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22 pages, 3975 KB  
Article
Projected Future Trends in Runoff and Sediment Transport in Typical Rivers of the Yellow River Basin, China
by Beilei Liu, Yongbin Wei, Chuanming Wang, Xiaorong Chen, Pan Wang, Jianye Ma and Peng Li
Water 2026, 18(3), 421; https://doi.org/10.3390/w18030421 - 5 Feb 2026
Abstract
This study systematically evaluated the response mechanisms of water and sediment processes in the Kuye River Basin to climate change and human activities from 2023 to 2053 by integrating multi-source climate scenarios (CMIP5 models), land-use change projections (based on the Markov chain model), [...] Read more.
This study systematically evaluated the response mechanisms of water and sediment processes in the Kuye River Basin to climate change and human activities from 2023 to 2053 by integrating multi-source climate scenarios (CMIP5 models), land-use change projections (based on the Markov chain model), and a distributed hydrological model (SWAT model). The results indicate that under the RCP8.5 high-emission scenario, annual precipitation in the basin shows a non-significant increasing trend but with intensified interannual variability. Spatially, precipitation exhibits a pattern of increasing from northwest to southeast, with a marked decadal transition occurring around 2043. Land-use structure undergoes significant transformation, with construction land projected to account for 30.54% of the total basin area by 2050, while grassland and cropland continue to decline. Water and sediment processes display distinct phased characteristics: a fluctuating adjustment phase (2023–2033), a relatively stable phase (2034–2043), and a sharp growth phase (2044–2053). Parameter sensitivity analysis identifies the curve number (CN2) and soil bulk density (SOL_BD) as key regulatory parameters, revealing the synergistic mechanism by which land-use changes amplify climatic effects through alterations in surface properties. Based on the findings, an adaptive watershed management framework is proposed, encompassing dynamic water resource regulation, spatial zoning, targeted erosion control, and iterative scientific management. Particular emphasis is placed on addressing hydrological transition risks around 2043 and promoting low-impact development practices in high-erosion areas. This study provides a scientific basis for the integrated management of water and soil resources in the context of ecological conservation and high-quality development in the Yellow River Basin. The methodology developed herein offers a valuable reference for predicting water and sediment processes and implementing adaptive management in similar semi-arid basins. Full article
(This article belongs to the Special Issue Soil Erosion and Soil and Water Conservation, 2nd Edition)
23 pages, 5821 KB  
Article
Double-Sided Illumination Grating-Coupled Surface Plasmon Resonance Sensors Using Direct Optical Discs
by Wisansaya Jaikeandee, Asad Ullah Hil Gulib, Taeyul Choi and Richard Z. Zhang
Materials 2026, 19(3), 603; https://doi.org/10.3390/ma19030603 - 4 Feb 2026
Abstract
Commercial optical discs are used as low-cost grating substrates for fabricating grating-coupled surface plasmon resonance (GC-SPR) sensors, and the effects of front-side and back-side illumination are systematically compared. Three different discs were used as grating substrates with grating periods (Λ) of 322 ± [...] Read more.
Commercial optical discs are used as low-cost grating substrates for fabricating grating-coupled surface plasmon resonance (GC-SPR) sensors, and the effects of front-side and back-side illumination are systematically compared. Three different discs were used as grating substrates with grating periods (Λ) of 322 ± 5.2 nm for BD-R, 805 ± 7.5 nm for DVD-R, and 1.582 ± 0.013 µm for CD-R. Silver (Ag) and copper (Cu) films were deposited by magnetron sputtering to form plasmonic gratings. The shallow grating height of BD-R supported continuous metal coverage, while the deeper DVD-R and CD-R grooves resulted in a less continuous layer. Plasmonic responses were measured using wavelength-modulated SPR spectroscopy and predicted with rigorous coupled wave analysis (RCWA). Ag-coated gratings produced sharper and more clearly identifiable resonances than Cu-coated gratings, which exhibited broader due to stronger damping. Front-side illumination produced stronger and more reproducible SPR excitation across all disc types, whereas back-side illumination resulted in more complex spectra as light propagates through the polycarbonate layer. Refractive index sensitivities based using Ag-coated discs of 394, 321, and 290 nm/RIU were obtained for CD-R, BD-R, and DVD-R, respectively. The results clarify the influence of fabrication strategy, illumination geometry, and disc grating geometry on resonance quality and sensitivity in low-cost optical disc-based GC-SPR sensors. Full article
(This article belongs to the Section Optical and Photonic Materials)
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28 pages, 16686 KB  
Article
Reverse Vaccinology and Immune Simulation of a Novel Multiepitope Vaccine Targeting Brucella Virulence
by Mostafa F. Abushahba
Biologics 2026, 6(1), 6; https://doi.org/10.3390/biologics6010006 - 3 Feb 2026
Viewed by 36
Abstract
Background/Objectives: Brucella is a major global One Health threat, causing an estimated 2.1 million human infections and substantial livestock losses annually, with no vaccine currently available for humans, underscoring the urgent need for a safe and effective vaccine. Methods: Employing a [...] Read more.
Background/Objectives: Brucella is a major global One Health threat, causing an estimated 2.1 million human infections and substantial livestock losses annually, with no vaccine currently available for humans, underscoring the urgent need for a safe and effective vaccine. Methods: Employing a reverse vaccinology approach, a novel 175-mer multiepitope vaccine (Mvax) targeting Brucella FrpB was computationally designed in this study, incorporating two B-cell, two MHC class I (MHC-I), and three MHC class II (MHC-II) epitopes selected for their high predicted antigenicity, safety, and IFN-γ-inducing potential. Human β-defensin-3 (hBD3) was fused to the N-terminus as an adjuvant, followed by comprehensive in silico evaluation of the construct. Results: Population coverage analysis predicted 99.59% global MHC class I/II coverage for selected epitopes. In silico analyses predicted that Mvax has high solubility (Protein-SOL score: 0.808), a high antigenicity score (VaxiJen: 1.06), and a negative GRAVY index (−0.881), indicating favorable predicted physicochemical characteristics. iMODS, CABS-Flex 3, and molecular dynamics simulations suggested theoretical stability trends for the modeled vaccine complexes. C-ImmSim immune simulations further predicted elevated Th1 cell populations and associated cytokines (IL-12, IFN-γ, IL-2) following both single and multiple simulated Mvax exposures. Conclusions: The computational analyses described here provide a theoretical modeling basis for an antivirulence multi-epitope vaccine design against human brucellosis, with predicted metrics and simulated immune responses requiring empirical validation. Full article
(This article belongs to the Section Vaccines)
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17 pages, 10139 KB  
Article
Curcumin-Based Tri-Allyl Derivative for Bismaleimide Resins: Synergistic Modulation of Thermal Stability and Fire Safety
by Hui Liu, Teresa Olszewska and Hao Liu
Polymers 2026, 18(3), 399; https://doi.org/10.3390/polym18030399 - 3 Feb 2026
Viewed by 47
Abstract
Bio-based bismaleimide (BMI) resins can reduce environmental impact and impart intrinsic flame retardancy, but achieving a high glass transition temperature (Tg) remains challenging. Here, we replace the conventional petrochemical co-monomer O,O′-diallyl bisphenol A (DABPA) with a synthesized tri-allyl derivative of curcumin [...] Read more.
Bio-based bismaleimide (BMI) resins can reduce environmental impact and impart intrinsic flame retardancy, but achieving a high glass transition temperature (Tg) remains challenging. Here, we replace the conventional petrochemical co-monomer O,O′-diallyl bisphenol A (DABPA) with a synthesized tri-allyl derivative of curcumin (AEC) in 4,4′-bismaleimidodiphenylmethane (BDM)-based resins. The AEC monomer, synthesized via exhaustive O- and C-alkylation of curcumin, acts as a trifunctional crosslinker. By systematically varying the imide:allyl molar ratio, we optimized the network properties. We optimize the network’s thermal and fire-safety properties. The optimized formulation (BDM: AEC = 1:0.87, denoted BA-0.87) yields 43.06% char at 800 °C and reduces the peak heat release rate (PHRR) by 13.2% compared to the conventional BDM/DABPA control (BD-0.87). Meanwhile, BA-0.87 passes UL-94 V-0 with no dripping and attains a Tg above 400 °C—nearly 100 °C higher than BD-0.87. These enhancements arise from curcumin’s rigid conjugated structure, which increases crosslink density and promotes char formation during decomposition. Our work demonstrates a viable, bio-derived pathway to engineer BMI resins that simultaneously improve thermal stability and intrinsic flame retardancy. Such resins are promising for demanding aerospace and high-temperature electronic applications that require both fire safety and stability. Full article
(This article belongs to the Section Biobased and Biodegradable Polymers)
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23 pages, 6427 KB  
Article
Assessment of Biophilic Design in Educational Corridors and Stairwells Using fNIRS and GSR with Generative AI Stimuli
by Ji-Yeon Kim and Sung-Jun Park
Sensors 2026, 26(3), 985; https://doi.org/10.3390/s26030985 - 3 Feb 2026
Viewed by 30
Abstract
In contemporary educational spaces, circulation spaces such as corridors and stairwells are central to students’ daily experience, yet their capacity to serve as therapeutic environments remains underexplored. This study quantitatively evaluated the physiological and neurocognitive impacts of Biophilic Design (BD) in these circulation [...] Read more.
In contemporary educational spaces, circulation spaces such as corridors and stairwells are central to students’ daily experience, yet their capacity to serve as therapeutic environments remains underexplored. This study quantitatively evaluated the physiological and neurocognitive impacts of Biophilic Design (BD) in these circulation spaces. Thirty university students experienced immersive virtual scenarios of corridors and stairwells that integrated four BD elements—weather & view, plants & landscape, material & texture, and forms & shapes—while prefrontal cortex (PFC) activity and stress responses were simultaneously captured using functional Near-Infrared Spectroscopy (fNIRS) and Galvanic Skin Response (GSR). Results showed that BD conditions produced significantly greater stress reduction, reflected in lower GSR, compared with non-BD conditions. fNIRS analyses further indicated enhanced PFC activation, with spatially differentiated patterns that varied by circulation space type and by specific BD elements. Collectively, these findings offer empirical neurophysiological evidence that applying BD to educational circulation spaces can mitigate stress and foster psychological stability, thereby providing a robust basis for evidence-based strategies to create healthier, cognitively supportive learning environments. Full article
(This article belongs to the Special Issue Intelligent Sensors and Artificial Intelligence in Building)
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14 pages, 625 KB  
Article
Machine Learning-Based Identification of Functional Dysregulation Characteristics in Core Brain Networks of Adolescents with Bipolar Disorder Using Task-fMRI
by Peishan Dai, Ting Hu, Kaineng Huang, Qiongpu Chen, Shenghui Liao, Alessandro Grecucci, Qian Xiao, Xiaoping Yi and Bihong T. Chen
Diagnostics 2026, 16(3), 466; https://doi.org/10.3390/diagnostics16030466 - 2 Feb 2026
Viewed by 108
Abstract
Background and Objective: Adolescent bipolar disorder (BD) has substantial symptom overlaps with other psychiatric disorders. Identifying its distinctive candidate neuroimaging markers may be helpful for exploratory early differentiation and to inform future translational studies after independent validation. Methods: This cross-sectional study enrolled adolescents [...] Read more.
Background and Objective: Adolescent bipolar disorder (BD) has substantial symptom overlaps with other psychiatric disorders. Identifying its distinctive candidate neuroimaging markers may be helpful for exploratory early differentiation and to inform future translational studies after independent validation. Methods: This cross-sectional study enrolled adolescents with BD and age- and sex-matched healthy controls. Assessments included clinical/behavioral scales and an emotional Go/NoGo task-based fMRI (Go trials require a response; NoGo trials require response inhibition) acquired across three mood states (depression, mania, and remission) and matched controls. We applied several conventional machine learning classifiers to task-fMRI data to classify BD versus healthy controls and to identify the most relevant neuroimaging predictors. Results: A total of 43 adolescents with BD (15 in remission, 11 with depression, and 17 with mania) and 43 matched healthy controls were included. Under the Go-NoGo condition, activation-derived features in the remission state showed the strongest discrimination, with RF achieving the best performance (accuracy = 94.29%, AUC = 98.57%). These findings suggest that task-evoked functional alterations may remain detectable during remission. In addition, activation patterns in regions within the limbic system, prefrontal cortex, and default mode network were significantly correlated with clinical scales and behavioral measures implicating these regions in emotion regulation and cognitive functioning in adolescents with BD. Conclusion: This study showed that adolescents with BD during remission without manic and depressive symptoms may still have aberrant neural activity in the limbic system, prefrontal cortex, and default mode network, which may serve as a potential candidate neuroimaging signature of adolescent BD. Full article
(This article belongs to the Special Issue Machine Learning for Medical Image Processing and Analysis in 2026)
22 pages, 712 KB  
Review
Molecular and Neuroimaging Correlates of Bipolar Disorder: Linking Inflammation, Mitochondria, and Brain Circuitry
by Ewa Alicja Ogłodek, Jan Vober and Martin Hýža
Int. J. Mol. Sci. 2026, 27(3), 1478; https://doi.org/10.3390/ijms27031478 - 2 Feb 2026
Viewed by 87
Abstract
Bipolar affective disorder (BD) is a severe mental illness characterized by recurrent episodes of mania, hypomania, and depression, accompanied by progressive neurobiological changes that go beyond the classical concepts of neurotransmitter dysregulation. Increasing evidence points to the key role of the interaction between [...] Read more.
Bipolar affective disorder (BD) is a severe mental illness characterized by recurrent episodes of mania, hypomania, and depression, accompanied by progressive neurobiological changes that go beyond the classical concepts of neurotransmitter dysregulation. Increasing evidence points to the key role of the interaction between inflammatory processes, mitochondrial dysfunction, and disturbances within neural networks in the pathogenesis, course, and treatment response of BD. Neuroinflammatory processes, including elevated levels of pro-inflammatory cytokines, chemokines, and microglial activation, are consistently reported in patients with BD and linked to cognitive impairment, accelerated neuroprogression, and treatment resistance. At the same time, mitochondrial abnormalities—such as impaired oxidative phosphorylation, excessive production of reactive oxygen species, and disturbances in calcium homeostasis—contribute to oxidative stress, synaptic dysfunction, and increased neuronal vulnerability, forming the biological substrate of mood instability. Findings from neuroimaging studies provide consistent evidence of structural and functional alterations within the cortico-limbic networks regulating emotions, including the prefrontal cortex, anterior cingulate cortex, amygdala, and hippocampus. Importantly, a growing number of studies demonstrate correlations between neuroimaging changes and inflammatory and metabolic biomarkers, making it possible to link molecular pathology with dysfunctions at the level of neural networks. The use of multimodal methods—encompassing structural and functional magnetic resonance imaging, spectroscopy, and molecular analyses—allows for a more precise explanation of these complex interactions and the identification of biomarkers of clinical states, progression, and treatment response. This review synthesizes current knowledge on the molecular and neuroimaging correlates of BD, emphasizing the interdependence of inflammatory processes, mitochondrial function, and neural networks. The integration of molecular biomarkers with imaging-based phenotyping opens new perspectives for precision medicine in BD. Full article
(This article belongs to the Section Molecular Neurobiology)
34 pages, 4445 KB  
Article
Varietal Differences in Kidney Beans Modulate Gut Microbiota and Inflammation During High-Fat Diet-Induced Obesity in Male Mice
by Alexane F. Rodrigue, Bruna B. Pereira, Giorgio Freije, Allison Sweet, Laili Mahmoudian, Mahmoud Aly, Salma Mahmoodianfard, Lalit Kishore, Marie-Claude Audet, Marcos F. Minicucci, K. Peter Pauls and Krista A. Power
Nutrients 2026, 18(3), 461; https://doi.org/10.3390/nu18030461 - 30 Jan 2026
Viewed by 259
Abstract
Background: Obesity-associated inflammation arises from adipose dysfunction and intestinal disturbances, including altered microbiota and short-chain fatty acid (SCFA) metabolism. Beans (Phaseolus vulgaris) are rich in non-digestible carbohydrates and polyphenols, but whether kidney bean varieties differing in seed coat colour exert distinct [...] Read more.
Background: Obesity-associated inflammation arises from adipose dysfunction and intestinal disturbances, including altered microbiota and short-chain fatty acid (SCFA) metabolism. Beans (Phaseolus vulgaris) are rich in non-digestible carbohydrates and polyphenols, but whether kidney bean varieties differing in seed coat colour exert distinct effects on inflammation in obesity remains unclear. Objective: To determine whether supplementation of an obesogenic high-fat (HF) diet with white or dark red kidney beans modulates gut microbiota, SCFAs, and intestinal, systemic, and neuroinflammatory outcomes. Methods: Male C57Bl/6N mice (n = 12/group) were fed a basal diet (BD; modified AIN-93G), an HF diet (60% kcal from fat), or an HF diet supplemented with 15% cooked white (HF + WK) or dark red kidney beans (HF + DK) for nine weeks. Outcomes included cecal microbiota composition, predicted KEGG pathways with taxon contributors mapped with BURRITO (a tool for linking predicted microbial functions to contributing taxa), and SCFA-related pathways; cecal and fecal SCFA concentrations; colon histomorphometry and expression of gut barrier junction and inflammatory genes; serum cytokines and adipose hormones; and hippocampal inflammatory and barrier genes. Results: Mice consuming bean-supplemented HF diets had higher microbial diversity, enrichment of SCFA-producing taxa (Prevotella, Lactobacillus, Muribaculaceae), and lower obesity-associated genera versus HF alone (Mucispirillum, rc4-4). Bean diets elevated cecal acetate and butyrate concentrations, which aligned with increases in predicted acetate kinase in both bean groups versus HF and BD, and butyrate kinase in HF + DK versus BD. Bean supplementation attenuated HF-induced reduction of goblet cells and systemic interleukin (IL)-10. The HF + DK group had lower colonic tumour necrosis factor (TNF)-α and partially attenuated hippocampal IL-6. SCFAs were inversely associated with systemic and neuroinflammatory markers in HF + DK mice. Conclusions: Kidney bean supplementation mitigated HF diet-induced intestinal, systemic, and neuroinflammatory disturbances in male mice, with microbiota and SCFA modulation. Further, dark red beans exerted stronger anti-inflammatory effects, highlighting the role of seed coat colour in bean-mediated obesity outcomes. Full article
(This article belongs to the Special Issue Interaction Between Gut Microbiota and Obesity)
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19 pages, 16516 KB  
Article
Identification of Basement Membrane-Related Biomarkers in the Progression of Cutaneous Squamous Cell Carcinoma
by Shuaijun Zou, Sijia Huang, Jun Liu, Ruiqian Yao, Xiaoyan Yang, Haixia Zhao, Lin Du, Liangzhe Wang and Yuanjie Zhu
Int. J. Mol. Sci. 2026, 27(3), 1394; https://doi.org/10.3390/ijms27031394 - 30 Jan 2026
Viewed by 90
Abstract
Basement membrane (BM) breaching is a critical hallmark of cutaneous squamous cell carcinoma (cSCC) invasion. This study aimed to identify novel BM-related genes (BMRGs) to effectively distinguish invasive cSCC from actinic keratosis (AK) and Bowen’s disease (BD), and to identify potential therapeutic targets. [...] Read more.
Basement membrane (BM) breaching is a critical hallmark of cutaneous squamous cell carcinoma (cSCC) invasion. This study aimed to identify novel BM-related genes (BMRGs) to effectively distinguish invasive cSCC from actinic keratosis (AK) and Bowen’s disease (BD), and to identify potential therapeutic targets. Single-cell RNA sequencing was used for BMRGs identification within keratinocytes and fibroblasts clusters. Protein–protein interaction network analysis and Lasso regression were performed for hub BMRGs screening, together with nomogram model construction and validation. In this study, 6–9 central hub BMRGs were identified for each stage during cSCC progression with a good AUC value (>0.8). In keratinocytes, BMRGs such as integrins (ITGB1, ITGA3, ITGA6), laminins (LAMA3, LAMC1), CD44, and FN1 were upregulated in cSCC compared to AK or BD (adjusted p < 0.05); in fibroblasts, BMRGs including ITGB1, ITGAV, LUM, BGN, SDC1, and FN1 were upregulated in cSCC (adjusted p < 0.05), suggesting their collective role in BM breaching and invasion, as well as a higher risk of BD. This study provides novel biological insights into the differentiation of progression pathways from AK or BD to cSCC, as well as potential targets for therapeutic intervention. Full article
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16 pages, 1287 KB  
Article
Biochar and Compost as Sustainable Amendments for Soil Health and Water Functions in Semi-Arid Agroecosystems
by Sangam Panta, Prakriti Bista, Sangu Angadi and Rajan Ghimire
Sustainability 2026, 18(3), 1369; https://doi.org/10.3390/su18031369 - 30 Jan 2026
Viewed by 143
Abstract
Organic amendments, including biochar and compost, are widely recognized for their potential to improve soil health, but their linkage to soil water functions (e.g., storage, infiltration, plant availability) is not clear. Over two years (2024–2025), we investigated soil water infiltration and associated soil [...] Read more.
Organic amendments, including biochar and compost, are widely recognized for their potential to improve soil health, but their linkage to soil water functions (e.g., storage, infiltration, plant availability) is not clear. Over two years (2024–2025), we investigated soil water infiltration and associated soil health properties in response to soil amendment application under no-tillage conditions in semi-arid agroecosystems of the southwestern USA. Soil water infiltration was measured in biochar, compost, biochar and compost, and control plots using the SATURO dual-head infiltrometer. Soil physical and chemical properties, including bulk density (BD), soil moisture content (SMC), water-filled pore space (WFPS), residue cover, mean weight diameter (MWD) of dry aggregates, water-stable aggregates (WSA), pH, soil organic carbon (SOC), and total nitrogen (TN), were assessed at 0–15 cm soil depth. The results show a 31.5% higher infiltration rate along with, a small but statistically significant (3.7% lower) bulk density, and 119% greater wet aggregate stability in the biochar-amended plots than in the control plots. Compost with biochar also improved soil health, but infiltration responses were variable. Infiltration was positively correlated with residue cover and soil pH, whereas it was negatively correlated or not correlated with other soil properties. This study demonstrates that biochar under no-tillage conditions can enhance soil health and resilience of semi-arid agroecosystems by improving soil water functions. Full article
(This article belongs to the Special Issue Soil Health Impacting Ecosystem Resilience)
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28 pages, 1893 KB  
Article
Design and Synthesis of 4-Arylazo Pyrazole Carboxamides as Dual AChE/BChE Inhibitors: Kinetic and In Silico Evaluation
by Suleyman Akocak, Nebih Lolak, Hatice Esra Duran, Büşra Demir Çetinkaya, Hamada Hashem, Stefan Bräse and Cüneyt Türkeş
Pharmaceuticals 2026, 19(2), 239; https://doi.org/10.3390/ph19020239 - 29 Jan 2026
Viewed by 196
Abstract
Background/Objectives: Pyrazole carboxamides are widely used as adaptable medicinal-chemistry scaffolds and have been explored as cholinesterase (ChE) inhibitor chemotypes. In this work, we prepared a new series of 4-arylazo-3,5-diamino-N-tosyl-1H-pyrazole-1-carboxamides 5(am) and evaluated their inhibitory [...] Read more.
Background/Objectives: Pyrazole carboxamides are widely used as adaptable medicinal-chemistry scaffolds and have been explored as cholinesterase (ChE) inhibitor chemotypes. In this work, we prepared a new series of 4-arylazo-3,5-diamino-N-tosyl-1H-pyrazole-1-carboxamides 5(am) and evaluated their inhibitory activity against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), supported by structure-based computational analyses. Methods: Thirteen derivatives 5(am) were synthesized, fully characterized with analytical techniques (FT-IR, H NMR, and C NMR), and tested in vitro against AChE and BChE, with tacrine (THA) used as the reference inhibitor. Docking calculations were used to examine plausible binding modes. The top-ranked complexes (7XN1–5e and 4BDS–5i) were further examined by 100 ns explicit-solvent molecular dynamics (MD) simulations in Cresset Flare, followed by RMSD/RMSF analysis and contact-persistence profiling. Predicted ADME/Tox. properties were also assessed to identify potential developability issues. Results: The series showed strong ChE inhibition, and several compounds were more potent than THA. Compound 5e (4-nitro) was the most active AChE inhibitor (KI = 20.86 ± 1.61 nM) compared with THA (KI = 164.40 ± 20.84 nM). For BChE, the KI values ranged from 31.21 to 87.07 nM and exceeded the reference compound’s activity. MD trajectories supported stable binding in both systems (10–100 ns mean backbone RMSD: 2.21 ± 0.17 Å for 7XN1–5e; 1.89 ± 0.11 Å for 4BDS–5i). Most fluctuations were confined to flexible regions, while key contacts remained in place, consistent with the docking models. ADME/Tox. predictions suggested moderate lipophilicity but generally low aqueous solubility; all compounds were predicted as non-BBB permeant, and selected liabilities were flagged (e.g., carcinogenicity for 5e/5g/5h/5i; nephrotoxicity for 5f/5g). Conclusions: The 4-arylazo-3,5-diamino-N-tosyl-1H-pyrazole-1-carboxamide scaffold delivers low-nanomolar ChE inhibition, with docking and MD supporting stable binding modes. Future optimization should prioritize solubility improvement and mitigation of predicted toxicities and metabolic liabilities, especially given the predicted lack of BBB permeability for CNS-directed applications. Full article
25 pages, 2146 KB  
Review
Hepatocyte-Derived Apoptotic Bodies as Pathological Intercellular Messengers in the Liver
by Moses New-Aaron, Lukman A. Adepoju, Anup Singh Pathania, Kusum K. Kharbanda and Natalia A. Osna
Biomolecules 2026, 16(2), 198; https://doi.org/10.3390/biom16020198 - 28 Jan 2026
Viewed by 239
Abstract
Hepatocyte apoptotic bodies (ApopBDs) are extracellular vesicles formed during hepatocyte apoptosis. Although they were initially recognized as cellular waste and vesicles that clear toxic substances and viral infections in the liver, they are now known to serve as key mediators of intercellular communication [...] Read more.
Hepatocyte apoptotic bodies (ApopBDs) are extracellular vesicles formed during hepatocyte apoptosis. Although they were initially recognized as cellular waste and vesicles that clear toxic substances and viral infections in the liver, they are now known to serve as key mediators of intercellular communication that influence key metabolic and immune responses, such as inflammation, regeneration, and fibrosis. While numerous functions of ApopBDs in the liver are emerging, this review will focus on discussing their biogenesis, characterization, and roles in different liver diseases, with an emphasis on intercellular communication with liver-resident cells. The mechanisms of liver injury are convoluted by series of injurious crosstalk between hepatocyte ApopBDs and surviving resident cells. A unique feature of liver injury is a constant cycle of hepatocyte apoptosis, which has been attributed to crosstalk between surviving hepatocytes and their ApopBDs. The progression of liver injury is also affected by the activation of proinflammatory and profibrotic pathways such as TLR9/NLRP3 and JAK-STAT3. Given the expression of hepatocyte-specific molecular signatures on these ApopBDs, their application as diagnostic tools may improve the treatment of liver diseases. Although the science of hepatocyte ApopBDs is fairly recent and still emerging, in-depth understanding of this aspect of liver biology may provide a novel therapeutic option for the progression of liver damage. Full article
(This article belongs to the Section Natural and Bio-derived Molecules)
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31 pages, 1311 KB  
Article
Mapping Escherichia coli in Women with Simple Urinary Tract Infections: Phenotypic ESBL/AmpC Screening and Whole-Genome Insights from Oman
by Aisha Al-Mufarji, Meher Rizvi, Nawal Al-Kindi, Nada Al-Tamtami and Zaaima Al-Jabri
Antibiotics 2026, 15(2), 124; https://doi.org/10.3390/antibiotics15020124 - 27 Jan 2026
Viewed by 142
Abstract
Background/Objectives: Simple urinary tract infections (sUTIs) are common in women and increasingly affected by multidrug-resistant (MDR) Escherichia coli. Extended-spectrum β-lactamase (ESBL) and AmpC producers restrict oral treatment options and promote carbapenem use. This study aimed to (i) describe the etiology and antimicrobial [...] Read more.
Background/Objectives: Simple urinary tract infections (sUTIs) are common in women and increasingly affected by multidrug-resistant (MDR) Escherichia coli. Extended-spectrum β-lactamase (ESBL) and AmpC producers restrict oral treatment options and promote carbapenem use. This study aimed to (i) describe the etiology and antimicrobial susceptibility of sUTIs in women of reproductive age in Oman, (ii) determine the prevalence of ESBL/AmpC-producing E. coli, (iii) evaluate nitroxoline, fosfomycin, mecillinam, and temocillin against ESBL and non-ESBL E. coli, and (iv) characterize circulating clones and resistance/virulence determinants using whole-genome sequencing (WGS). Methods: In this multicentric study (September 2022–August 2023), 795 uropathogens from 762 women (15–50 years) with sUTI were collected from four Omani hospitals. Identification and susceptibility testing of E. coli (n = 489) and Klebsiella pneumoniae (n = 140) using BD Phoenix and MALDI-TOF MS was performed (CLSI 2022). Thirty ESBL-producing and 82 non-ESBL E. coli underwent phenotypic ESBL/AmpC testing and evaluation of mecillinam, temocillin, nitroxoline, and fosfomycin. WGS was performed on 26 isolates (23 ESBL, 3 wild type) and analyzed for MLST, and SNP phylogeny using ResFinder, CARD, PlasmidFinder, VirulenceFinder. Statistical significance was set at p < 0.05. Results: E. coli (62%) and K. pneumoniae (18%) were the predominant pathogens. E. coli showed high susceptibility to nitrofurantoin (~97%), carbapenems, aminoglycosides, and piperacillin–tazobactam, but reduced susceptibility to cephalosporins, fluoroquinolones, cotrimoxazole, and ampicillin. ESBL prevalence ranged from 38–51%; AmpC producers were rare (4.6%). Mecillinam, nitroxoline, and fosfomycin exhibited 100% activity against both ESBL and non-ESBL isolates; temocillin showed 89.3% activity in ESBL strains. WGS identified 15 sequence types dominated by ST-131, ST-1193, ST-73, and ST-174, with blaCTX-M-15 as the major ESBL genotype. Conclusions: sUTIs in Oman show a high burden of ESBL-producing E. coli. Nitrofurantoin, mecillinam, fosfomycin, temocillin, and nitroxoline would be effective carbapenem-sparing oral options. Continuous phenotypic and genomic surveillance are crucial to guide antimicrobial therapy and stewardship. Full article
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55 pages, 11808 KB  
Review
Phenanthrene-like Benzodichalcogenophenes: Synthesis, Electrochemical Behavior and Applications
by Valentina Pelliccioli, Serena Arnaboldi and Silvia Cauteruccio
Molecules 2026, 31(3), 425; https://doi.org/10.3390/molecules31030425 - 26 Jan 2026
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Abstract
Benzodichalcogenophenes represent a valuable class of organic π-conjugated systems that have been investigated in a plethora of cutting-edge applications in the field of materials chemistry. Isomeric benzodifuran (BDF), benzodithiophene (BDT) and benzodiselenophene (BDS) analogs of phenanthrene, in [...] Read more.
Benzodichalcogenophenes represent a valuable class of organic π-conjugated systems that have been investigated in a plethora of cutting-edge applications in the field of materials chemistry. Isomeric benzodifuran (BDF), benzodithiophene (BDT) and benzodiselenophene (BDS) analogs of phenanthrene, in which the two heteroaromatic rings are ortho-fused onto a benzene ring, represent convenient frameworks as functional materials in organic electronics. The orientation of the two condensed heteroaromatic rings with respect to the central benzene ring provides diverse structural isomers, which significantly differ in degrees of curvature, electronic and electrochemical properties. Furthermore, tailored modification and functionalization strategies enable fine-tuning of their intrinsic properties, leading to unique systems. This review offers a comprehensive overview of synthetic methodologies for constructing isomeric BDF, BDT and BDS skeletons, alongside an analysis of their electrochemical properties as influenced by the nature of heteroatoms. Finally, the most relevant applications of these systems, ranging from optoelectronics, supramolecular chemistry, and emerging biological studies, are discussed, providing valuable insights for future research direction. Full article
(This article belongs to the Special Issue Organosulfur and Organoselenium Chemistry II)
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20 pages, 5935 KB  
Article
Exploring Urban Vitality: Spatiotemporal Patterns and Influencing Mechanisms via Multi-Source Data and Explainable Machine Learning
by Tian Tian, Ping Rao, Jintong Ren, Yang Wang, Wanchang Zhang, Zuhong Fan and Ying Deng
Buildings 2026, 16(3), 504; https://doi.org/10.3390/buildings16030504 - 26 Jan 2026
Viewed by 197
Abstract
Urban vitality is a crucial indicator of a city’s sustainable development and the quality of life of its residents. Investigating the spatiotemporal patterns and influencing mechanisms of urban vitality is essential for optimizing the built-environment and improving governance. Using the central urban area [...] Read more.
Urban vitality is a crucial indicator of a city’s sustainable development and the quality of life of its residents. Investigating the spatiotemporal patterns and influencing mechanisms of urban vitality is essential for optimizing the built-environment and improving governance. Using the central urban area of Guiyang, China, as a case study, this research integrates multi-source urban sensing data to investigate the spatiotemporal patterns of urban vitality and their driving factors. Geographically weighted regression (GWR) and machine learning combined with SHapley Additive exPlanations (SHAP) are applied to capture spatial heterogeneity, nonlinear relationships, and threshold effects among influencing variables. Results show that urban vitality exhibits a Y-shaped, single-core, multi-center, and clustered spatial configuration, with slightly higher intensity on weekdays and similar diurnal rhythms across weekdays and weekends. The effects of influencing factors display strong spatial non-stationarity, characterized by a concentric gradient radiating outward from the historic Laocheng core. Building density (BD), residential point density (RED), normalized difference vegetation index (NDVI), and road density (RD) emerge as the dominant contributors to urban vitality, while topographic conditions play a relatively minor role. The relationships between key landscape and built-environment variables and urban vitality are highly nonlinear, with distinct threshold effects. By integrating spatial econometric modeling and explainable machine learning, this study advances methodological approaches for urban vitality research and provides practical insights for landscape-oriented urban planning and human-centered spatial design. Full article
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