality of Life Questionnaire (EORTC QLQ-25) aimed at oncology patients was used as the starting point. In order to be applicable on new target population, it was crucial to make several changes and ensure that it complies with the validity, viability and reliability criteria. The questionnaire prepared for validation was then obtained by a literature review (face validity), submitting the EORTC QLQ-25 to an expert committee (content validity), by piloting (viability) and Cronbach's alpha statistical analysis (reliability). Once the questionnaire was completed, Cronbach's alpha of the final study (reliability) and factor analysis (construct validity) were performed. Then, pertinent modifications were applied to obtain the HOINQ.
Results: A total of 153 outpatients filled the questionnaire, which was widely accepted and required 5-10 min to complete. Cronbach's alpha coefficients met criteria >0.7. Three factors were established by factor analysis: aspects about the disease, pharmacological and no-pharmacological treatment and satisfaction and perception of the information received. Participants felt satisfied (41-52%) with the information amount, quality and usefulness, although 1 out of 3 stated wanting to know more about the different information areas. Younger patients (P-value <0.05) and those who had been attending the Pharmacy Service for a longer time span (P-value <0.01) reported receiving more information. On a 0 to 7 scale, medical specialists (mean = 6.28, SD = 1.38) followed by the rest of health care professionals (mean = 4.23-4.63, SD = 2.25-2.29) were selected as the preferred sources of information. HIV patients reported being more informed, while those with rheumatoid arthritis felt less informed (P-value <0.05).
Conclusion: The HOINQ was developed. It is a self-completed questionnaire, composed of three blocks: the 16-item information needs questionnaire, demographic and clinical variables, and patients' preferred sources of information. It is an easy tool to use and replicate, both for patients and professionals.
Person-centred care provided by a multidisciplinary primary care team to improve therapeutic adequacy in polymedicated elderly patients (PCMR): randomised controlled trial protocol
(BMJ Publishing Group, 2022) Rovira, Carol; Modamio Charles, Pilar; Pascual, Joaquim; Armengol, Joan (Armengol Bachero); Ayala, Cristian; Gallego, Joan; Mariño Hernández, Eduardo L.; Ramirez, Anna
Introduction The increase in elderly population has led to an associated increase in multiple pathologies, frailty, polypharmacy, healthcare costs, decreased quality of life and mortality. We designed an intervention based on person- centred care model. This article outlines a study protocol, which aims to explore the effects of the intervention to improve therapeutic adequacy in polymedicated elderly patients. Methods and analysis An open, randomised, multicentre, controlled clinical trial. The study population includes polymedicated (≥8 prescription medications) patients ≥75 years old. In the intervention group, the multidisciplinary team (primary care pharmacist, family doctor and nurse) will meet to carry out multidimensional reviews (frailty, clinical complexity, morbidity and therapeutic adequacy) of the study subjects. If changes are proposed to the treatment plan, a clinical interview will be conducted with the patient to agree on changes in accordance with their preferences. Follow- up visits will be scheduled at 6 and 12 months. In the control group, where the usual clinical practice will be followed, the necessary data will be collected to compare the results. The key variables are the variation in the mean number of incidents (potentially inappropriate prescription) per patient, the number of medications, the number of changes implemented to the treatment plan and the variation in the number of hospital admissions. Ethics and dissemination This study was approved by the Ethics Committee of the IDIAPJGol and by the University of Barcelona’s Bioethics Commission. The results are expected to be published in peer reviewed open- access journals, and as part of a doctoral thesis. Trial registration number NCT04188470. Pre- results.
Off-label drug use in neonates and infants in Spain: A five-year observational study
(John Wiley & Sons, 2022-03) Lizano Díez, Irene; Kargodorian, Joseph; Piñero López, Maria Ángeles; Lastra, Cecilia; Mariño Hernández, Eduardo L.; Modamio Charles, Pilar
Objectives: To provide information about the off-label rate of all drug prescriptions in
neonates and infants up to 1 year in Spain. Also, to analyse the off-label prescription of
medicines under current practice in this age group according to different evidence
sources.
Study design: A five-year (2015–2019) exploratory observational study about off-label
prescription in neonates and infants (0 to 1 year) at primary health care in Spain. All drug
prescriptions in this age group were analysed and classified according to their labelling in
off-label or on-label. The drugs prescribed off-label were subsequently reviewed in
national formularies and other databases to assess its evidence of use beyond what is
recommended in the Summary of Product Characteristics (SmPC).
Results: On average 34.50% of total prescriptions were prescribed off-label
according to the SmPC. 17.93% of total prescriptions in neonates and infants up to
1 year old were not based on clinical evidence from SmPC, Pediamécum, BNF or
DailyMed. In more than 88% of cases, off-label use was related to the posology
section of the SmPC, followed by the therapeutic indications and contraindications
sections, in 35.20% and 24.10% of cases, respectively. Almost 13% of off-label drugs
were over-the-counter. Salbutamol followed by topical tobramycin and colecalciferol
were the drugs most prescribed off-label.
Conclusions: Off-label use of drugs remains as an important public health concern, especially
for neonates and infants up to 1 year, who receive the greatest proportion of offlabel
prescriptions. The evidence-based off-label prescription is a widespread practice
that has shown a stable trend during the 5-year study period providing also a certain
extent of flexibility to paediatricians in some therapeutic decisions.
How Dispersion Interactions at the Excited State Can Tune Photochromism of Embedded Chromophores
(American Chemical Society, 2026-01-14) Guido, Ciro A.; Cupellini, Lorenzo; Mennucci, Benedetta; Curutchet Barat, Carles E.
We present QM/MMPol-cLR³, a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework that includes explicit, state-specific dispersion terms. This method enables a rigorous treatment of dispersion on top of electrostatic and induction effects in ground- and excited-state calculations. Using QM/MMPol-cLR³, we show that dispersion interactions control excited-state solvatochromism through two distinct mechanisms. In azulene, opposite shifts of the L_a and L_b states arise from state-specific dispersion linked to changes in excited-state polarizability. In bacteriochlorophyll a, dispersion instead stems from the interplay between polarizability changes and transition-dipole-driven response, governing the Q_y and Q_x shifts. Finally, application to the LH2 complex reveals pigment-dependent dispersion shifts between the B800 and B850 rings, impacting the excitation-energy transfer. These results establish dispersion as an essential, nonempirical component for predictive excited-state simulations in complex environments.
Extracellular Vesicles from Probiotic and Beneficial Escherichia coli Strains Exert Multifaceted Protective Effects Against Rotavirus Infection in Intestinal Epithelial Cells
(MDPI, 2026-01-18) Cordero, Cecilia; Caballero Roman, Aitor; Martínez-Ruiz, Sergio; Olivo-Martinez, Yenifer; Baldomà Llavinés, Laura; Badía Palacín, Josefa
Rotavirus remains a major cause of severe acute gastroenteritisin infants worldwide. The suboptimal efficacy of current vaccines underscores the needfor alternative microbiome-based interventions, including postbiotics. Extracellularvesicles (EVs) from probiotic and commensal E. coli strains have been shown to mitigatediarrhea and enhance immune responses in a suckling-rat model of rotavirus infection.Here, we investigate the regulatory mechanisms activated by EVs in rotavirus-infectedenterocytes. Methods: Polarized Caco-2 monolayers were used as a model of matureenterocytes. Cells were pre-incubated with EVs from the probiotic E. coli Nissle 1917 (EcN)or the commensal EcoR12 strain before rotavirus infection. Intracellular Ca²⁺concentration, ROS levels, and the expression of immune- and barrier-related genes andproteins were assessed at multiple time points post-infection. Results: EVs from bothstrains exerted broad protective effects against rotavirus-induced cellular dysregulation,with several responses being strain-specific. EVs interfered with viral replication bycounteracting host cellular processes essential for rotavirus propagation. Specifically, EVtreatment significantly reduced rotavirus-induced intracellular Ca²⁺ mobilization, ROSproduction, and COX-2 expression. In addition, both EV types reduced virus-inducedmucin secretion and preserved tight junction organization, thereby limiting viral accessto basolateral coreceptors. Additionally, EVs enhanced innate antiviral defenses viadistinct, strain-dependent pathways: EcN EVs amplified IL-8-mediated responses,whereas EcoR12 EVs preserved the expression of interferon-related signaling genes.Conclusions: EVs from EcN and EcoR12 act through multiple complementarymechanisms to restrict rotavirus replication, spread, and immune evasion. These findingssupport their potential as effective postbiotic candidates for preventing or treatingrotavirus infection.
Characterization of Ligand Binding in Human Serum Albumin from Atomistic Energy Transfer Simulations
(Wiley-VCH, 2025-12-01) Ergün, Özge; Bertran Mostazo, Andrea; Cubero Jordà, Elena; Galdeano Cantador, Carlos; Curutchet Barat, Carles E.
Förster resonance energy transfer (FRET) is a key biophysical method for probing nanometer‑scale distances in biomolecular systems, but its direct application to protein–ligand complexes suffers from substantial biases due to restricted chromophore orientations and the limited validity of the point‑dipole approximation. This study introduces a protocol for identifying binding sites and characterizing ligand coordination modes in situ by combining fluorescence spectroscopy with efficient atomistic simulations based on the TrESP‑MMPol model. The protocol integrates electrostatic potential‑fitted transition charges with a polarizable classical environment, thereby overcoming the orientation and dielectric-screening assumptions inherent to Förster theory. The protocol has been applied to human serum albumin (HSA) and a library of fluorescent small molecules, including known binders of the HSA, accurately reproducing the binding sites of naproxen, carprofen, and indomethacin, and revealing novel binding scenarios for other molecules. The results show that direct comparison of experimental FRET data with atomistically simulated observables enables discrimination of plausible binding models – including the site and binding mode – and avoids systematic errors in distance estimation. The protocol is particularly attractive to examine targets with a single tryptophan, and can also be extended to other targets of interest in drug discovery via site-labelling with unnatural amino acids.
The (Anti)aromatic Properties of Cyclo[n]Carbons: Myth or Reality?
(Wiley, 2025-12-05) Stasyuk, O. A.; George, G.; Curutchet Barat, Carles E.; Plasser, F.; Stasyuk, A. J.
Recent advances in on-surface chemistry have enabled the synthesis and structural characterization of even-numbered cyclo[n]carbons, traditionally classified as either doubly aromatic (n = 4k + 2) or doubly antiaromatic (n = 4k) based on their in-plane and out-of-plane π-electron circuits. However, recent studies have increasingly questioned this classification, suggesting instead that these molecules are more accurately described as non-aromatic. In this work, we computationally examine the electron affinities and (anti)aromatic character of cyclo[n]carbons with n = 16–30 using energetic, structural, and electronic aromaticity descriptors. Adiabatic electron affinity (AEA) analysis reveals a high degree of uniformity across the series of both nominally aromatic and antiaromatic members. Aromatic stabilization energy (ASE) values, derived from homodesmotic and disproportionation reactions, indicate slight destabilization only for C₁₆ and C₂₀, and low stabilization for the remaining systems. In particular, ASE is less than 2 kcal/mol for cyclo[n]carbons with n ≥ 24. This suggests that neither aromatic nor antiaromatic character significantly contributes to the thermodynamic stability of larger cyclocarbons. EDDB analysis further supports this conclusion, with only about 22%–27% of π-electrons participating in delocalization. While delocalization is slightly greater in cyclo[n]carbons with n = 4k + 2, the difference diminishes with increasing size. Upon two-electron reduction to the dianionic state, all cyclo[n]carbons exhibit bond length equalization and increased delocalization. These results suggest that only small cyclo[n]carbons (n < 24) can be classified as weakly (anti)aromatic, while larger cyclo[n]carbons (n ≥ 24) are more appropriately classified as non-aromatic systems. The aromaticity of all considered cyclocarbons becomes more pronounced in corresponding dianionic forms due to cooperative structural and electronic effects. Thus, this work provides a unified framework for interpreting and predicting the electronic behavior of cyclocarbons.
Mechanical Strain-Controlled Aromaticity in Cyclo[n]Carbons
(Wiley-VCH, 2025-08-13) Stasyuk, O. A.; Curutchet Barat, Carles E.; Stasyuk, A. J.
Cyclocarbons have unique electronic and mechanical properties, but their extreme reactivity makes experimental studies and practical applications highly challenging. In this work, we use molecular modeling to investigate how mechanical strain, including uniaxial tension and radial contraction/expansion, affects the aromaticity of C₁₆ and C₁₈cyclocarbons. Aromaticity was evaluated using magnetic (NICS, GIMIC) and electronic (π-EDDB, AV1245) indices to provide a comprehensive assessment. Our results show that uniaxial tension slightly reduces the (anti)aromaticity of both cyclocarbons, with C₁₆becoming less antiaromatic and C₁₈ less aromatic. Radial expansion leads to almost complete loss of aromaticity, regardless of the initial electronic nature of the cyclocarbon. In turn, radial contraction appears to be an effective approach to enhance electronic delocalization in cyclocarbons, with a particularly notable effect for C₁₈. One of the most significant findings is that an 8% radial contraction transforms moderately aromatic C₁₈into a highly aromatic system with fully equalized bond lengths, offering a potential strategy for designing more stable cyclocarbon systems within mechanically strained architectures.
Impact of vehicle occlusivity on skin delivery and activity of a janus kinase inhibitor: comparison of oil-based formulations
(MDPI, 2025-12-18) Sarango Granda, Paulo; Mohammadi-Meyabadi, Roya; Braza Reyes, Antonio J.; Sosa Díaz, Lilian Elisa; Suñer Carbó, J. (Joaquim); Mallandrich Miret, Mireia; Calpena Campmany, Ana Cristina
Evaluar cómo el tipo de vaselina (líquida o sólida) influye en la estabilidad, liberación, permeación cutánea, retención y eficacia antiinflamatoria de formulaciones lipídicas tópicas con baricitinib (BCT), un inhibidor selectivo de JAK1/JAK2 usado en psoriasis.Metodología:Se desarrollaron formulaciones con Labrafac® Lipophile WL 1349 (MCT) y vaselina líquida (LLV) o sólida (LSV) en concentraciones del 30% y 60%. Se evaluaron:Estabilidad físico-química (60 días).Reología y extensibilidad.Liberación in vitro y permeación ex vivo en piel humana.Retención cutánea.Seguridad (HET-CAM, test de tolerancia en voluntarios sanos).Eficacia in vivo en un modelo murino de psoriasis inducida por imiquimod.Resultados principales:Solo las formulaciones con 30% de vaselina fueron estables durante 60 días.LLV (vaselina líquida) mostró comportamiento newtoniano, mayor extensibilidad, liberación sostenida (≈84% a 50 h) y mayor retención cutánea.LSV (vaselina sólida) mostró comportamiento pseudoplástico, menor extensibilidad y liberación más baja (≈47% a 50 h), pero mayor flujo de permeación ex vivo.Ambas formulaciones mejoraron la hidratación del estrato córneo y redujeron la pérdida transepidérmica de agua, sin causar irritación.En el modelo murino, ambas redujeron eritema, engrosamiento epidérmico, edema y alteraciones histológicas, confirmando la eficacia antiinflamatoria local.Conclusiones:El tipo de vaselina determina de forma decisiva la liberación y actividad del baricitinib.LLV favorece la retención epidérmica y una acción local sostenida, ideal para psoriasis localizada.LSV mejora la permeación transcutánea, aunque puede aumentar el riesgo de exposición sistémica.Estos hallazgos subrayan la importancia de la selección del excipiente en el diseño de formulaciones tópicas seguras y efectivas de inhibidores JAK.

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