NITTE

The Developmental Origins of Health and Disease (DOHaD) hypothesis asserts that detrimental prenatal conditions, such as dietary deficiencies, may lead to enduring health consequences. Perinatal undernutrition, an important concern during fetal development, may affect growth and metabolic programming, resulting in lasting health implications. Maternal nutrition is crucial in modulating fetal endocrine systems and metabolic functions, influencing the development, blood circulation, and nutrient absorption. The present study examines the impact of perinatal undernutrition on the composition of gut microbiota and metabolite levels in offspring of undernourished dams, using an Albino Wistar rat model. Furthermore, we investigated the combined impact of astaxanthin (AsX) and docosahexaenoic acid (DHA) supplementation on cardiometabolic outcomes in these progenies. Astaxanthin, a powerful antioxidant, and DHA, an omega-3 fatty acid, have shown the ability to favorably alter the gut flora and metabolic pathways. The direct influence of AsX on gut microbiota remains unexplored, whereas DHA’s role in fostering beneficial microbes and regulating metabolite production is well documented. The current study used metabolomics and metagenomics to investigate the intricate relationship between metabolites and gut microbiota in health and disease, offering insights into fetal programming and possible strategies to improve offspring health. The results highlight the need to address perinatal undernutrition and enhance gut health through targeted dietary interventions to improve long-term health outcomes.

The adsorption of hazardous volatile organic compounds (VOCs) such as trichloroethylene and tetrachloroethylene is critical for environmental safety and public health. The present study investigates the potential application of hydrogenated β-phosphogalinane nanosheet, a novel 2D buckled material composed of alternating phosphorus and gallium atoms for the adsorption of trichloroethylene and tetrachloroethylene. Using first-principles density functional theory (DFT) calculations, the adsorption behaviour is systematically analysed, Mulliken charge transfer mechanisms, electronic property modulations of β-phosphogalinane upon interaction with the above VOCs at hollow, parallel, and valley site orientations are explored and reported. The calculated adsorption energies range from − 0.307 eV to − 0.525 eV, confirming physisorption, which is suitable for sensor reusability. Notably, a maximum bandgap reduction of 68.96

The pervasive corrosion of mild steel in acidic media poses a significant challenge in various industrial applications. While existing synthetic corrosion inhibitors are effective, their high cost and environmental toxicity necessitate the development of more sustainable alternatives. In this study, we present a novel approach to corrosion mitigation employing a porous nanocarbon synthesized from mango kernels, a sustainable source of agricultural waste. The CNS inhibitor was synthesized via pyrolysis at 800 °C, yielding a high surface area (1090.2 m2 g-1) as confirmed by BET analysis. FE-SEM revealed a well-developed spherical morphology with an average particle size of 60-70 nm. The corrosion inhibition efficiency of CNS was evaluated for mild steel in 1 M HCl using a combination of electrochemical techniques, including open circuit potential, potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy. The CNS derived from waste mango kernels, exhibited excellent inhibition performance, achieving an efficiency of up to 87.1% at 800 ppm. PDP results revealed a mixed-type inhibition mechanism with suppression in both anodic and cathodic reactions. The thermodynamic parameter, adsorption free energy () of about -20.0 kJ mol-1, indicates a spontaneous process and predominantly physical adsorption. Adsorption behavior was consistent with the Langmuir isotherm model. Surface analyses using SEM, EDS, optical profilometry, and water contact angle measurements corroborated the formation of a protective inhibitor film on the steel surface. These findings highlight the potential of bio-waste-derived materials as a sustainable and environmentally benign corrosion inhibitor for mild steel in acidic environments.

BackgroundThe efficacy of endodontic therapy is critically dependent on effective irrigation, which facilitates the removal of debris and biofilm from anatomical regions inaccessible to mechanical instrumentation. Computational Fluid Dynamics (CFD) offers an in silico framework for analyzing irrigant flow dynamics and wall shear stress distribution across varying needle designs and canal morphologies.MethodsThis systematic review was conducted in accordance with PRISMA 2020 guidelines and registered on the Open Science Framework (DOI: 10.17605/OSF.IO/CYNME). A comprehensive search of PubMed, Scopus, and Web of Science through September 2025 identified CFD studies evaluating syringe-based irrigation with diverse needle configurations. Inclusion criteria encompassed in silico investigations assessing WSS within simulated or extracted root canal systems. Data regarding needle type, flow parameters, apical preparation size, and shear stress outcomes were extracted and synthesized qualitatively.ResultsOf the 151 records initially identified, 36 studies met the eligibility criteria, and 10 CFD studies provided needle-specific WSS data. Across these models, open-ended needles consistently produced the highest and most apically concentrated WSS and apical pressure, whereas side-vented needles yielded moderate WSS with comparatively lower pressure. Double side-vented and modified multi-outlet designs demonstrated a reduction in peak stress while enhancing wall coverage. Smaller apical preparations and narrow canal tapers were associated with elevated WSS, while larger preparations attenuated WSS and facilitated smoother flow dynamics. These trends are consolidated within a structured evidence map and a heatmap summarizing the directionality and relative magnitude of WSS across studies.ConclusionsCFD-based evidence highlights the critical influence of needle geometry and canal morphology on irrigation efficacy and safety. Side-vented needles emerge as the most clinically balanced configuration, while open-ended designs warrant cautious application. Advancing the standardization of CFD protocols and integrating anatomically realistic canal models are imperative for improving translational applicability and informing evidence-based irrigation strategies in contemporary endodontic practice.Systematic Review Registrationhttps://doi.org/10.17605/OSF.IO/CYNME.

Breast cancer heterogeneity and resistance motivate the development of polypharmacological agents that engage multiple oncogenic nodes within a single chemotype. We designed and evaluated 64 coumarin–pyrimidine hybrids—organized into hydroxy- and sulfhydryl-pyrimidine series—against PARP-1, EGFR, HER2, and BCL-2 using an integrated in silico workflow. Molecular docking provided primary ranking and top docking affinities reached − 8.7 kcal/mol for PARP-1, − 10.6 kcal/mol for EGFR, − 10.1 kcal/mol for HER2, and − 8.1 kcal/mol for BCL-2, exceeding the reference ligands (olaparib − 6.2; erlotinib − 7.3; lapatinib − 6.9; doxorubicin − 7.0 kcal/mol). Molecular dynamics (MD) simulations (200 ns) were used to assess pose persistence and protein compactness. MM-GBSA rescoring on MD snapshots refined binding energetics; MM-GBSA ΔG_bind values were as favorable as − 51.10 kcal/mol (5 m–EGFR) and − 50.94 kcal/mol (9 s–HER2). Time-resolved MM-PBSA profiles monitored the stability of binding free energy along trajectories, and pharmacophore modeling rationalized key interaction features. Hydroxy-pyrimidines generally outperformed sulfhydryl analogues at PARP-1 and in kinase pockets, with para electron-withdrawing and heteroaryl substituents strengthening hinge-directed hydrogen bonding, π-stacking, and lipophilic packing. Four complexes—5 h–4R6E (PARP-1), 6f–1M17 (EGFR), 9 s–3RCD (HER2), 10d–4IEH (BCL-2)—showed consistent performance across methods, characterized by low MD fluctuations, compact radius-of-gyration ranges, persistent hydrogen bonds, and persistently favorable MM-PBSA energy profiles. Time-averaged MM-PBSA binding free energies were approximately − 140 to − 160 kJ/mol across the four systems. In silico ADMET supported their developability with molecule-specific considerations: 5 h (potent, but low predicted oral bioavailability), 6f (drug-like, predicted gastrointestinal absorption and potential blood–brain barrier penetration), 9 s (balanced profile with predicted BCRP (breast cancer resistance protein) interaction), and 10d (strong binding with hepatotoxicity alerts to de-risk). These findings nominate 5 h, 6f, 9 s, and 10d as prioritized computational leads for synthesis and experimental validation in relevant breast cancer models.