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Understanding the synthon preferences in molecular ionic cocrystals of trimethoprim─An experimental and computational study
Molecular ionic cocrystals (ICCs) are cocrystals of composition A–BH+HA or A–BH+C with charge-assisted hydrogen bonding between A– and BH+ and with HA, B, and C being organic solids at ambient temperature. In contrast to the numerous works on the rational design of ternary A·B·C cocrystals, the application of synthon preferences and hierarchies in the synthesis of molecular ICCs is not widely reported. The antibiotic trimethoprim (tmp) readily forms molecular salts with carboxylic acid coformers including nonsteroidal anti-inflammatory drugs. The carboxylate anion interacts with the protonated N1H+/C2-NH2 site of Htmp+ leaving the N3/C4-NH2 site as a second binding site for potential ICC formation. In this work, we investigated the synthesis of ternary molecular ICCs of tmp. Solution crystallization experiments led to the single crystal structure of Htmp+dif–·H2fum (dif– = diflunisal anion; H2fum = fumaric acid). Hirshfeld surface analysis, molecular electrostatic potential, and site interaction energy calculations were conducted to understand the hydrogen bonding propensity of the N3/C2-NH2 site in Htmp+X–. Proton transfer from HX to the N1 nitrogen of tmp leads to a decrease in the electrostatic potential of N3 and thus to a reduced hydrogen bond acceptor strength. The data obtained in this study highlight the challenges of developing strategies for the rational synthesis of molecular ICCs of complex molecules.This work was funded by Taighde Éireann - Research Ireland under grant number 12/RC/2275-P2peer-reviewe
Stummadurioù hir, An TPR agus dúshlán an athshealbhaithe teanga don fhoghlaimeoir fhásta
Is í an tsuim mhór i gcultúr na tíre a spreagann foghlaimeoirí fásta le clárú i ranganna Gaeilge timpeall na tíre. Spreagtar foghlaimeoirí fosta a mhothaíonn go láidir faoina bhféiniúlacht Ghaelach agus faoina ndualgas leis an teanga a chaomhnú ar bhealach ar féidir leo (Wright & McGrory, 2005: 191). Is baic mhóra iad san fhoghlaim an t-am a ghlactar agus minicíocht úsáid na teanga, rud a fhágann go dtabharfaí cás an fhoghlaimeora suas aici/aige go luath (COGG, 2020). Fágtar an fhoghlaim ag an chéad ghlúin eile, páistí Gaelscoile is minic, leis an dóchas go mbeidh an Ghaeilge mar theanga theaghlaigh faoi athuair (ESRI, 2017). Is ard é líon na ndaoine in Éirinn a bhfuil toil iontu an teanga a fhoghlaim, 67% sa phoblacht agus 45% sna sé chontae (ESRI, 2015). Cuir i gcás an toil sin a chomhtháthú le modhanna seachadta nuálacha do dhaoine fásta leis an bhearna de dhaoine os cionn 20 bliain d’aois (24.4% le Gaeilge idir 20—85+) nach bhfuil Gaeilge acu a líonadh (CSO, 2023). Is é sin an cur chuige atá sa Bhriotáin. San alt seo, cuirfear cás-staidéar i láthair de scoileanna teanga do dhaoine fásta, go sonrach don Bhriotáinis sa Bhriotáin, chomh maith le húsáid an mhodha teagaisc Total Physical Response —TPR posthāc— iontu le hoideachas níos éifeachtaí a chur ar fáil dírithe ar bhuntáistí na teanga labhartha. Is í aidhm an ailt seo ná argóint a chur chun tosaigh ar son ról féideartha an mhodha seo do theagasc na Gaeilge do dhaoine fásta in Éirinn, cúrsaí 6 mhí agus 9 mí leis an sprioc líofacht labhartha sa teanga a bhaint amach gan baic choitianta na scolaíochta, mar atá sa Bhriotáin le cur le leanúnachas an tseachadta teaghlaigh. Is éard is ciall le TPR ná modh teagaisc ina n-úsáidtear orduithe díreacha agus gníomhartha fisiciúla go príomha, ag díriú ar ionchur go mór seachas ar ionchur/aischur láithreach mar atá i dteagasc iondúil teangacha (Audic, 2025). Baintear úsáid as an teanga labhartha lena nascadh go láidir agus go nádúrtha leis an ghníomh fhisiciúil ar an bhealach chéanna a sealbhaíonn páistí teanga. Míneofar cúrsa oiliúna Briotáinise do dhaoine fásta agus an modh teagaisc TPR nó Total Physical Response, mar a chuireann an tOllamh James Asher síos air, (Asher, 1977) agus na buntáistí agus na dúshláin bhunúsacha faoina theagasc go beacht agus a acmhainneacht fhéideartha don Ghaeilge sa chéad chuid den alt. Lena chois sin, pléifear an t-athshealbhú teanga mar choincheap agus bainfear conclúidí amach as an mhachnamh a rinneadh ar an chomparáid idir dhá chás na dteangacha seo.peer-reviewe
Newspaper framing of food poverty and insecurity on the island of Ireland
Given that news media play key roles in shaping public and policy responses to food poverty and insecurity, this study analysed how newspapers frame these issues across the island of Ireland, comparing coverage between jurisdictions (Republic of Ireland and Northern Ireland) and newspaper types (national versus regional/local). Using LexisNexis and Irish Newspaper Archives, we searched for articles containing ‘food poverty’ or ‘food insecurity’ published between January 2018 and January 2023. We used Entman's framing theory to code articles for problem definitions, causal interpretations, solutions, moral evaluations, and social actors. Analysis of 80 articles from 14 newspapers revealed coverage peaked during school holiday periods (December and Summer), reinforcing episodic attention to ‘holiday hunger’. Although structural causes appeared in 66% of articles—including inadequate income, living costs, and welfare failures—proposed solutions were predominantly charitable (79%) rather than structural (39%), with food banks cited most frequently. National newspapers more frequently discussed structural causes and policy solutions, while regional publications focused on charitable responses. Articles predominantly featured voices from charities (88%) and government officials (50%), while only 10% incorporated voices from those experiencing food poverty and insecurity. This disconnect between acknowledged structural causes and proposed charitable solutions perpetuates normalization of food poverty and insecurity, obscuring state responsibility for ensuring the right to adequate food. Such framing impedes recognition that this issue in wealthy nations results from political choices requiring systemic reform, not charitable intervention.This work was commissioned by Safefood
Mechanotherapy: Modulating immune cell function in tissue regeneration and fibrosis
Mechanotherapy – therapy which uses mechanical forces to produce a remedial or prophylactic effect – has great potential to improve therapeutic outcomes in the fields of regenerative medicine and drug delivery due to its adaptable and tunable nature. In particular, numerous in vivo studies have demonstrated the ability of mechanotherapies to improve functional muscle regeneration and modulate fibrosis. However, the cellular interactions that underlie these tissue level responses are poorly understood. To further harness the potential of mechanotherapies and inform their design and development, a more comprehensive understanding of immune cell responses to mechanical loading is required. Here, we review findings from preclinical investigations of mechanotherapies as both a treatment for muscular injury and as an immunomodulating component of medical implants. We then discuss the mechanosensitive nature of immune cells, emphasizing how mechanical loading and microenvironmental stresses can influence immune signalling pathways in the context of tissue regeneration and fibrosis. Finally, we offer our perspective on the future of the field, including the challenges facing mechanotherapeutic device development and the potential to further broaden the therapeutic targets of mechanotherapies
Immobilized β-galactosidase BgaC from Bifidobacterium adolescentis retains stability and activity during repeated cycles of use
β-Galactosidase enzymes catalyze the hydrolysis of terminal non-reducing β-D-galactose residues in β-galactosides. These enzymes are important in producing lactose-free dairy products, reducing the lactose content of whey in dairy products, and for production of galactooligosaccharides (GOS) as prebiotic additives to infant formula. To use β-galactosidases in industrial settings, enzyme immobilization procedures are used to enhance their activity and stability and to minimize enzyme quantities and cost. In this study, recombinant Bifidobacterium adolescentis β-galactosidase BgaC was immobilized in calcium alginate and gelatin cross-linked with glutaraldehyde. The kinetic parameters and stability properties of immobilized BgaC were characterized in comparison with free soluble enzyme. The KM for immobilized BgaC using ortho-nitrophenyl-β-galactoside (ONPG) was 810 ± 220 μM and the KM of free BgaC was 2500 ± 3 μM. The kcat and kcat/KM of immobilized BgaC were 802 s−1 and 990 s−1 mM−1, respectively, compared to kcat and kcat/KM values of 209 s−1 and 84 s−1 mM−1, respectively, for free BgaC. Immobilized BgaC β-galactosidase was active at all tested pH (pH 4–10), while the free enzyme had decreased activity at pH 8.0. The immobilized enzyme had optimum activity at 40 °C, while the free enzyme was most active at 37 °C. In addition, immobilization enhanced acidic pH and temperature stability compared to the free enzyme. Reutilization of the BgaC beads was assessed and the enzyme maintained 69% activity after 12 rounds of reutilization. Therefore, the enhanced performance properties of immobilized BgaC make it a promising candidate for industrial applications
LUCE: a dynamic framework and interactive dashboard for opinionated text analysis
We introduce LUCE, an advanced dynamic framework with an interactive dashboard for analysing opinionated text aiming to understand people-centred communication. The framework features computational modules of text classification and extraction explicitly designed for analysing different elements of opinions, e.g., sentiment/emotion, suggestion, figurative language, hate/toxic speech, and topics. We designed the framework using a modular architecture, allowing scalability and extensibility with the aim of supporting other NLP tasks in subsequent versions. LUCE comprises trained models, python-based APIs, and a user-friendly dashboard, ensuring an intuitive user experience. LUCE has been validated in a relevant environment, and its capabilities and performance have been demonstrated through initial prototypes and pilot studies.This publication has emanated from research con ducted with the financial support of Taighde Éire ann – Research Ireland for the Postdoctoral Fel lowship award GOIPD/2023/1556 (Glór). This work has also received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 883285 (PANDEM-2). Additionally, this work has been partially funded by the Science Foundation Ireland (SFI) under Grant Number SFI/12/RC/2289_P2 (Insight_2).peer-reviewe
Electrical impedance spectroscopy signatures of red blood cells and platelets in acute ischemic stroke clots in the Clotbase International Registry: Significance for etiology and first pass effect
Background Clot composition plays a key role in the pathophysiology of Acute Ischemic Stroke (AIS) and impacts the effectiveness of treatments such as thrombolysis and mechanical thrombectomy (MT). Developing an electrochemical impedance spectroscopy (EIS) based device to identify clot characteristics could improve stroke treatment outcomes. This study aims to estimate the red blood cell (RBC) and platelet content in extracted AIS clots and explore EIS’s relevance to clinically important parameters, including stroke etiology and First Pass Effect (FPE).
Methods A total of 508 clots from 426 MT patients at five stroke centers in France, Japan, Serbia, and Spain (February 2021–2024) were analyzed in the Clotbase International Registry. EIS was performed on retrieved clots, followed by Martius Scarlet Blue staining and CD42b immunohistochemistry. EIS based models to quantify RBCs and platelets were designed using a development dataset (n=309), validated on a blinded dataset (n=199), and combined in a full dataset (n=508). Components (median interquartile range (IQR)) were quantified, correlating RBC and platelet percentages with impedance and clinical parameters.
Results Correlations between content as determined by EIS and histology were validated in a blind dataset for RBCs (r=0.7, P<0.0001) and platelets (r=0.5, P<0.0001). Similar correlations were observed in the full dataset. Large-artery atherosclerosis clots had significantly higher RBC (46.0% (25.7–67.7)) and lower platelet content (31.7% (22.4–42.7)) compared with cardioembolic (RBCs: 34.9% (14.0–56.2); platelets: 36.5% (26.7–51.0)) and cryptogenic (RBCs: 31.5% (17.4–63.6); platelets: 37.8% (28.4–50.8)). FPE was associated with significantly higher RBC (40.0% (25.6–55.4) vs non-FPE: 31.2% (6.6–50.2)) and lower platelet content (42.0% (32.0–54.0) vs non-FPE: 47.7% (30.6–65.0)), confirmed by histology.
Conclusion EIS of RBCs and platelets provide an accurate assessment of clot composition, correlating strongly with histology. EIS holds the potential to deliver clinically relevant information on clot characteristics at the point of care.Research Ireland and the European Regional Development Fund (Grant Number 13/RC/2073 & 13/RC/2073_P2) and Sensome
Wound bed temperature has potential to indicate infection status: A cross-sectional study
This study investigates the potential of wound bed temperature, measured using an IR camera, to aid in the clinical assessment of chronic wounds. The study captured thermal images from 267 patients with chronic wounds (diabetic foot ulcers, pressure ulcers, venous leg ulcers and arterial ulcers) with corresponding photographic images and clinical data. Temperature measurements were extracted from thermal images, focusing on both the centre of the wound and the surrounding periwound skin. Statistical analyses were employed to evaluate the relationship between wound temperature distribution and clinical diagnosis. The results showed a strong correlation between wound centre temperature and the average temperature across the entire wound (R2 = 0.977). This indicates that a single-point measurement is representative of the entire wound, simplifying wound temperature assessment. A fair correlation was found between the temperature difference between the wound and periwound and the clinician's assessment of infection status (Pearson coefficient = 0.32). The study concludes that thermal imaging holds promise as a supplementary tool for clinicians in assessing chronic wound status, especially in cases where infection is unclear. It is a low-cost, non-contact, and easy-to-use technique.This work was supported by Science Foundation Ireland, 13/RC/2073.peer-reviewe
Hydrodynamic analysis and fatigue loading evaluation of a tidal turbine
As tidal turbines are operated for longer periods, the effects of frequent and large-scale fluctuations in hydrodynamic loading are of significant importance. These fluctuations in hydrodynamic loading can lead to fatigue damage of turbine blades, particularly for floating turbines operating in shallow water conditions, where the influence of wave loading becomes significant. Thus, the fatigue loading on tidal turbines must be accurately evaluated within the design stage to ensure the long-term durability and longevity of these devices. In this study, a series of hydrodynamic tests have been conducted on a tidal turbine model in a physical wave tank. The results show that under wave loadings, the damage equivalent load (DEL) on the turbine decreases with the increase of the depth below still water level (SWL) and the wave period in transitional water conditions. Twin turbine testing results reveal that the twin turbine can experience 1.25 to 2 times the hydrodynamic loadings on a single turbine, and the loadings can be increased with increased cluster interactions. In parallel, a three-dimensional computational fluid dynamics (CFD) model of a horizontal axis tidal turbine rotor and a numerical wave tank model have been developed using ANSYS CFX to conduct the hydrodynamic analysis and expand the analysis to evaluate the fatigue loadings under both current and wave conditions. This research can help improve the present fatigue design and in the long run, help society achieve sustainable development goals and reach ‘net zero’ CO2 emissions energy goals by 2050.Sponsor and financial support acknowledgement: This research was funded by Taighde Éireann – Research Ireland through the MaREI Research Ireland Centre for Energy, Climate and Marine (Grant no. 12/RC/2302_2)
Barriers and facilitators to the use of virtual wards: a systematic review of the qualitative evidence
Background
Virtual wards offer an alternative to traditional inpatient care, delivering acute care, monitoring, and treatment at home to prevent hospital admissions or facilitate early discharge. The aim of our qualitative systematic review was to understand the barriers to and facilitators for the successful implementation and sustainability of virtual wards from the perspective of any involved stakeholder, using behavioural change models.
Methods
The review protocol was registered on PROSPERO (CRD42024519627). The following databases were searched: Medline, EMBASE, CINAHL, PsycINFO, and Academic Search Complete. A three-stage deductive content analysis, as recommended for applying the COM-B (Capability, Opportunity, and Motivation–Behaviour) model and TDF (Theoretical Domains Framework) to qualitative data, was conducted to categorize and map the barriers and facilitators to virtual wards identified in the included studies, using the TDF domains as a guiding framework.
Results
Searches initially identified 7489 articles. Sixteen studies met the inclusion criteria. Common barriers for patients and family members were a lack of language skills, technical skills, and medical knowledge. Caregivers were also required to take on significant medical responsibilities, while patients had to remain self-motivated. The introduction of appropriate training was seen as a valuable facilitator. Healthcare providers faced numerous technological barriers that had the potential to affect care delivery. Strong leadership was an essential facilitator for effective care coordination in virtual wards. From a healthcare system perspective, the availability of resources — such as staffing, equipment, and funding —along with standardized protocols, is crucial for the successful implementation of virtual wards.
Conclusions
Virtual wards can ease hospital capacity issues and support the delivery of safe and effective care in patients’ own homes. However, to realize this potential, we must understand the barriers to, and facilitators of, the use and successful implementation of virtual wards for patients, carers, and healthcare professionals. This understanding will allow targeted strategies and interventions to be developed to support both the delivery and receipt of care on virtual wards.This work was supported by the Marie Skłodowska-Curie Actions Horizon 2020 (grant agreement number 101072843) as part of the Tools4Teams project, which aims to create safer and more effective care by studying the innovative tools needed by teams to perform optimally in complex healthcare situations.peer-reviewe