Search Results (27,704)

Polymer packaging plays a crucial role in food preservation but poses major challenges in recycling and environmental persistence. To address the need for sustainable, high-performance alternatives, we employed a polymer informatics workflow to identify single- and multi-layer drop-in replacements for polymer-based packaging materials. Machine learning (ML) models, trained on carefully curated polymer datasets, predicted eight key properties across a library of approximately 7.4 million ring-opening polymerization (ROP) polymers generated by virtual forward synthesis (VFS). Candidates were prioritized by the enthalpy of polymerization, a critical metric for chemical recyclability. This screening yielded thousands of promising candidates, demonstrating the feasibility of replacing diverse packaging architectures. We then experimentally validated poly(p-dioxanone) (poly-PDO), an existing ROP polymer whose barrier performance had not been previously reported. Validation showed that poly-PDO exhibits strong water barrier performance, mechanical and thermal properties consistent with predictions, and excellent chemical recyclability (∼95% monomer recovery), thereby meeting the design targets and underscoring its potential for sustainable packaging. These findings highlight the power of informatics-driven approaches to accelerate the discovery of sustainable polymers by uncovering opportunities in both existing and novel chemistries. Beyond identifying potential replacements, this work establishes a generalizable framework for navigating vast polymer design spaces under competing performance constraints. The results illustrate how data-driven polymer design can bridge the gap between sustainability concepts and experimentally realizable materials for real-world packaging applications. Full article

Background: Advanced liver fibrosis (LF) is a major determinant of prognosis across chronic liver diseases. Current biomarkers are often etiology-specific and lack cross-cohort robustness. Shared molecular drivers across etiologies remain incompletely defined, and effective anti-fibrotic therapies are limited. Methods: We developed a multi-algorithm consensus machine-learning framework to derive a robust LF progression signature. In the training non-alcoholic fatty liver disease (NAFLD) cohort GSE213621 (n = 368), samples were formulated as a binary classification task (mild fibrosis, F0–F2; advanced fibrosis, F3–F4). Candidate genes were screened in parallel using Boruta, Least Absolute Shrinkage and Selection Operator (LASSO), random forest, and eXtreme Gradient Boosting (XGBoost). Genes selected by at least two algorithms were defined as a high-consensus pool, and genes consistently selected by all four algorithms were prioritized to construct a core signature. Model performance was evaluated by stratified cross-validation in the training cohort and externally validated in four independent cohorts of different etiologies (GSE49541, GSE84044, GSE130970, and GSE276114). Cellular sources of signature genes were characterized using single-cell RNA sequencing (scRNA-seq) datasets GSE136103 (human) and GSE172492 (mouse). For therapeutic discovery, the high-consensus expression profile was queried against the Connectivity Map (CMap) to prioritize compounds predicted to reverse the fibrotic transcriptional program. Withaferin A (WFA) was selected for experimental validation in a carbon tetrachloride (CCl₄)-induced mouse LF model and in the transforming growth factor-β1 (TGF-β1)-stimulated human hepatic stellate cell line LX-2. Bulk liver RNA-seq profiling was performed to interrogate WFA-associated molecular changes in vivo. Results: We identified a six-gene signature (CLEC4M, COL25A1, ITGBL1, NALCN, PAPPA, and PEG3) that discriminated advanced from mild fibrosis, achieving a mean AUC of 0.890 in internal cross-validation and an average AUC of 0.864 across external validation cohorts. scRNA-seq analysis revealed cell-type-specific expression with prominent enrichment in fibroblast populations. In vivo, WFA markedly attenuated CCl₄-induced fibrosis (p < 0.05) and reversed 1314 fibrosis-associated differentially expressed genes (adjusted p < 0.05), which were enriched in fatty acid metabolism and PPAR signaling, as well as extracellular matrix (ECM)–receptor interaction and focal adhesion (adjusted p < 0.05). In vitro, WFA suppressed TGF-β1-induced LX-2 activation, reducing α-SMA and Fibronectin expression (p < 0.05). Conclusions: We report a six-gene signature that robustly predicts advanced LF across etiologies, define its cellular context using single-cell atlases, and validate the anti-fibrotic activity of WFA in both in vivo and in vitro models. Bulk liver RNA-seq and cellular evidence further suggest that WFA-associated effects are linked to lipid metabolic programs, ECM remodeling, and attenuation of hepatic stellate cell activation. Full article

The urban ecosystem constitutes a complex adaptive system comprising interdependent subsystems—environment, population, infrastructure, public services, environmental governance, and socio-economic factors. Conventional system dynamics (SD) modeling relies on expert-derived causal assumptions, which have limitations in objectivity, transferability, and adaptability. To solve these, this study develops a data-driven SD modeling framework that infers causal structures from time-series data of 38 sustainability indicators. The framework integrates multiple causal inference techniques to identify causal relationships among variables, then systematically identifies stock variables and constructs an SD simulation model. Applying it to panel data from 41 cities in China’s Yangtze River Delta (2013–2022), the study characterizes the causal network topology, interaction patterns between subsystems, dominant feedback loops, and temporal evolution trajectories of key stock variables. Results show: (1) There is significant cross-city variation in causal network structure due to differences in urban development and institutional configurations; (2) Environmental conditions are the most frequently affected terminal node with an average normalized causal strength of 0.277, higher than other subsystems; (3) Several cross-subsystem positive and negative feedback loops are identified, highlighting potential path dependencies and intervention-sensitive nodes for sustainable urban transitions. This study provides a replicable, comparable, and scalable framework for urban sustainable development analysis, offering data-driven support for smart city management and policy formulation. Full article

Antibiotic resistance among several bacteria is a warning sign that reinforces the need for research to identify new compounds that are effective against resistant strains. In this sense, bioinformatics stands out as an excellent tool for identifying drug candidates by using computational methodologies to detect compounds with potential biological activity. Two pivot compounds (QNZ and 0Y5) with biological activity against Staphylococcus aureus were selected. A virtual screening was performed in the MolPort database with a Tanimoto index of 0.5, resulting in 20,000 compounds, 10,000 compounds for each template. Then, methodologies were applied to calculate pharmacokinetic and toxicological parameters using Discovery Studio software; molecular docking via DockThor; lethal dose via ProTOX; lipophilicity, solubility, and Lipinski parameters via SwissADME; in silico prediction of bacterial activity via Way2Drug; theoretical synthetic accessibility via SwissADME and AMBIT-SA; and, finally, molecular dynamics simulations via AMBER 18. After the entire methodological process, 10 compounds were identified with potential results according to the criteria adopted in this study and with possible antimicrobial activity against resistant bacterial strains of S. aureus. Our theoretical findings suggest 10 potential candidates with possible antimicrobial activity against S. aureus and other genera and species of bacteria as these compounds presented excellent results using the proposed methodology. Certainly, more in vitro and in vivo study steps are necessary. Full article

Excessive fertilizer application is a common practice in agricultural production in the North China Plain. To determine an optimal fertilization strategy for summer maize with nitrogen-fixing bacterial inoculation, we conducted a two-year field experiment (2022–2023) using the conventional fertilization rate (600 kg ha⁻¹ NPK; N:P₂O₅:K₂O = 28:8:10; 100F by default) as a control and examined the effects of fertilizer reduction (at 90%, 80%, 62.5%, and 50% of 100F) combined with Azotobacter chroococcum inoculation on maize plants and soil. Although fertilizer reduction increased free amino acid content, soluble sugars, proteins, and fatty acids contents were reduced. However, bacterial inoculation significantly enhanced all the above nutritional indices in maize leaves. Bacterial inoculation under fertilizer reduction conditions can enhance the activity of key nitrogen metabolism enzymes (i.e., GS and GOGAT), which further supports nitrogen, sugar, and lipid metabolism in maize plants. Additionally, bacterial inoculation promoted root development, biomass accumulation, and grain nutritional value while significantly increasing yield under reduced fertilizer conditions. The highest yield (11,454 kg ha⁻¹) was achieved with bacterial inoculation at approximately 87F (≈522 kg ha⁻¹ NPK), while the non-inoculated control reached a peak yield (11,032 kg ha⁻¹) only at around 90.5F (≈543 kg ha⁻¹). The complementary effects of bacterial inoculation with fertilizer reduction resulted in improved nutrient supply and modulation of soil microbial diversity. Inoculation of A. chroococcum increased soil ammonium and nitrate levels and decreased soil pH, though it was associated with a decline in overall bacterial richness, which may have persistent and adverse effects on the soil. Both fertilizer reduction and bacterial inoculation significantly altered microbial community structure, with notable interannual variation. Collectively, our findings suggest that moderate fertilizer reduction (9.5–13%) combined with nitrogen-fixing bacteria inoculation can support sustainable maize production by maintaining higher yield, enhancing nutrient use efficiency, and improving soil health. However, due to pH-lowering effects, long-term monitoring is necessary to assess the ecological impact of nitrogen-fixing bacteria inoculation on soil microbial balance. Full article

There is increasing interest in exercise training (ET) as a behavior with potential disease-modifying properties in people with multiple sclerosis (MS), as ET has beneficial effects on relapses, lesions, disability, and cognitive-processing speed (CPS) as markers of MS disease progression. There is limited evidence for ET as a behavior that may have disease-modifying properties based on its association with body fluid biomarkers of neuroaxonal injury in MS. This paper involved a narrative review for building a rationale that supports focusing on ET and body fluid biomarkers of neuroaxonal injury in MS, namely, neurofilament light chain (NfL) and glial fibrillary acidic protein (GFAP). We searched the PubMed, EBSCOhost (Medline Ultimate), and EMBASE databases from inception through February 2026 for articles aligning with the focus of this narrative review. The articles indicated that sNfL and sGFAP levels were notably higher in MS than in controls; differed across demographic and clinical variables; and responded beneficially with disease-modifying therapy usage in MS. We further located two meta-analyses examining ET effects on sNfL and sGFAP in MS, and there were significant positive effects on sNfL, but not sGFAP. Researchers should adopt discovery models and experimental medicine frameworks for guiding future randomized controlled trials of ET and biomarkers of neuroaxonal injury in MS. Full article

By investigating the conditions for the C–C coupling reaction of p-terphenyls, we successfully synthesized C–C coupled dimeric p-terphenyls for the first time using a reaction system involving air, silica gel, and B(OH)₃. Additionally, we developed a novel method to synthesize furan-fused p-terphenyl dimers through solvent-free reactions by creatively applying rotary evaporation and heating. Compounds 6–12, 16, 20, and 22 demonstrated DPPH radical scavenging activity that was either stronger than or comparable to the positive control (vitamin C), with IC₅₀ values ranging from 0.14 to 4.61 μM. Compounds 4–22 also exhibited significant activity against α-glucosidase, with IC₅₀ values ranging from 0.37 to 17.9 μM, exceeding the efficacy of the positive control, acarbose. Moreover, compounds 6–14, 16–18, 21, and 22 demonstrated greater inhibitory activity against PTP1B compared with the positive control, oleanolic acid, with IC₅₀ values between 0.30 and 9.17 μM. These findings highlight their potential as promising leads or dietary supplements for the treatment and prevention of diabetes, as well as possible application as oxidative agents in food preservation. Full article

Background: Sensory processing and motor proficiency contribute to movement regulation in adolescent athletes. While motor competence has been widely studied in youth football, the role of trait-level sensory processing remains underexplored. This study examined associations between sensory processing patterns and motor proficiency in adolescent football players. Methods: In this cross-sectional study, 116 male youth football players (mean age: 14.16 ± 1.55 years) from a professional academy completed the Adolescent/Adult Sensory Profile and the Bruininks–Oseretsky Test of Motor Proficiency, Second Edition, Brief Form (BOT-2 BF). Spearman correlations were computed across 36 sensory–motor comparisons, with false discovery rate (FDR) correction applied. Partial correlations controlled for age and years of training. Results: After FDR correction, sensation seeking showed a moderate positive association with fine motor precision (ρ = 0.49, p < 0.001). Low registration demonstrated a large negative association with fine motor integration (ρ = −0.61, p < 0.001) and small-to-moderate negative associations with bilateral coordination and balance (|ρ| = 0.27–0.32). These associations remained significant after adjustment. Conclusions: Sensory processing patterns were differentially associated with coordination- and balance-related motor domains. Findings should be considered exploratory and warrant longitudinal and sport-specific investigation. Full article

Background: Frontal lobe involvement represents an important but heterogeneously expressed feature across neurodegenerative and vascular cognitive disorders. While frontal atrophy has been described in Alzheimer’s disease (AD), detailed volumetric assessment of frontal subregions across Alzheimer’s disease, amnestic mild cognitive impairment (aMCI), and vascular dementia (VaD) remains insufficiently characterized. The aim of this study was to evaluate frontal lobe and frontal subregional volumetric alterations across these diagnostic groups using automated MRI-based volumetry. Methods: This cross-sectional study included 120 participants divided into four groups: AD, VaD, aMCI, and cognitively healthy controls (n = 30 per group). All participants underwent standardized neuropsychological assessment and 3T brain MRI. Automated volumetric analysis of the frontal lobe and its subregions was performed using the Vol2Brain pipeline. Group differences in total intracranial volume–adjusted frontal volumes were assessed using analysis of covariance, controlling for age and sex, followed by Bonferroni-corrected post hoc comparisons. False discovery rate (FDR) correction was applied across subregional comparisons. Results: A significant main effect of diagnostic group was observed for total frontal lobe volume, with lower adjusted volumes in patients with AD compared with aMCI and cognitively healthy controls. After correction for multiple comparisons, only total frontal lobe volume remained statistically significant. At the nominal level, group differences were observed in several frontal subregions, predominantly involving prefrontal and orbitofrontal areas. However, these findings did not survive FDR correction and should be interpreted as exploratory. No consistent frontal volumetric pattern was observed in VaD. Receiver operating characteristic analysis demonstrated moderate discriminatory ability of total frontal lobe volume for distinguishing AD from cognitively healthy controls. Conclusions: Automated MRI-based volumetry revealed global frontal lobe reduction in Alzheimer’s disease, whereas subregional findings were exploratory after correction for multiple testing. Frontal volumetric measures did not demonstrate a characteristic pattern in VaD. Global frontal volume may provide complementary structural information within clinically define cognitive disorders. Full article

Broccoli is rich in glucosinolates (GSLs), secondary metabolites that contribute to both plant defense and human health. Optimizing the composition of major aliphatic GSLs is an important breeding objective, yet robust molecular markers for marker-assisted selection (MAS) remain limited. In this study, candidate gene-based kompetitive allele-specific PCR (KASP) markers were developed from conserved GSL biosynthesis genes, focusing on AOP2 and GSL-OH selected from 19 GSL-related genes. Marker–trait associations were evaluated in a natural broccoli population and further validated in an independent F₂ population. Among the tested markers, S101, located in AOP2, exhibited consistent genotype-dependent effects on GNA and PRO across both populations, supporting its stable predictive value. Receiver operating characteristic (ROC) analysis further confirmed strong classification performance of S101 for distinguishing high- and low-content genotypes of these traits in the F₂ population. In contrast, S074 and S035 showed population-dependent effects, with significant associations detected only in the natural population. Although association signals were reduced under mixed linear model (MLM) analysis with false discovery rate (FDR) correction, major loci identified under the general linear model (GLM) framework remained detectable. Overall, these results demonstrate the potential of candidate gene-based KASP markers for improving aliphatic GSL composition in broccoli through marker-assisted selection. Full article

We report, for the first time, waimirite-(Y) in Egypt. This is only the third reported occurrence of this mineral in the world. This observation arose during our study of the rare earth element (REE) mineralization associated with the Neoproterozoic rare-metal granite intrusion in Wadi Abu Rusheid in the Eastern Desert of Egypt. The principal lanthanide and yttrium (Y) hosts in the area are waimirite-(Y) and bastnäsite-(Ce) in leucogranite and bastnäsite-(Y) in adjacent metasedimentary country rock. The leucogranite is a strongly fractionated, metaluminous to weakly peraluminous (A/CNK = 0.98–1.03), medium- to high-K calk-alkaline I-type granite. The metasediments are composed of upper greenschist to lower amphibolite-grade biotite schists with variable amounts of amphibole, graphite, and garnet. Leucogranite contains accessory Li-bearing mica, garnet, zircon, fluorite, and columbite in addition to the REE minerals. It is enriched by three orders of magnitude relative to primitive mantle in Li, Rb, Th, Ta, Nb, Pb, U, and Sn; relative to these highly enriched elements the concentrations of Sr, Ba, Ga, Zr, Hf, and Y are notably low. The REE patterns of most samples show strong enrichment in heavy relative to light REE but occasional samples have light REE-enriched patterns controlled by accessory REE minerals, and all display strong negative Eu anomalies (Eu/Eu* ≤ 0.05). The whole-rock chemistry of the metasedimentary units are different; relative to average upper continental crust they show enrichments of one to two orders of magnitude in Li, Rb, Pb, Sn, Cs, and sometimes Cr and Zn. The REE patterns of the metasedimentary units are nearly flat, with some samples showing negative Eu anomalies. Waimirite-(Y), nominally YF₃, also contains several weight percent each of Yb, Dy, and Er. The empirical formula (based on one cation) is (Y_0.55Ce_0.02Pr_0.01Nd_0.02Sm_0.02Gd_0.02Dy_0.05Er_0.04Yb_0.05Th_0.05Ca_0.16Pb_0.01)_∑1.00(F_2.48O_0.52)_∑3.00. Bastnäsite-(Ce) in leucogranite samples, nominally Ce(CO₃)F, also has several weight percent each of Nd₂O₃ and La₂O₃. The REE host in metasedimentary rocks is bastnäsite-(Y), nominally Y(CO₃)F, but also rich in Nd₂O₃ (11–19 wt.%) and La₂O₃ (4–14 wt.%). It is intimately associated with fluorophlogopite. The geochemical, mineralogical, and textural evidence indicates that waimirite-(Y) and bastnäsite-(Ce) in leucogranite crystallized from granite-derived F- and CO₂-bearing hydrothermal fluids, whereas the source of Y for growth of the bastnäsite-(Y) in the metasedimentary rocks is unclear; the large negative Ce anomaly in bastnäsite-(Y) suggests an oxidizing supergene setting. Despite their proximity, if there is a genetic connection between the mineralization in the granite and in its country rocks, the relationship is not evident from elemental patterns or host mineralogy. Full article

Kings Park and Botanic Garden is a globally recognised botanic garden and research institution in the biodiversity hotspot of southwest Western Australia. A history of the contribution of staff and researchers at Kings Park and Botanic Garden to the knowledge and promotion of the flora of Western Australia is provided. Through an analysis of the published literature, reports, and correspondence with former staff, a strong history of collaborative, world-class research is outlined. This paper focuses on the contributions of staff and students who have discovered and promoted Western Australian flora from the planning and establishment of the Botanic Garden in 1961 up to 2015. Early research was conducted by a small number of individuals with structured research programs emerging much later. Significant contributions have been made in the fields of plant conservation, plant ecology, seed biology, ecosystem restoration, plant systematics and mycorrhizal associations. Key partnerships with universities, other government organisations and industry have been fundamental to the focus and success of research programs. Full article

Backround and Objectives: Basketball performance is shaped by repeated high-intensity actions interspersed with brief recovery. Conventional continuous or strictly incremental testing may not fully capture short active-recovery dynamics relevant to stop-and-go sports. Material and Methods: This study applied a VT₂-referenced progressive–intermittent treadmill protocol and focused on 60-s active-recovery kinetics to describe effort tolerance in an applied basketball setting. Basketball players from Mureș County completed anthropometry (24 h pre-test, fasted) and a single laboratory visit. Pre-test training and diet were standardized for 48 h (submaximal training; predominantly carbohydrate intake). CPET was performed in 3-min stages (6.5 km·h⁻¹ start; +0.7 km·h⁻¹ per stage) and stopped at RER = 1.00 and/or blood lactate = 4.0 mmol·L⁻¹ (operational VT2). After 3 min active recovery, participants completed six 60-s high-speed bouts separated by 60-s active recovery intervals (AR1–AR6), with intensities prescribed at 120–180% of VT2-derived speed, followed by an 8-min active recovery. For each AR interval, linear regression over 0–60 s yielded slopes for VO₂, VO₂/HR, VCO₂, V̇E, VE/VO₂, VE/VCO₂, and PetCO₂. Results: VT₁ was determined at 2.29 m·s⁻¹ (VO₂ 32 mL·min⁻¹·kg⁻¹) and VT2 at 3.07 m·s⁻¹ (VO₂ 42 mL·min⁻¹·kg⁻¹). Maximal intermittent speed was 5.33 m·s⁻¹ (VO₂ 45.5 mL·min⁻¹·kg⁻¹; RER 1.06; PetCO₂ 38 mmHg). VO₂ differed across successive bouts (p = 0.0001), while PetCO₂ showed a small downward drift across repetitions. Peak indices (max speed, VE/VCO₂max, PetCO₂max, VEmax) were associated with phase-specific recovery slopes across early, mid, and late recovery periods (false discovery rate–adjusted correlations). Lactate decreased over 8 min, but lactate change rates were not associated with peak indices. Conclusions: The VT₂-referenced progressive–intermittent protocol appears feasible in basketball players and provides phase-dependent recovery information that complements conventional peak CPET outcomes, with potential relevance for applied team settings. Full article

Three-dimensional (3D) spheroid cancer models provide enhanced physiological relevance relative to traditional monolayer cultures but often demonstrate restricted drug responsiveness due to their dense architecture, hypoxic gradients, and diminished therapeutic penetrance. This study overcomes these limitations by establishing a sensitized 3D spheroid cancer cell model that employs the adenovirus-mediated gene expressions of tumor-suppressor and pro-apoptotic genes consisting of MOAP-1, BAX, and RASSF1A. The optimization of adenoviral infectivity led to the discovery of an intermediate multiplicity of infection (MOI) that facilitated effective and uniform transduction while reducing cytotoxicity. Adenovirus-infected 3D spheroid cells demonstrated enhanced apoptotic activities, evidenced by increased cell death relative to untreated spheroids. When exposed to the anti-cancer compound such as piperonal and pyrazole, the sensitized spheroids exhibited significantly enhanced drug responsiveness and synergistic effects over a five-day treatment period, surpassing the effects of adenovirus or anti-cancer drug treatment alone. Notably, similar responses were noted between low- and high drug doses, suggesting an enhancement of therapeutic efficacy at lower concentrations. This sensitized 3D spheroid model constitutes a more predictive in vitro system for anti-cancer drug discovery, facilitating enhanced mechanistic evaluation and the identification of potent drug candidates with greater translational significance. Full article

It is necessary to understand the complicated interplay between diseases and medicinal plants to find new curing agents that may be used in natural sources. Nevertheless, the state of interaction between diseases and plants today is not fully developed yet, and the potentially productive plant-based treatment can hardly be identified rationally. In order to elaborate on this challenge, we will offer a heterogeneous network approach to the prediction of novel disease–plant associations by using the Random Walk with Restart (RWR) algorithm. The framework combines three significant relational networks, including (i) a disease–plant association network, which has been built using curated literature and biological databases, (ii) a disease–disease similarity net, which is constructed using shared symptoms and therapeutic profiles, and (iii) a plant–plant similarity net using phytochemical and functional similarities. These elements are integrated into a homogeneous graph that is heterogeneous in nature, and thus, information flows through related nodes. The model begins by finding RWR between known disease or plant nodes and develops the network by exploring the graph further to make estimates of the probability of association between disease and plant networks that were not previously connected. Experimental tests show that the proposed model has an excellent predictive ability, ROC-AUC of 0.9987, PR-AUC equal to 0.915, and Precision = 10 of 1.0, significantly better than the results of the base models, including Random- and Degree-based models. The bootstrap analysis supported the strength of the model as the mean ROC-AUC was 0.9987 with a standard deviation of 0.00051. The suggested structure offers an effective computational methodology to systematically explore disease–plant interactions to aid in finding novel herbal drugs to treat diseases and speed up the drug discovery process by means of inference based on networks. Full article