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Search Results (22,948)

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Keywords = safety evaluations

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26 pages, 3665 KB  
Article
Electrochemical Performance of TiNb2O7 Nanofibers for Lithium-Ion Battery Anodes Using Flame-Retardant Electrolytes
by Seongwon Go, Hong Chen, Seul Lee, Garim Lee, Hye Seon Yoon, Minseung Kang and Chae-Ryong Cho
Materials 2026, 19(9), 1840; https://doi.org/10.3390/ma19091840 (registering DOI) - 29 Apr 2026
Abstract
This study demonstrates an electrode–electrolyte co-design strategy to address the long-standing performance–safety trade-off in lithium-ion batteries by integrating electrospun TiNb2O7 (TNO) nanofiber anodes with fluorinated flame-retardant electrolytes. The electrochemical compatibility of TNO was systematically evaluated over a wide voltage window [...] Read more.
This study demonstrates an electrode–electrolyte co-design strategy to address the long-standing performance–safety trade-off in lithium-ion batteries by integrating electrospun TiNb2O7 (TNO) nanofiber anodes with fluorinated flame-retardant electrolytes. The electrochemical compatibility of TNO was systematically evaluated over a wide voltage window (0.01–3.0 V) using a conventional carbonate electrolyte and two fluorinated systems (TFMAF and NOMAF). At low current densities, the fluorinated electrolytes deliver capacities comparable to those of the carbonate electrolyte, whereas the carbonate system exhibits superior rate capability at high current densities. Among the flame-retardant electrolytes, TFMAF shows slightly improved electrochemical performance, particularly in terms of rate capability and cycling stability. Elevated temperatures enhance ionic conductivity and reduce polarization across all systems, while low-temperature EIS/DRT analysis reveals distinct, electrolyte-dependent differences in interfacial resistance and charge-transfer behavior. Accelerating rate calorimetry confirms that the fluorinated electrolytes significantly improve thermal safety. Notably, NOMAF exhibits superior thermal stability and emerges as a more practical electrolyte candidate due to its enhanced safety and lower cost. Full article
(This article belongs to the Section Energy Materials)
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15 pages, 300 KB  
Article
Outpatient Parenteral Antimicrobial Therapy for Pseudomonas aeruginosa Infections: Effectiveness and Safety
by Paloma Suárez-Casillas, Marta Mejías-Trueba, Iris Martínez Alemany, Lola Navarro Amuedo, Julia Praena Segovia, Arístides de Alarcón González, Rafael Luque Márquez, Zaira R. Palacios-Baena, Juan Manuel Carmona-Caballero, José Manuel Sánchez Oliva, María Victoria Gil-Navarro, Manuel García Gutiérrez, Laura Herrera-Hidalgo, Manuel Poyato Borrego, Luis E. López-Cortés and José M. Cisneros
Pharmaceutics 2026, 18(5), 549; https://doi.org/10.3390/pharmaceutics18050549 (registering DOI) - 29 Apr 2026
Abstract
Objective: Given the increasing use of outpatient parenteral antimicrobial therapy (OPAT) and the clinical challenges posed by Pseudomonas aeruginosa infections, this study aimed to evaluate the effectiveness and safety of OPAT for the treatment of P. aeruginosa infections in a real-world cohort. Methods: [...] Read more.
Objective: Given the increasing use of outpatient parenteral antimicrobial therapy (OPAT) and the clinical challenges posed by Pseudomonas aeruginosa infections, this study aimed to evaluate the effectiveness and safety of OPAT for the treatment of P. aeruginosa infections in a real-world cohort. Methods: We conducted a prospective observational study with retrospective analysis including adult patients with P. aeruginosa infections treated within a multidisciplinary OPAT program shared by two tertiary hospitals between November 2012 and December 2024. Clinical characteristics, infection type, antimicrobial therapy, resistance patterns, source control, and clinical outcomes were recorded. Primary outcomes were treatment failure during OPAT and within 30 days after OPAT completion. Secondary outcomes included adverse events and vascular access complications. Bivariate and multivariable logistic regression analyses were performed to identify factors associated with treatment failure. Results: A total of 290 patients were included. The most frequent infections were bronchiectasis exacerbations (39.7%) and complicated urinary tract infections (15.2%). Most patients received monotherapy (72.8%), mainly ceftazidime, while 27.2% received combination therapy with a beta-lactam plus an aminoglycoside. Treatment failure occurred in 7.6% of patients during OPAT and in 15.5% within 30 days after OPAT completion, with an overall clinical success rate of 77%. Male sex and chronic obstructive pulmonary disease (COPD) were independently associated with failure during OPAT. At 30 days, higher Charlson comorbidity index, COPD exacerbation, and endovascular infection were associated with failure, whereas combination therapy was associated with a lower risk of failure. Antimicrobial-related adverse events were rare (3.2%). Conclusions: Our results support OPAT as an effective and safe strategy for managing P. aeruginosa infections in clinically stable patients. Patients with COPD, either as a comorbidity or during an exacerbation, and those with a higher Charlson score may require closer follow-up. Full article
(This article belongs to the Section Clinical Pharmaceutics)
21 pages, 7396 KB  
Article
Convolutional Neural Network for Specimen-Invariant Structural Health Monitoring of FRC Under Flexural Loading
by George M. Sapidis, Ioannis Kansizoglou, Maria C. Naoum, Nikos A. Papadopoulos, Konstantinos A. Tsintotas, Maristella E. Voutetaki and Antonios Gasteratos
Sensors 2026, 26(9), 2788; https://doi.org/10.3390/s26092788 (registering DOI) - 29 Apr 2026
Abstract
Reinforced Concrete (RC) structures experience progressive degradation over their service life due to mechanical loading and environmental exposure, leading to reduced bearing capacity and compromised structural safety. Incorporating discrete fibers into concrete mitigates crack propagation and enhances ductility, resulting in fiber-reinforced concrete (FRC) [...] Read more.
Reinforced Concrete (RC) structures experience progressive degradation over their service life due to mechanical loading and environmental exposure, leading to reduced bearing capacity and compromised structural safety. Incorporating discrete fibers into concrete mitigates crack propagation and enhances ductility, resulting in fiber-reinforced concrete (FRC) with superior fracture energy, durability, and sustainability characteristics. Despite these advantages, research on Structural Health Monitoring (SHM) techniques for FRC elements remains limited. The Electromechanical Impedance (EMI) method, which exploits piezoelectric transducers as both actuators and sensors, offers high sensitivity for detecting early-stage damage by monitoring variations in local mechanical impedance. This study investigates the effectiveness of a deep learning-enabled EMI framework for assessing the structural condition of FRC beams under flexural loading. A one-dimensional convolutional neural network (1D-CNN) is proposed to automatically extract salient features from high-frequency EMI signatures and classify structural health into three predefined states. The model is rigorously evaluated using specimen-invariant validation to ensure generalization across different FRC specimens, addressing a critical limitation of conventional cross-validation approaches in SHM research. Experimental tests on FRC beams instrumented with surface-bonded PZT transducers provide a dataset of 264 EMI responses for training and validation, enabling direct comparison between common and specimen-invariant validation schemes. The results demonstrate the superior robustness of the specimen-invariant approach and confirm the capability of the proposed 1D-CNN to identify flexural damage progression in FRC elements accurately. An ablation study further highlights the contribution of each architectural component to overall model performance. The findings underscore the potential of integrating EMI-based sensing with advanced deep learning models for reliable, automated, and scalable SHM of next-generation resilient concrete infrastructures. Full article
(This article belongs to the Special Issue Sensor-Based Structural Health Monitoring of Civil Infrastructure)
15 pages, 2868 KB  
Article
Study on Overburden Migration Law During Working Face Mining After Grouting Reconstruction of Unconsolidated Aquifer
by Peisen Zhang, Kaixuan Zhang, Lei Tu, Shubao Wu and Peng Xiao
Processes 2026, 14(9), 1446; https://doi.org/10.3390/pr14091446 (registering DOI) - 29 Apr 2026
Abstract
To clarify the migration and structural evolution of mining-induced overburden following grouting reconstruction of the Fourth Aquifer, the inner section of Panel 1022-2 in Wugou Coal Mine was taken as the engineering background. The evolution law of overburden movement and the development characteristics [...] Read more.
To clarify the migration and structural evolution of mining-induced overburden following grouting reconstruction of the Fourth Aquifer, the inner section of Panel 1022-2 in Wugou Coal Mine was taken as the engineering background. The evolution law of overburden movement and the development characteristics of the caving zone were systematically investigated via theoretical analysis, similar-material simulation, and numerical simulation. In addition, the maximum caving-zone height of Panel 1022-2 was calculated based on the measured caving-to-mining ratio of the adjacent Panel 1010-1. The results show that following grouting reconstruction of the Fourth Aquifer, the water inflow and permeability coefficient decreased significantly, the mining-induced water-body grade was classified as Grade III, and the required coal pillar type was converted from a waterproof safety coal (rock) pillar to an anti-collapse safety coal (rock) pillar. The bedrock failure morphology evolved sequentially from a symmetrical trapezoid to a stepped shape and finally to an asymmetrical saddle shape, with a maximum caving-zone height of 19.0 m, whereas the Fourth Aquifer evolved from fracture initiation and bed separation to asymmetrical overall subsidence. Overburden migration is jointly controlled by bedrock thickness and the mechanical properties of the unconsolidated layer, presenting a distinct three-stage evolution pattern. As the size of the reserved safety coal (rock) pillar decreases, the overburden failure mode changes from overall plastic failure under relatively thick bedrock, to semi-block failure with longitudinal fractures penetrating to the base of the Fourth Aquifer and transverse fractures and interlayer separation initiating inside the aquifer, and finally to intensified failure under thin-bedrock conditions. Based on field analogy with Panel 1010-1, the maximum caving-zone height of Panel 1022-2 was calculated to be 19.73 m, which is in good agreement with the numerical and similar-material simulation results, verifying the reliability of the three-stage overburden evolution law and the caving-zone height evaluation. Full article
(This article belongs to the Section Energy Systems)
30 pages, 2064 KB  
Review
Safety, In Vivo Fate, and Degradation of MOF Nanomedicines: Toward Translational Evaluation
by Xiaohong Jing, Yuqian Ma, Yi Liu and Xingbin Yin
Pharmaceutics 2026, 18(5), 548; https://doi.org/10.3390/pharmaceutics18050548 (registering DOI) - 29 Apr 2026
Abstract
Metal–organic frameworks (MOFs) are porous hybrid nanomaterials assembled from metal ions or clusters and organic ligands. Owing to their tunable structures, versatile compositions, and exceptional payload capacities, MOF-based systems have attracted increasing interest in drug delivery and theranostics. Yet, despite rapid progress in [...] Read more.
Metal–organic frameworks (MOFs) are porous hybrid nanomaterials assembled from metal ions or clusters and organic ligands. Owing to their tunable structures, versatile compositions, and exceptional payload capacities, MOF-based systems have attracted increasing interest in drug delivery and theranostics. Yet, despite rapid progress in efficacy-focused studies, translational evaluation remains limited by incomplete evidence on safety, in vivo fate (pharmacokinetics), and degradation. This review examines MOF nanomedicines through a three-element evidence-chain framework and a four-level material evaluation and substantiation (MES) grading system to relate commonly reported endpoints to development-relevant questions. Major degradation patterns across representative MOF families are summarized, and the influence of surface engineering on safety, in vivo fate, and degradation is discussed. Representative studies are re-examined to illustrate how evidence gaps in these dimensions may affect translational interpretation. Key priorities for the field include dose standardization, quantitative in vivo evaluation, harmonized degradation assays, long-term and repeat-dose studies, and more consistent formulation reporting. By integrating these issues into a unified evidence-chain framework, this review aims to support a more comparable, interpretable, and development-relevant evaluation of MOF nanomedicine research. Full article
(This article belongs to the Special Issue Metal–Organic Frameworks for Pharmaceutical Applications)
42 pages, 1489 KB  
Review
Natural Plant-Derived Compounds Targeting Oxidative Stress and Inflammation in NAFLD—Mechanisms and Repositioning Potential
by Rafailia-Eirini Theodorou, Nikiforos Vrettos and Panagiotis Theodosis-Nobelos
Curr. Issues Mol. Biol. 2026, 48(5), 465; https://doi.org/10.3390/cimb48050465 - 29 Apr 2026
Abstract
Non-alcoholic fatty liver disease (NAFLD) is the most common liver disease, with advanced stages potentially progressing to hepatocellular carcinoma. It is a multifactorial condition associated with metabolic syndrome, diabetes, and hormonal imbalance, leading to metabolic alterations that are intensified by inflammation. An important [...] Read more.
Non-alcoholic fatty liver disease (NAFLD) is the most common liver disease, with advanced stages potentially progressing to hepatocellular carcinoma. It is a multifactorial condition associated with metabolic syndrome, diabetes, and hormonal imbalance, leading to metabolic alterations that are intensified by inflammation. An important additional factor that amplifies these effects is oxidative stress, which interacts with inflammatory pathways and contributes to disease progression. This review evaluates evidence from in vitro, in vivo, and clinical studies on widely investigated natural compounds, including cinnamic acid, stilbene and quinone derivatives, coumarinoids, tannins, and miscellaneous phenol-containing compounds and alkaloids, focusing on their antioxidant, anti-inflammatory and multi-functional properties. These compounds have demonstrated beneficial effects such as reduction of lipid accumulation, improvement of insulin resistance, modulation of inflammatory cytokines (e.g., TNF-α, IL-6), and attenuation of oxidative stress markers, with several studies reporting improvements in liver enzymes and histological features of steatosis. The aim is to assess their potential to improve NAFLD beyond their established biological activities and to explore their repositioning potential as multi-targeted agents for complementary or second-line therapeutic strategies. Their plant-derived origin and broad therapeutic profiles suggest a favorable safety margin. However, further well-designed clinical studies are required to better define their efficacy, optimal dosing, pharmacokinetics and safety, as well as to clarify their mechanisms of action and their potential role in NAFLD management. Full article
21 pages, 3167 KB  
Article
Polysaccharide Extracted from Longan (Dimocarpus longan Lour.) as Novel Adjuvant to Boost Humoral and Cellular Immune Responses
by Da-Ping Xie, Zi-Hao Zhuang, Ming-Yu Jin, Ya-Hui Yu and Jing-Kun Yan
Int. J. Mol. Sci. 2026, 27(9), 3980; https://doi.org/10.3390/ijms27093980 - 29 Apr 2026
Abstract
Adjuvants, which enhance the effectiveness of antigens, are essential for vaccines against infectious or malignant diseases. Currently, the development of adjuvants encounters challenges as highly effective adjuvants tend to be highly toxic, whereas those with lower toxicity often lack efficacy. Polysaccharides have unique [...] Read more.
Adjuvants, which enhance the effectiveness of antigens, are essential for vaccines against infectious or malignant diseases. Currently, the development of adjuvants encounters challenges as highly effective adjuvants tend to be highly toxic, whereas those with lower toxicity often lack efficacy. Polysaccharides have unique advantages as adjuvants due to their multiple immunomodulatory activities and favorable safety profiles. In this study, longan polysaccharide (LP) was characterized physicochemically and identified as an effective adjuvant. LP, consisting of 96.44% glucose, was mainly linked by the α-1,6-glycosidic bond. In vitro experiments revealed that LP could induce the secretion of pro-inflammatory cytokines (TNF-α, IL12, and IL1β) and expression of co-stimulatory molecules (CD80 and CD86) through toll-like receptor 4 (TLR4) activation. More importantly, LP could promote antigen cross-presentation when formulated with a model antigen—ovalbumin (OVA). In vivo experiments indicated that the LP+OVA formulation could boost both humoral and cellular immune responses in immunized C57BL/6J mice. The histopathological evaluation of the major organs showed that LP+OVA was non-toxic. Therefore, our findings suggested that LP is an effective and safe adjuvant for vaccine development. Full article
(This article belongs to the Section Macromolecules)
29 pages, 1174 KB  
Systematic Review
Sustainability of Drone-Based Urban Air Mobility: A Systematic Review of Consensus and Controversies
by Yuchen Guo, Junming Zhao, Mingbo Wu, Xiangguo Peng, Yu Xia and Yankai Yu
Drones 2026, 10(5), 334; https://doi.org/10.3390/drones10050334 - 29 Apr 2026
Abstract
Drone-based Urban Air Mobility (UAM) shows immense potential in urban logistics and emergency response; however, evidence regarding its systemic sustainability remains fragmented. In a systematic review using the PRISMA methodology, this study analyzes 301 core articles to construct an evaluation framework spanning environmental, [...] Read more.
Drone-based Urban Air Mobility (UAM) shows immense potential in urban logistics and emergency response; however, evidence regarding its systemic sustainability remains fragmented. In a systematic review using the PRISMA methodology, this study analyzes 301 core articles to construct an evaluation framework spanning environmental, economic, social, and systemic effectiveness dimensions. Given technical similarities, electric Vertical Take-off and Landing (eVTOL) findings are integrated to anticipate operational challenges. Results highlight a clear consensus: drone delivery is time-efficient in high-sensitivity scenarios, though noise, equity, and safety remain critical bottlenecks. Meanwhile, deep controversies persist across some dimensions. Environmental benefits are highly context-dependent, contingent on operating models, battery life cycles, and clean energy proportions from a Life Cycle Assessment (LCA) perspective. Economically, a mismatch between high costs and low willingness to pay (WTP) necessitates optimized pricing strategies. Socially, public acceptance is sensitive to the balance between perceived benefits and risks. Furthermore, systemic effectiveness depends on the coupling between vertiports and ground infrastructure. Concluding that sustainable drone-based UAM is a multistakeholder systemic endeavor, we urge future research to prioritize LCA, pricing strategies, public acceptance surveys, and integrated air-ground coordination to resolve controversies and foster sustainable systems. Full article
(This article belongs to the Special Issue Urban Air Mobility Solutions: UAVs for Smarter Cities)
18 pages, 1117 KB  
Review
Management and Prediction of Acute Pancreatitis Severity Using AI: A Surgical Perspective
by Ioana Dumitrascu, Narcis Octavian Zarnescu, Giovanni Marchegiani, Alexandru Ilie, Eugenia Claudia Zarnescu and Radu Virgil Costea
Diagnostics 2026, 16(9), 1350; https://doi.org/10.3390/diagnostics16091350 - 29 Apr 2026
Abstract
Acute pancreatitis is a common inflammatory digestive disease with an unpredictable clinical course, ranging from self-limited forms to severe forms, associated with complications and increased mortality. Early identification of patients at risk of severe disease is particularly important from a surgical perspective, as [...] Read more.
Acute pancreatitis is a common inflammatory digestive disease with an unpredictable clinical course, ranging from self-limited forms to severe forms, associated with complications and increased mortality. Early identification of patients at risk of severe disease is particularly important from a surgical perspective, as it has a significant impact on subsequent management. Traditional severity scores, such as APACHE (Acute Physiology And Chronic Health Evaluation) II and BISAP (Bedside Index for Severity in Acute Pancreatitis), remain widely used, but their rigid structure and delayed applicability may limit initial risk assessment. In this review we highlight the evolving role of artificial intelligence in predicting the severity of acute pancreatitis and supporting clinical decision-making, with a focus on surgical management. Recent advances show that data-driven models could improve early risk assessment compared to traditional methods. Although their potential clinical benefits are becoming increasingly clear, real-world implementation remains limited. Initial results are encouraging, but important questions regarding reliability, safety, and integration into clinical practice still need to be addressed. Full article
(This article belongs to the Special Issue Advances in the Diagnosis and Management of Acute Pancreatitis)
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16 pages, 407 KB  
Systematic Review
Efficacy of Non-Invasive Brain Stimulation in Improving Working Memory in Children and Adolescents with Attention-Deficit/Hyperactivity Disorder: A Systematic Review
by Wilson Alexander Zambrano Vélez, Johanna Lilibeth Alcívar Ponce, Walter Gonzalo Bailón Bailón, Harol Marcial Castillo del Valle and Rocisela Adriana Baquerizo Quirumbay
Brain Sci. 2026, 16(5), 480; https://doi.org/10.3390/brainsci16050480 - 29 Apr 2026
Abstract
Background/Objectives: Attention-Deficit/Hyperactivity Disorder (ADHD) is associated with working memory deficits linked to frontoparietal alterations. Non-invasive brain stimulation (NIBS) is a potential intervention to modulate neuroplasticity and improve this executive function. In this study, we aimed to evaluate the clinical efficacy of non-invasive [...] Read more.
Background/Objectives: Attention-Deficit/Hyperactivity Disorder (ADHD) is associated with working memory deficits linked to frontoparietal alterations. Non-invasive brain stimulation (NIBS) is a potential intervention to modulate neuroplasticity and improve this executive function. In this study, we aimed to evaluate the clinical efficacy of non-invasive brain stimulation techniques (tDCS/rTMS) for strengthening working memory in children and adolescents with ADHD. Methods: This systematic review adhered to the PRISMA 2020 guidelines, with a search of Scopus and Web of Science conducted to identify relevant studies published between 2011 and 2026. Eligibility criteria, defined a priori, included original empirical studies (RCTs and quasi-experimental designs) focusing on pediatric populations (≤18 years) diagnosed with ADHD. Eligible interventions involved tDCS or rTMS with explicit working memory outcomes. Only peer-reviewed articles published in English or Spanish were included. Reviews, case reports, and studies exclusive to adults were excluded. Data on application parameters, durability, and safety were extracted for narrative synthesis. Results: Six studies met the criteria. Both tDCS and rTMS targeting the left dorsolateral prefrontal cortex showed improvements in working memory, particularly in executive components measured using digit span backward and N-back tasks. High-frequency rTMS (10 Hz) with repeated sessions showed more consistent effects, while tDCS showed modest and variable improvements. Evidence regarding long-term effects was limited. Both techniques were well-tolerated, with mild and transient adverse events. Conclusions: NIBS shows promise as a complementary intervention to improve working memory in pediatric ADHD; however, current evidence is limited. Larger, standardized, longitudinal trials are required to confirm its efficacy and clinical utility. Full article
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29 pages, 8121 KB  
Systematic Review
Immersive Technologies for Occupational Safety in Horizontal Transportation Construction: A Systematic Review
by Trevor Neece, Mason Smetana and Lev Khazanovich
Appl. Sci. 2026, 16(9), 4349; https://doi.org/10.3390/app16094349 - 29 Apr 2026
Abstract
The construction industry remains among the most hazardous, with workers in horizontal transportation infrastructure facing additional risks from dynamic work zones, live traffic exposure, and variable environmental conditions. Immersive technologies such as Virtual Reality (VR) and Augmented Reality (AR) offer new approaches to [...] Read more.
The construction industry remains among the most hazardous, with workers in horizontal transportation infrastructure facing additional risks from dynamic work zones, live traffic exposure, and variable environmental conditions. Immersive technologies such as Virtual Reality (VR) and Augmented Reality (AR) offer new approaches to accident analysis and prevention, yet their applications toward improving occupational safety in transportation construction have not been comprehensively reviewed. This paper presents a systematic review of 54 studies published between 2016 and 2025 collected from two online databases (Transportation Research International Documentation and Web of Science). This review synthesizes how immersive technologies contribute to occupational risk assessment, safety training, and real-time hazard monitoring in the construction of roads, bridges, tunnels, and work zones. Each study is classified across two dimensions: the immersive medium (VR, AR, etc.) and the operational context within the construction lifecycle (onsite tools, offsite monitoring and planning, simulation-based analysis, and workforce education). This dual classification is the first to systematically map immersive technology applications for occupational safety, specifically within horizontal transportation infrastructure. The findings of this review demonstrate the unique use cases of each immersive medium, revealing that VR is primarily used for controlled experimentation and full-immersion remote analysis, whereas AR and handheld devices are preferred for field-deployed applications. Despite these promising capabilities, widespread adoption remains limited by hardware constraints, challenging field conditions, and organizational resistance. This suggests that future work should focus on safety systems tested in real-world settings and rigorously evaluated by domain experts to enable their integration into standard workplace risk management practices. Full article
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20 pages, 2207 KB  
Article
Critical Benchmark Validation of the Core Physics Multigroup Cross-Section Library TPEX
by Ying Chen, Haicheng Wu, Lili Wen, Yue Xiao, Jinchao Zhang, Qian Zhang, Xiaofei Wu and Huanyu Zhang
Energies 2026, 19(9), 2143; https://doi.org/10.3390/en19092143 - 29 Apr 2026
Abstract
Core physics multigroup cross-section libraries provide essential cross-section and burnup data for reactor neutron physics calculations, serving as a fundamental prerequisite for reactor physics analysis. The China Nuclear Data Center has developed the TPEX multigroup cross-section library for pressurized water reactors (PWRs) based [...] Read more.
Core physics multigroup cross-section libraries provide essential cross-section and burnup data for reactor neutron physics calculations, serving as a fundamental prerequisite for reactor physics analysis. The China Nuclear Data Center has developed the TPEX multigroup cross-section library for pressurized water reactors (PWRs) based on the Chinese Evaluated Nuclear Data Library CENDL-3.2. A systematic critical benchmark validation of the newly developed TPEX library has been performed. To verify its applicability and accuracy, the validation has been conducted against 131 critical benchmark experiments from the International Criticality Safety Benchmark Evaluation Project (ICSBEP 2006) and the WIMS-D library update project. The calculated effective multiplication factors (keff) are compared with the experimental values, results from equivalent multigroup libraries, and reference solutions from Monte Carlo code. The results indicate that the absolute average deviations between the calculated keff values using the TPEX library and the experimental measurements are 280 pcm for the uranium solution experiments, 410 pcm for the plutonium solution experiments, 10 pcm for the uranium metal lattice experiments, 20 pcm for the uranium dioxide lattice experiments, 22 pcm for the MOX fuel lattice experiments, and 150 pcm for the LCT001 uranium oxide assembly experiments. Accordingly, the TPEX library demonstrates excellent performance in reactivity predictions for PWRs. Full article
23 pages, 6651 KB  
Article
An Integrated In Vitro and In Silico Approach Demonstrates Promising Anticancer Potential of Novel Cyclopenta[d]pyrimidine Derivatives
by Valmik Sopan Aware, Shreya Rajesh Rao, Sanjay Pundalik Khairnar, Arati Prabhu, Hetal Abhay Shah and Sonal M. Manohar
Sci. Pharm. 2026, 94(2), 33; https://doi.org/10.3390/scipharm94020033 - 29 Apr 2026
Abstract
Background: Cancer is a leading cause of mortality worldwide. Discovery of small molecules as anticancer agents is an active area of research, as these molecules possess the remarkable ability to interact with specific targets within cancer cells. Objectives: In vitro anticancer activity of [...] Read more.
Background: Cancer is a leading cause of mortality worldwide. Discovery of small molecules as anticancer agents is an active area of research, as these molecules possess the remarkable ability to interact with specific targets within cancer cells. Objectives: In vitro anticancer activity of six hit derivatives from a series of 2-phenyl-substituted 4-amino–6, 7-dihydro-5H-cyclopenta[d]pyrimidines was tested against human cancer cell lines, viz., A549 (human lung cancer) and A431 (human skin cancer). Methods: Cytotoxicity was evaluated for six hits by the standard MTT assay. Further, their effect on clonogenic potential and cell cycle was tested using colony forming assay and flow cytometric analysis, respectively. Apoptosis-inducing potential was confirmed using Caspase-3/7 Glo assay and detection of cleaved caspase-3 by immunofluorescence. The effect on cell migration was tested using a wound healing assay. Target analysis, Molecular docking and ADMET simulations were performed to identify molecular targets, interactions and assess pharmacokinetic profiles. Results: Specific derivatives showed good to moderate cytotoxicity against A549 and A431 (with average IC50 in the range of ~30 µM), and these hits led to apoptosis and G1 arrest in these cell lines, respectively. Furthermore, identified hits inhibited cell migration in A549 cells. Computational consensus target analysis identified EGFR and CDK2 as high-confidence targets. Docking studies indicated favorable interactions and stability, whereas the ADMET analysis confirmed the drug-likeness and optimal pharmacokinetic and safety profiles of the small molecules. Conclusions: Our current study demonstrates the anticancer potential of novel pyrimidine derivatives. We envisage the use of these small molecules as promising anticancer agents, particularly in skin and non-small cell lung cancer. Full article
(This article belongs to the Special Issue Pharmaceutical Applications of Heterocyclic Compounds)
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38 pages, 3263 KB  
Article
Thiazolyl-Methylthio-1,3,4-Thiadiazole Hybrids as Halicin Analogues with Antimicrobial and Antibiofilm Activities: Chemical Development, Biological Assessment, and 2D-QSAR Study
by Daniel Ungureanu, Gabriel Marc, Mihaela Niculina Duma, Dan Cristian Vodnar, Gheorghe-Adrian Martău, Laurian Vlase, Adrian Pîrnău, Brîndușa Tiperciuc, Cristina Moldovan, Ioana Ionuț, Anca Stana, Ilioara Oniga and Ovidiu Oniga
Antibiotics 2026, 15(5), 448; https://doi.org/10.3390/antibiotics15050448 - 29 Apr 2026
Abstract
Background/Objectives: The purpose of this study was the chemical design, synthesis, and evaluation of the antimicrobial and antibiofilm potentials of 20 novel thiazolyl-methylthio-thiadiazole hybrid compounds (6aj and 8aj). Methods: The compounds were designed as structural [...] Read more.
Background/Objectives: The purpose of this study was the chemical design, synthesis, and evaluation of the antimicrobial and antibiofilm potentials of 20 novel thiazolyl-methylthio-thiadiazole hybrid compounds (6aj and 8aj). Methods: The compounds were designed as structural analogues of halicin with two points of variation and were synthesized through a process with multiple condensation steps. The compounds were evaluated in vitro through MIC determinations for the antimicrobial activity and percentage of biofilm inhibition, and in silico, respectively, through molecular docking, druggability, and ADMETox prediction. A 2D-QSAR study was conducted for antimicrobial activity using the Free-Wilson model. Results: In terms of antibacterial activity, all compounds displayed important activity on the tested strains (MICs = 15.62–250 μg/mL), except against Staphylococcus aureus. Regarding the antifungal activity, the effect against Candida albicans was similar to fluconazole in most cases (MIC = 15.62 μg/mL). With respect to the antibiofilm activity, the most effective activity was registered against the Pseudomonas aeruginosa biofilm. The in vitro results for the antibacterial activity against Escherichia coli were correlated with the observations drawn in the molecular docking study on the ATPase domain of the GyrB subunit of E. coli. The in silico predictions of the molecular properties concluded that all compounds have good druggability properties, while the ADMETox predictions concluded that the compounds could have low gastrointestinal absorption and blood–brain barrier permeation capacity, but raised safety flags (e.g., hepatotoxicity and high acute oral toxicity). The 2D-QSAR study concluded that the thiazolyl-methylthio-thiadiazole scaffold had the highest contribution to antimicrobial activity in almost all cases. Conclusions: The two series of compounds highlight the impact of structural modulations of the scaffold and its substituents on the investigated biological activities. Full article
(This article belongs to the Special Issue Antibiotic Synthesis, 2nd Edition)
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Review
Operon™ Platform-Enabled for Cardiometabolic Biomarker Screening and Precision Treatment Strategies: A Type 2 Diabetes-Centered Review with Cardiovascular Extension
by Ian Jenkins, Krista Casazza, Vaishnavi Narayan, Waldemar Lernhardt, Valentina Savich, Jayson Uffens, Pedro Gutierrez-Castrellon and Jonathan R. T. Lakey
Int. J. Mol. Sci. 2026, 27(9), 3969; https://doi.org/10.3390/ijms27093969 - 29 Apr 2026
Abstract
Cardiometabolic diseases, encompassing obesity, insulin resistance, type 2 diabetes (T2D), metabolic dysfunction-associated steatotic liver disease (MASLD), hypertension, and atherosclerotic cardiovascular disease (ASCVD), represent a vast continuum driven by multi-organ network dysregulation. Clinical risk assessment remains dominated by late-stage measures (e.g., fasting glucose, HbA1c, [...] Read more.
Cardiometabolic diseases, encompassing obesity, insulin resistance, type 2 diabetes (T2D), metabolic dysfunction-associated steatotic liver disease (MASLD), hypertension, and atherosclerotic cardiovascular disease (ASCVD), represent a vast continuum driven by multi-organ network dysregulation. Clinical risk assessment remains dominated by late-stage measures (e.g., fasting glucose, HbA1c, standard lipids). While these assessments predominate the literature and clinical trial endpoints, each incompletely capture early mechanistic risk, inter-individual heterogeneity, and differential response to interventions. Multiomics (genomics, epigenomics, transcriptomics, proteomics, metabolomics, lipidomics, microbiomics, and extracellular vesicle/exosome cargo profiling) expands the biomarker landscape but introduces translational barriers: high dimensionality, cohort heterogeneity, limited causal inference, and insufficient validation pipelines. AI-driven systems biology platforms can support cardiometabolic biomarker discovery and therapeutic translation by enabling systems-level biological inference across heterogeneous datasets, prioritizing mechanism and traceability over purely correlation-based models. GATC Health’s Operon™ platform is described as a proprietary, AI-driven internal scientific computing platform designed to support therapeutic discovery and development decision-making across the pharmaceutical lifecycle, including evaluation of drug efficacy, safety, off-target effects, pharmacokinetics (PK), pharmacodynamics (PD), and overall development risk. Operon evolved from earlier generations of GATC Health’s internal multiomic modeling systems (formerly referred to as the Multiomics Advanced Technology, MAT) and incorporates expanded data types, orchestration layers, validation workflows, and productization frameworks. Operon is operated by GATC scientists and generates structured, productized outputs (e.g., formal assessments, analyses, and decision frameworks) that are reviewed by experts. Operon methodologies have undergone internal validation and independent academic evaluation under blinded conditions, with reported classification performance (true positive rate 86% and true negative rate 91%) in controlled evaluation settings; these performance metrics should not be interpreted as guarantees of clinical success. This review provides a T2D-centered cardiometabolic biomarker landscape with cardiovascular extension and outlines how Operon-enabled multiomic integration and scenario-based simulation can support early screening, endotype stratification, mechanistic interpretation, and precision intervention design, including AI-guided polypharmacology strategies. Full article
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