Nevin Manimala

Comput Biol Chem. 2026 Jun 20;124(Pt 2):109188. doi: 10.1016/j.compbiolchem.2026.109188. Online ahead of print.

ABSTRACT

In the present research work, graph theory has been used to represent the molecular structures of antiviral drugs corresponding to the influenza strain treatment using degree-based topological descriptors and Laplacian energy to understand their structural and physicochemical behavior. The graph theory-based descriptors are used to construct the quantitative structure property relationship and provide input to an ANN model used to predict various physicochemical properties among the selected antiviral drugs. The comparison shows that the ANN model outperforms the Linear Regression model by demonstrating higher R² and lower RMSE. The suggested ANN-QSPR model was verified through the 5-fold cross-validation process, showing high prediction efficiency and better robustness regarding various physicochemical properties of antiviral compounds. Moreover, an MCDM approach using the TOPSIS method has been employed to assess and rank the antiviral drugs using both structural and physicochemical aspects. The integrated framework in the present research work offers a comprehensive mathematical and computational platform to perform drug analysis and decision-making in antiviral drug design tasks.

PMID:42330573 | DOI:10.1016/j.compbiolchem.2026.109188

Eur J Cancer. 2026 Jun 19;244:116898. doi: 10.1016/j.ejca.2026.116898. Online ahead of print.

ABSTRACT

BACKGROUND: Tobacco use remains a leading cause of preventable morbidity and mortality and is commonly initiated in adolescence. We evaluated whether Smokerface-Poster, a low-intensity, appearance-based school campaign promoting a photoaging app, could attenuate smoking uptake among early adolescents.

METHODS: In this two-arm cluster-randomized controlled trial, 126 German secondary schools (9797 grade 6/7 students; 96.0% were 11-13 years old; 51.4% male; 48.6% female) were allocated to intervention or control. Intervention schools displayed two classroom posters for 24 months. Smoking behavior was assessed at baseline and 24 months. As primary outcome, we investigated the between‑group difference in the change in 30-day smoking prevalence, with a number needed to treat (NNT) of < 100 students predefined as clinically relevant per protocol.

RESULTS: Baseline smoking prevalence was 7.4% in the control vs. 7.9% in the intervention group. At 24 months post-intervention, smoking prevalence increased by 19.2 %age points in control vs. 18.1 %age points in the intervention group (number needed to treat=93; adjusted ratio of odds ratios 0.87, 95% CI 0.69-1.09; p = 0.228). Favorable, non-significant patterns were also observed for anti-smoking intentions and attitudes.

CONCLUSION: Although the between-group difference was not statistically significant, the intervention reached the predefined threshold for clinical relevance, with an NNT of 93. This suggests that, for every 93 students exposed to the Smokerface-Poster campaign, one fewer adolescent would be expected to smoke over the two-year follow-up. Given its low cost of < €50 per 100 students, the intervention appears to be a promising approach to supporting school-based smoking prevention.

PMID:42330568 | DOI:10.1016/j.ejca.2026.116898

Appl Physiol Nutr Metab. 2026 Jun 22. doi: 10.1139/apnm-2026-0025. Online ahead of print.

ABSTRACT

Canada’s Food Guide (CFG) was revised in 2019 to emphasize food quality through a balanced diet rich in fruits, vegetables, whole grains, and plant-based proteins. Although the Canadian Food Scoring System (CFSS) was developed to assess the alignment of individual foods and beverages with CFG 2019, no validated tool exists to evaluate multi-ingredient recipes. In this study, we modified the CFSS to create the CFSS for recipes (CFSSr), a nutrient profiling model that classifies recipes into five alignment categories (“very poor” to “excellent”) based on food group composition and nutrient-of-concern thresholds from Canadian front-of-package labelling (FOPL) regulations. The CFSSr was applied to 93,021 unique generic recipes from the 2015 Canadian Community Health Survey – Nutrition. The majority (64%) of recipes were rated “poor” or “very poor” according to CFG 2019, with dessert and dessert topping recipes scoring lowest and nuts & seeds and snack recipes scoring highest. A sub-analysis of home-prepared recipes (n=21,774) showed a similar pattern, with 57.6% rated “poor” or “very poor”. Home-prepared recipes showed statistically significantly better alignment than otherwise-prepared recipes (median CFSSr: 45.0 vs. 43.8, p<0.001), though the effect size was negligible, suggesting that preparation location alone does not ensure dietary quality but rather the cooking method (e.g., frying or added ingredients like salt and fats during preparation). These findings underscore a persistent gap between the nutritional quality of common recipes and CFG recommendations, highlighting the need for targeted policies, food literacy initiatives, and tools to promote healthier recipe choices and preparation methods.

PMID:42330547 | DOI:10.1139/apnm-2026-0025

JMIR Res Protoc. 2026 Jun 22;15:e81885. doi: 10.2196/81885.

ABSTRACT

BACKGROUND: Musicians are at high risk for playing-related musculoskeletal disorders due to prolonged static postures and asymmetrical movements. Despite the prevalence of these disorders, objective ergonomic assessments in orchestral settings are limited.

OBJECTIVE: The primary aim of this study (the Orchestral Posture Ergonomic Assessment [OPErA] project) is to quantify postural deviations in professional orchestral musicians, with and without their instruments, and to investigate their association with pain and pain leading to performance limitation. Secondary aims include exploring demographic, clinical, and occupational factors associated with these outcomes.

METHODS: This cross-sectional study will enroll 250 professional musicians from Italian orchestras, excluding pianists. Postural assessments will be conducted in 2 phases-without and with the instrument-using the Physical Analyzer Portable, a device for calibrated photo acquisition. Anatomical landmarks will be marked with electrocardiogram electrodes to measure inclination, rotation, and asymmetries in the frontal and sagittal planes. Pain and disability will be evaluated using validated questionnaires (Quick Disabilities of the Arm, Shoulder and Hand [QuickDASH]; Modified Oswestry Disability Index; and Neck Disability Index). Statistical analysis will include descriptive statistics, 2-tailed t tests, chi-square tests, and regression models to explore associations between posture and pain.

RESULTS: The protocol was approved in November 2022 and funded in 2025. Data collection was conducted from May 2023 to April 2026. By the time of manuscript submission (February 2026), 240 of the target 250 participants had been enrolled. Data analysis is ongoing, and the results are expected to be published in July 2026.

CONCLUSIONS: This study will provide quantitative insights into postural deviations and their relationships with pain and pain leading to performance limitation. The findings are expected to identify instrument-specific associated factors and compensatory behaviors, supporting the development of targeted ergonomic interventions and preventive strategies for musicians’ health.

PMID:42330541 | DOI:10.2196/81885

JMIR Med Inform. 2026 Jun 22;14:e86700. doi: 10.2196/86700.

ABSTRACT

BACKGROUND: Lymph node metastasis (LNM) is a critical clinical indicator for determining the initial treatment strategy for patients with lung cancer. However, accurately diagnosing LNM preoperatively remains a significant challenge. Data-driven predictive modeling has become a mainstream approach to address this issue, yet it often overlooks existing clinical knowledge. Large language models (LLMs) have demonstrated the potential to predict clinical risks in a zero-shot manner based on the extensive clinical knowledge learned from large-scale corpora.

OBJECTIVE: LLMs have demonstrated the potential to predict clinical risks in a zero-shot manner based on the extensive clinical knowledge learned from large-scale corpora. This study aims to investigate the integration of LLM-derived knowledge with data-driven patterns to enhance the accuracy of LNM prediction.

METHODS: We propose a novel ensemble framework that combines the strengths of LLMs and machine learning (ML) models for LNM prediction in lung cancer. Specifically, 3 ML models were trained using clinical data, and their predicted probabilities, along with the original clinical features, were incorporated into prompts for LLMs. Three LLMs-GPT-5.4, GPT-5.4-nano, and DeepSeek-V3.2-were used to independently predict LNM risk 5 times, and 4 ensemble strategies were applied to aggregate their predictions into a final outcome.

RESULTS: The proposed approach was evaluated on clinical data from 767 patients with lung cancer at Peking University Cancer Hospital. Experimental results show that our proposed framework significantly outperforms base ML models, achieving an area under the curve of 0.781 and an average precision of 0.420. Compared with the no reasoning English setting, both the reasoning English setting and nonreasoning Chinese setting showed a lower area under the curve but higher average precision.

CONCLUSIONS: This study presents a novel knowledge-augmented strategy for integrating the clinical knowledge embedded in LLMs with the statistical patterns captured by ML models to improve the LNM prediction of lung cancer, offering a new paradigm for integrating medical knowledge and patient data in clinical predictions.

PMID:42330511 | DOI:10.2196/86700

Medwave. 2026 Jun 22;26(5):e3191. doi: 10.5867/medwave.2026.05.3191.

ABSTRACT

INTRODUCTION: This article analyzes the prolonged trough phase in the epidemic curve associated with COVID-19 dynamics in Chile during the period July-December 2020, characterized by a relatively stable daily record of 1 000-2500 cases.

METHODS: Unlike traditional (, )-SIR models, with constant parameters and associated respectively with the transmission and removal rates in the infectious process, which predict unimodal behavior, we propose an approach based on Contagion Mechanics that incorporates a dynamic law for the transmission rate .

RESULTS: Using official data from the Department of Health Statistics and Information, we demonstrate how this approach quantitatively captures the observed stabilization, resulting from sustained adherence to non-pharmaceutical measures by the Chilean population. The model reveals that maintaining the infection rate below its intrinsic value required sustained collective effort, enabling controlled management of hospital demand during the pre-vaccination stage.

CONCLUSIONS: Our results validate the usefulness of Contagion Mechanics in explaining complex epidemiological dynamics and offer new perspectives on the population response to prolonged health interventions.

PMID:42330510 | DOI:10.5867/medwave.2026.05.3191

Ann Intern Med. 2026 Jun 23. doi: 10.7326/ANNALS-26-00132. Online ahead of print.

ABSTRACT

BACKGROUND: Comprehensive telehealth is used effectively for treatment-resistant chronic diseases in certain integrated health systems but has seldom been implemented in systems that provide mainly fee-for-service (FFS) care.

OBJECTIVE: To examine the effectiveness and implementation of comprehensive telehealth delivered in an FFS environment for patients with uncontrolled type 2 diabetes (T2D) and comorbid hypertension.

DESIGN: Pragmatic, randomized, effectiveness-implementation trial. (ClinicalTrials.gov: NCT05120544).

SETTING: 6 academic primary care or endocrinology clinics.

PARTICIPANTS: Participants had both T2D with hemoglobin A_1c (HbA_1c) persistently at 8.0% or higher for at least 6 months and hypertension with at least 1 systolic blood pressure (BP) above 140 mm Hg or diastolic BP above 90 mm Hg in the past year.

INTERVENTION: Two 12-month, mobile monitoring-enabled interventions: a self-monitoring control program and a nurse-delivered, comprehensive telehealth program incorporating self-management support and medication management.

MEASUREMENTS: Primary (HbA_1c) and secondary outcomes were evaluated at 12 months. Implementation analyses evaluated fidelity and barriers to intervention delivery.

RESULTS: Participants were 64% female and 68% Black. The mean age was 54.5 years, mean HbA_1c 9.8%, and mean BP 135/81 mm Hg. The estimated mean change in HbA_1c from 0 to 12 months was -0.7 percentage points with self-monitoring and -1.1 percentage points with comprehensive telehealth; the estimated mean between-group difference in HbA_1c change at 12 months was -0.4 percentage points (95% CI, -1.0 to 0.3 percentage points). Between-group differences in change in secondary outcomes did not reach statistical significance, except for diabetes self-care (0.4 [CI, 0.0 to 0.9], favoring comprehensive telehealth). The comprehensive program was delivered with suboptimal fidelity (median encounters per participant, 9; fidelity threshold, ≥12); analyses identified barriers to program delivery.

LIMITATION: Generalizability to dissimilar populations and systems lacking telehealth infrastructure may be limited.

CONCLUSION: Comprehensive telehealth did not substantially lower HbA_1c relative to control in this study. Population factors, intervention and control program design, and barriers to FFS implementation of comprehensive telehealth may have contributed to these findings.

PRIMARY FUNDING SOURCE: National Institute of Nursing Research and Duke Clinical & Translational Science Institute.

PMID:42330500 | DOI:10.7326/ANNALS-26-00132

Neural Comput. 2026 Jun 22:1-61. doi: 10.1162/NECO.a.1547. Online ahead of print.

ABSTRACT

Evaluating the variability of posterior estimates is a key aspect of Bayesian model assessment. In this study, we focus on the posterior covariance matrix W, defined through the log likelihoods of individual observations. Previous studies, notably MacEachern and Peruggia (2002) and Thomas et al. (2018), examined the role of the principal space of W in Bayesian sensitivity analysis. Here, we show that the principal space of W is also central to frequentist evaluation, using the recently proposed Bayesian infinitesimal jackknife (Bayesian IJ) approximation (Giordano & Broderick, 2023) as a key tool. We further clarify the relationship between W and the Fisher kernel, showing that a modified version of the Fisher kernel can be viewed as an approximation to W. Moreover, the matrix W itself can be interpreted as a reproducing kernel, which we refer to as the W-kernel. Based on this connection, we investigate the relation between the W-kernel formulation in the data space and the classical asymptotic formulation in the parameter space. We also introduce the matrix Z, which is effectively dual to W in the sense of PCA; this formulation provides another perspective on the relationship between W and classical asymptotic theory. In the appendixes, we explore approximate bootstrap methods for posterior means and show that projection onto the principal space of W facilitates frequentist evaluation when higher-order terms are included. In addition, we introduce incomplete Cholesky decomposition as an efficient method for computing the principal space of W and discuss the concept of representative subsets of observations.

PMID:42330490 | DOI:10.1162/NECO.a.1547

Phys Rev Lett. 2026 Jun 5;136(22):221801. doi: 10.1103/c1x7-f9wn.

ABSTRACT

The first measurements of the top- and antitop-quark differential production cross sections and the top-quark charge asymmetry in the forward region are presented, using proton-proton collision data collected by the LHCb experiment at a center-of-mass energy of 13 TeV corresponding to an integrated luminosity of 5.4 fb^{-1}. The total production cross sections of top and antitop quarks are also determined. Measurements are performed using the μ+b-jet final state within a fiducial region defined by b-jet p_{T,jet}>50 GeV and pseudorapidity 2.2<η_{jet}<4.0, with the muon from the W-boson decay required to have p_{T,μ}>25 GeV and 2.0<η_{μ}<4.5. The muon and b-jet system must satisfy p_{T}(μ+jet)>20 GeV. The measured integrated production cross sections for the top and antitop quarks are σ_{t}=0.95±0.04±0.08±0.02 pb, σ_{t[over ¯]}=0.81±0.03±0.07±0.02 pb, where the first uncertainty is statistical, the second systematic, and the third accounts for the luminosity uncertainty. The top-quark charge asymmetry is measured to be A_{C}^{t}=0.08±0.03±0.01, where the first uncertainty is statistical and the second is systematic. These results are consistent with next-to-leading order Standard Model predictions.

PMID:42330470 | DOI:10.1103/c1x7-f9wn

Sex Transm Dis. 2026 Jun 23. doi: 10.1097/OLQ.0000000000002381. Online ahead of print.

ABSTRACT

BACKGROUND: Testing for sexually transmitted infections (STIs) is a routine component of prenatal care. Treating partners is challenging and the inconsistency contributes to maternal reinfection and neonatal morbidity. This study evaluated documentation of partner treatment among pregnant women diagnosed with different STIs.

METHODS: This retrospective cohort study included pregnant women who received care at two safety-net hospitals in Harris County, TX, between 2019 and 2022. Electronic health records were reviewed for documented partner treatment among patients with chlamydia, gonorrhea, hepatitis B infection (HBV), or syphilis during pregnancy. Patients with chlamydia and gonorrhea are typically offered expedited partner therapy by physicians, whereas the local health department coordinates partner treatment of HBV and syphilis. Gaps in hospital and health department records were supplemented through brief patient interviews. Multivariable Poisson regression models with robust error variance examined associations between STI and physician counseling on partner treatment, adjusting for age, race and ethnicity, marital status, preferred language, and substance use. Adjusted relative risk (aRR) with 95% confidence intervals (CI) were calculated. P<0.05 was considered statistically significant.

RESULTS: Among 369 eligible patients, physician documentation of partner treatment was highest for patients with chlamydia only (54%), followed by gonorrhea only (46%), syphilis (43%), and lowest for HBV (1%). Documented barriers to partner treatment included lack of partner contact (gonorrhea only 75%, chlamydia only 43%, syphilis 34%) and partner refusal (HBV 43%). Physician counseling on partner treatment was documented for ≥80% of patients with STIs except HBV (56%, aRR=0.68 compared to chlamydia only, 95% CI 0.51-0.91). Sufficient prenatal care was associated with higher partner treatment for chlamydia only (67% vs. 45%, p=0.023).

CONCLUSIONS: Partner treatment and physician counseling vary by STI. Physician reliance on public health-managed partner treatment may hinder completion and sustain high rates of STIs during pregnancy.

PMID:42330427 | DOI:10.1097/OLQ.0000000000002381