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Bioactive compound identification without fractionation: an Ocimum spp. case study

Metabolomics. 2025 Nov 15;21(6):166. doi: 10.1007/s11306-025-02369-2.

ABSTRACT

INTRODUCTION: Identifying the phytochemistry underpinning a plant’s observed therapeutic benefits is essential for understanding mechanisms of action and developing novel therapeutics. More recent efforts fusing global metabolomics and multivariate predictive modeling have improved compound discovery; however, these models rely on chemical variations between samples, which often necessitates at least one round of fractionation and may result in compound loss or degradation.

OBJECTIVES: This study uses multiple whole botanical extracts to explore whether a metabolome-wide association study approach can accurately identify bioactive phytochemicals without prior fractionation.

METHODS: We employed 40 Ocimum extracts with a range of IC50 levels against HT-29 cells in an in vitro MTT assay and combined this data with untargeted UPLC-MS/MS metabolomics for biochemometric modeling of the potential bioactives. Multiple chemometric tools and statistical filters were employed to improve feature selection.

RESULTS: The metabolomic profiles resulted in ca. 1600 metabolite features; implementing source-based filters, followed by LASSO dimension reduction, improved the reliability of Partial Least Squares (PLS) bioactivity predictions. The resulting model highlighted four biomarkers positively correlated with activity, one of which was putatively identified as gallic acid. Gallic acid’s cytotoxicity against HT-29 cells was confirmed with the purified compound.

CONCLUSION: This study results demonstrated that predictive modeling of botanicals using a metabolome-wide association study of extracts with no fractionation was capable of identifying biologically active compounds.

PMID:41241661 | DOI:10.1007/s11306-025-02369-2

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Factors influencing preterm infant microbiota and their role in wheezing development

Pediatr Res. 2025 Nov 15. doi: 10.1038/s41390-025-04569-x. Online ahead of print.

ABSTRACT

BACKGROUND: This multicenter prospective study, conducted between 2019 and 2022 in two neonatal intensive care units (NICUs) in Madrid (H. Severo Ochoa and H. La Paz), investigated the relationship between nasopharyngeal and gut microbiota in very preterm infants born at <32 weeks of gestation age and the development of recurrent wheezing during the first year of life.

METHODS: A total of 91 preterm neonates were enrolled, excluding those with major malformations, genetic disorders, or immunodeficiency. During hospitalization, weekly nasopharyngeal aspirates (NPAs) were collected, beginning in the first 7 days of life. Respiratory viruses were detected via PCR. Stool samples for microbiota were obtained only one time during the first week of life. Microbial composition was characterized through 16S rRNA gene sequencing. The analysis of associations with wheezing specifically included microbiota data from samples collected during the first week of life (stools and NPAs). Microbial profiles were analyzed using bioinformatic and statistical tools, including alpha and beta diversity metrics, redundancy analysis (RDA), and random forest predictive models. Wheezing was defined as ≥2 episodes of physician-confirmed wheezing requiring medical attention during the first year of life, as reported by caregivers and verified by clinical records.

RESULTS: The results showed that clinical factors such as delivery mode, antibiotic use, type of feeding, and mechanical ventilation significantly influenced microbial profiles. Infants who developed wheezing had a higher abundance of pathogens such as Klebsiella, Escherichia/Shigella, and Stenotrophomonas, whereas Bifidobacterium and Staphylococcus were more frequent in non-wheezing infants. Both nasopharyngeal and gut microbiota were significantly associated with respiratory outcomes, including hospital admissions and chronic respiratory treatments. Early-life dysbiosis-shaped by antibiotics and artificial feeding-was linked to heightened inflammation and increased risk of respiratory morbidity.

CONCLUSIONS: This study suggests that microbial composition during the first week of life can serve as an early predictor of wheezing in preterm infants. Targeted interventions, such as promoting breastfeeding and reducing unnecessary antibiotic use, may help preserve microbial diversity and improve long-term respiratory health in this vulnerable population.

IMPACT: The microbiota of preterm neonates during the first week of life plays a pivotal role in determining the risk of respiratory diseases, such as wheezing, later in life. Clinical factors such as antibiotic use, delivery mode, and breastfeeding have a profound impact on microbiota composition, with specific genera such as Moraxella, Corynebacterium, and Bifidobacterium emerging as key biomarkers, making them important targets for interventions to promote long-term respiratory health in preterm infants. To recognize microbial predictors of recurrent wheezing in preterm infants could allow to explore potential microbiota-modulating strategies to mitigate respiratory complications in this high-risk population.

PMID:41241657 | DOI:10.1038/s41390-025-04569-x

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Evaluation of pregnancy outcomes in patients with spondyloarthritis compared to the general population: results from a French national prospective and matched study

Ann Rheum Dis. 2025 Nov 14:S0003-4967(25)04511-X. doi: 10.1016/j.ard.2025.10.024. Online ahead of print.

ABSTRACT

OBJECTIVES: The aim of the study was to determine the frequency of adverse pregnancy outcomes in women with spondyloarthritis (SpA) in comparison to controls from the French general population, and to identify factors associated with these adverse pregnancy outcomes.

METHODS: This French prospective multicentre cohort study included pregnant women with SpA (both axial and peripheral) according to their treating rheumatologist between December 2015 and June 2021. Maternal characteristics, disease activity, treatments, and pregnancy outcomes were analysed. Outcomes of pregnancies in women with SpA were compared to that of matched (1:4) general population women from the 2016 and 2021 French National Perinatal Surveys, including pregnancy, neonatal, and maternal outcomes. For adverse pregnancy outcomes that are significantly more frequent in patients with SpA, logistic regression analysis was performed to identify potential risk factors.

RESULTS: A total of 135 SpA pregnancies in 124 women were analysed: they have a mean age of 32.1 years, a mean disease duration of 6.3 years, and 50.4% were nulliparous. Small for gestational age (SGA) was the most common adverse pregnancy outcome and occurred more frequently in women with SpA compared to controls (17.4% vs 9.8%, odds ratios = 1.94, 95% CI 1.09-3.39). Other adverse pregnancy outcomes rates, including preterm birth and caesarean delivery, were comparable to the general population. No predictor of SGA was identified in women with SpA.

CONCLUSIONS: In this contemporary cohort, compared to the general population, SpA was associated with a higher risk of SGA, but no other adverse pregnancy outcomes, providing reassurance for most pregnant women with SpA.

PMID:41241656 | DOI:10.1016/j.ard.2025.10.024

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Global soil moisture dynamics since 1980: datasets biases, trends, and science-informed selection

Sci Bull (Beijing). 2025 Oct 31:S2095-9273(25)01105-3. doi: 10.1016/j.scib.2025.10.046. Online ahead of print.

ABSTRACT

Soil moisture is critical for climate prediction, ecological management, and disaster warning. However, multi-source datasets show spatiotemporal inconsistencies and uncertain regional applicability due to algorithmic and observational limitations. We assess the statistical performance and spatiotemporal variations of 23 global surface soil moisture datasets (1980-2023) from reanalysis, land surface models, and microwave remote sensing across global and regional scales (classified by Köppen climates and IPCC land uses). Results show a slight long-term (1980-2023) global surface soil moisture decline (-4.30 × 10-4 m3 m-3 a-1), with some datasets indicating short-term wetting (7.17 × 10-4 m3 m-3 a-1) post-2010 (2010-2023). A dual-validation against 992 and a filtered subset of 483 highly representative in situ stations shows that most products perform moderately well (Pearson R ≈ 0.5-0.7). Microwave remote sensing products, especially those based on SMAP, consistently demonstrate superior performance in capturing temporal dynamics (R ≈ 0.7). Our analysis demonstrates that spatial representativeness error can mask true performance, with validation in the tropics improving dramatically after site filtering (mean R increase of 0.41). The findings highlight product-specific strengths and weaknesses, underscoring the necessity of a science-informed, application-specific approach to dataset selection for robust hydrological and climatic research.

PMID:41241614 | DOI:10.1016/j.scib.2025.10.046

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A Systematic Review of Dysphonia in Multiple Sclerosis

J Voice. 2025 Nov 14:S0892-1997(25)00448-5. doi: 10.1016/j.jvoice.2025.10.027. Online ahead of print.

ABSTRACT

OBJECTIVE: To explore the vocal complaints and presentation of people with multiple sclerosis (PwMS).

METHODS: A comprehensive search was conducted through PubMed, Science Direct, Cochrane Central Register of Controlled Trials, and ASHAWire until August 30, 2025. Risk of bias was assessed using the Joanna Briggs Institute’s Critical Appraisal Checklists. The primary method of data synthesis was vote counting based on sign tests to estimate the direction of effects with Wilson score interval. Narrative summary was utilized when results were not compared with controls.

RESULTS: Of the 1140 articles identified, 58 were included. PwMS demonstrated a variety of vocal presentations across each domain: (1) self-perception of voice and impact on quality of life, (2) auditory-perceptual assessment, (3) acoustic and aerodynamic measures, and (4) visualization of laryngeal function. The only statistically significant effects compared with controls were increased degree of dysphonia (100% [95% CI {confidence interval} 68% to 100%], P = 0.008), breathiness, (100% [95% CI 65% to 100%], P = 0.016), jitter (90% [95% CI 60% to 98%], P = 0.021) and shimmer (100% CI [68% to 100%], P = 0.008); and decreased maximum phonation time (90% [95% CI 60% to 98%], P = 0.021).

DISCUSSION: This systematic review identifies that PwMS present with diverse vocal symptoms. It is unclear if this diversity of presentation is expected variability given the nature of MS, or the result of significant heterogeneity in nomenclature, outcome measures, methodology, statistical analysis, data reporting, and study quality. Future studies should utilize updated, standardized metrics and analyze findings based on comprehensive participant demographic information and disease details.

PMID:41241603 | DOI:10.1016/j.jvoice.2025.10.027

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Fabricated modified compomer bearing CF/SBA-15 nanomaterials: Physicochemical and antibacterial properties

Dent Mater. 2025 Nov 14:S0109-5641(25)00813-9. doi: 10.1016/j.dental.2025.11.008. Online ahead of print.

ABSTRACT

OBJECTIVES: While compomers are widely used in pediatric dentistry, their antibacterial potential and fluoride release remain limited. This study aimed to evaluate the antibacterial and mechanical properties of compomers modified with different concentrations of calcium fructoborate-loaded mesoporous silica (CF@SBA-15) nanoparticles.

METHODS: CF was synthesized via the Miljković method and loaded into SBA-15. The resulting CF@SBA-15 nanomaterial was incorporated into a compomer at 0.5 % (Group 1) and 1.0 % (Group 2) by weight. Surface roughness, microhardness, and degree of conversion (DC) were evaluated. Characterization was performed using FT-IR, SEM-EDX, and TGA analyses. Boron release was quantified at 1, 24, 72, and 96 h using ICP-MS. Antibacterial activity against Streptococcus mutans and Lactobacillus casei was assessed by the direct contact test (DCT). Statistical significance was set at p < 0.05.

RESULTS: Surface roughness and microhardness values increased significantly with higher CF@SBA-15 concentrations (p < 0.001), with Group 2 exhibiting the highest mean values. DC was significantly higher in both experimental groups than in the control (p = 0.009). Boron release demonstrated a progressive, concentration-dependent pattern, with Group 2 showing greater cumulative release (p = 0.009). Both nanoparticle-modified groups exhibited significantly stronger antibacterial effects compared with the control (p < 0.01).

CONCLUSIONS: Incorporating CF@SBA-15 nanoparticles into compomers enhanced antibacterial efficacy while preserving the essential physicochemical integrity of the material.

CLINICAL SIGNIFICANCE: CF@SBA-15-modified compomers offer a promising strategy for developing durable, antibacterial, and caries-resistant restorative materials, particularly suitable for pediatric dental applications.

PMID:41241588 | DOI:10.1016/j.dental.2025.11.008

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A Flexible RF Coil Design (OxyTrack) for Oxygen Measurements in Body Cavities

Magn Reson Med. 2025 Nov 15. doi: 10.1002/mrm.70180. Online ahead of print.

ABSTRACT

PURPOSE: Electron paramagnetic resonance (EPR) spectroscopy enables quantitative measurement of tissue oxygen levels. The conventional single-loop EPR resonator designs limit the oxygen measurements to superficial tissues within 1-3 cm depth and inadequately address clinical requirements for deep-tissue oxygen monitoring in anatomically complex regions and confined body cavities. The aim of this study was to develop a flexible RF coil-based sensor (OxyTrack) designed for real-time oxygen measurements in complex anatomical environments that are typically inaccessible to conventional rigid coil configurations.

METHODS: The RF coil configuration of the OxyTrack included a catheter-like, flexible design that incorporates the OxyChip (oxygen sensor) in the resonant loop. A modified coaxial cable arrangement with braided shielding was used for cavity measurements. The constructed coil/sensor was evaluated for power saturation thresholding, oxygen sensitivity (calibration), mechanical stability, and integrity of the coil under various stress conditions. Biological validation studies were performed to test dynamic oxygen variations in the gastrointestinal tract (GI) of murine subjects.

RESULTS: The flexible OxyTrack exhibited an oxygen sensitivity of 14.8 mG/mmHg with a linear response across physiological ranges (0-160 mmHg), maintaining signal integrity under various mechanical stresses. In vivo validation experiments in mice GI tracts demonstrated statistically significant discrimination of rectal tissue oxygenation between normoxic (0.52 ± 0.04 mmHg) and hyperoxic conditions (6.43 ± 0.24 mmHg) with p < 0.001. Pre-clinical imaging compatibility established the absence of significant artifacts.

CONCLUSION: This flexible RF coil sensor enables minimally invasive, real-time oxygen monitoring in complex anatomical locations, with implications for pre-clinical research and potential clinical translation in oxygen-related pathophysiology assessment.

PMID:41240324 | DOI:10.1002/mrm.70180

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Overlapping Esophageal Disorders: A Population-Based Comparative Study of Eosinophilic Esophagitis Patients Also Diagnosed With Achalasia

Neurogastroenterol Motil. 2025 Nov 15:e70208. doi: 10.1111/nmo.70208. Online ahead of print.

ABSTRACT

BACKGROUND: Eosinophilic Esophagitis (EoE) and achalasia are distinct esophageal disorders with overlapping symptoms, complicating diagnosis and treatment. While previous studies examined EoE among achalasia patients, less is known about the inverse relationship. We aimed to characterize features of EoE patients with and without the diagnosis of comorbid achalasia, as well as the temporal relationship between them.

METHODS: A retrospective, population-based cohort study was conducted using the Clalit Health Services database, covering over 5 million individuals. Patients diagnosed with EoE between 2000 and 2025 were included. Demographic, clinical, laboratory, and treatment data were compared between EoE patients with and without achalasia. Direct matching according to age, biological sex and ethnicity was used to identify independent predictors of achalasia.

RESULTS: Among 2496 EoE patients (median age 14, IQR 6.3-29.8 years; 73.2% male), 51 (2.0%) had achalasia, including 10 pediatric cases (0.6% of 1609 children). Achalasia preceded the EoE diagnosis in 20 patients (39.2%), occurred within 30 days in 20 (39.2%), and followed in 11 (21.6%). Compared to EoE-only patients, those with achalasia were older and had significantly higher rates of esophageal complications such as food impaction (23.5% vs. 12%, p = 0.013), esophageal stricture (11.8% vs. 4.6%, p = 0.017) and Barrett’s esophagus (3.9% vs. 0.9%, p = 0.029). However, it had fewer atopic characteristics such as food allergy (3.9% vs. 24.7%, p < 0.001) and peripheral eosinophilia (15.7% vs. 29.5%). However, after direct matching there was no statistical difference.

CONCLUSIONS: The concomitant diagnosis of achalasia occurs in a notable subset of EoE patients and tends to precede or coincide with EoE, suggesting that eosinophilic inflammation may be secondary in some cases. Awareness of this overlap may improve diagnostic elucidation in identifying the primary underlying process (eosinophilic infiltration or dysmotility) and diagnosis (EoE or achalasia).

PMID:41240319 | DOI:10.1111/nmo.70208

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Molecular detection of Cryptosporidium spp. in semi-intensive pig production systems in the state of São Paulo, Brazil

Vet Res Commun. 2025 Nov 15;50(1):37. doi: 10.1007/s11259-025-10985-5.

ABSTRACT

Considering the importance of pigs acting as a source of infection for zoonotic protozoan species, this study aimed to investigate the prevalence and perform the molecular characterization of Cryptosporidium spp. in pigs raised in semi-intensive production systems in the municipality of Araçatuba, state of São Paulo, Brazil. Two hundred fecal samples from pigs raised in four farms were collected between March and August 2018. Detection and speciation of Cryptosporidium spp. were performed by nested PCR of small subunit ribosomal RNA (18 S rRNA) gene followed by Sanger sequencing. The chi-square statistical test was performed to verify the association between positivity and negativity for Cryptosporidium spp. with the age of the pigs. Cryptosporidium spp. were identified in 34/200 (17%) samples. Sequencing of amplified fragments identified Cryptosporidium scrofarum in ten samples. No statistical significance was observed between the positivity and age of the animals. The presence of C. scrofarum, a potentially zoonotic protozoan, was confirmed in domestic pigs for the first time in the state of São Paulo, Brazil.

PMID:41240284 | DOI:10.1007/s11259-025-10985-5

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Interactions between urbanization, heat islands, and thermal comfort in João Pessoa, Brazil

Environ Sci Pollut Res Int. 2025 Nov 15. doi: 10.1007/s11356-025-37148-y. Online ahead of print.

ABSTRACT

Understanding how urbanization reshapes local thermal conditions is essential for planning in fast-growing tropical cities. We assessed Landsat-derived LST, NDVI, and BU; land-use dynamics; and the station-based Thom’s Discomfort Index (DI) for João Pessoa, Brazil. The series covers 2013, 2016, 2019, and 2022, using images acquired on December 3, 2013; November 25, 2016; May 26, 2019; and August 6, 2022 (Landsat OLI/TIRS). The selected dates represent months typically within the region’s dry (November-December) and rainy (May-August) seasons; where indicated, DI was also summarized by dry and rainy periods. Using cloud masking and zonal statistics in buffers around meteorological stations, we paired remote-sensing indices with DI for the north and south sectors. Results confirm that the loss of green areas due to urban expansion contributes to higher thermal conditions and the intensification of surface urban heat islands; these areas reached LST up to 37 °C in 2022. Citywide NDVI statistics-computed over valid pixels within the municipal boundary after cloud/water masking-declined from 2013 (max, 0.4427; mean, 0.1983) to (Thom and Thom 2022) (max, 0.3876; mean, 0.1277), reflecting vegetation loss. The BU analysis highlighted the expansion of built-up areas and its correlation with thermal increases, with conditions categorized as “slightly uncomfortable.” DI remained “partially comfortable” (24 °C ≤ DI ≤ 26 °C) in all years, indicating proximity to discomfort thresholds. Overall, João Pessoa requires targeted mitigation and prevention strategies to safeguard public health and quality of life.

PMID:41240279 | DOI:10.1007/s11356-025-37148-y