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Mapping Boryl Radical Properties and Reactivity Using Machine Learning: The B‐Rad and React‐B‐Rad Maps
Abstract Boryl radicals have become indispensable in organic synthesis, yet, translating their complex steric and electronic properties into actionable reactivity insights remains challenging. Herein, we present a comprehensive classification of boryl radicals, including a publicly accessible database of 141 neutral 7e‐4c boryl radicals, each parametrized by a set of electronic and steric features derived from DFT calculations. Unsupervised machine learning ( k‐ means clustering) and dimensionality reduction (PCA/UMAP) condense this high dimensional descriptor space into the “B‐rad map”, capturing trends in sterics and electronics among the resulting five clusters. Global electrophilicity ( ω ) and nucleophilicity (N) indices are overlaid to create a polarity‑annotated guide, while DFT‑computed activation free energies for six benchmark reactions (HAT, radical addition, and XAT for two different substrates) yield the React‑B‑rad maps that directly link intrinsic properties to specific reaction performance. To demonstrate predictive power, supervised machine learning models (random forest) are trained on the descriptors and successfully predict radical reactivity regimes across all reaction types. Overall, this integrated, machine‐learning‐driven platform can serve as both a practical guide for experimental decision‐making and a foundation for data‐driven discovery, paving the way towards rational design and virtual screening of boryl‐radical reagents for diverse synthetic applications.
Assessing the chemical profile and biological potentials of Tamarix smyrnensis flower extracts using different solvents by in vitro, in silico, and network methodologies
This study evaluated the antioxidant properties, phytochemical content, and protein interactions of Tamarix smyrnensis flower extracts prepared with different solvents (methanol, ethanol, ethyl acetate). The antioxidant activities were assessed using the DPPH, metal chelation, and CUPRAC assays. Ethanol extracts exhibited the strongest radical scavenging activity (IC 50 = 25.15 µg/mL), while methanol extracts showed superior metal chelation (49.84 mg/mL) and reducing power (IC 50 = 35.95 µg/mL). HPLC analysis identified key bioactive compounds, with p-coumaric acid, catechin, and gallic acid being the most abundant phenolics and flavonoids across the extracts. Methanol extracts were rich in 4-hydroxybenzoic acid (2253.9 mg/L) and catechin (6974.4 mg/L). Molecular interaction predictions using the STITCH database revealed that phenolic compounds such as 4-hydroxybenzoic acid, catechin, and p-coumaric acid have significant interactions with proteins involved in antioxidant defence, including COQ2 and HMOX1. STRING-based protein–protein interaction (PPI) analysis further highlighted a network of proteins involved in mitochondrial function and oxidative stress response, suggesting that T. smyrnensis phenolics could modulate these pathways. Molecular docking studies confirmed that chlorogenic acid and catechin showed strong binding affinities with the antioxidant-related protein PTGS2, indicating their potential as therapeutic agents. The findings emphasise the significant antioxidant potential of T. smyrnensis flower extracts, driven by their rich phytochemical content and promising bioactivity, offering a foundation for future therapeutic applications targeting oxidative stress-related diseases.
A new amidohydrolase and β-oxidation–like pathway for piperine catabolism in soil actinomycetes
Language outcomes and influencing factors in children with language delay: a retrospective cohort analysis
Cu–Ce Dual–Atom Sites Embedded in Zeolites Boost Resistance to Impurity Interference for Environmental Catalysis
Abstract Biodiesel, a carbon‐neutral alternative to fossil fuels, plays a vital role in decarbonizing transportation, with global production exceeding 40 million tons annually. However, its widespread use introduces elevated phosphorus and metal cations into vehicle exhaust, severely deactivating Cu‐SSZ‐13 catalysts for NO X reduction through pore blockage, framework degradation, and Cu sites loss. We present a Cu–Ce dual‐atom catalyst embedded in SSZ‐13 that maintains high performance in ammonia‐selective catalytic reduction under phosphorus‐rich conditions. Ce species, precisely positioned in eight‐membered rings, displace P‐sensitive [ZCu 2+ OH] + sites, enriching the catalyst with P‐tolerant Z 2 Cu 2 ⁺ species in six‐membered rings. Concurrent Ce─P interactions restore the electronic environment of Cu sites, enhancing NH 3 /NO adsorption and redox cycling. This design sustains 90% NO X conversion and 100% N 2 selectivity at 210 °C, even after phosphorus exposure. The strategy is broadly applicable to impurity‐sensitive environmental reactions, including NH 3 oxidation and the coupled removal of NO X with VOCs, offering a practical pathway to durable, poison‐resistant catalysts for clean and sustainable mobility.
Single catheter strategy for transradial angiography and primary percutaneous coronary intervention enhances procedural efficiency, microvascular outcomes, and cost-effectiveness: Implications for STEMI healthcare in resource-limited settings
Background Faster time to reperfusion can be achieved by minimizing various patient and system-level delays that contribute to total ischemic time. Procedural delays within the catheterization laboratory represent a non-negligible and modifiable component in the chain of reperfusion, but remain unquantified by conventional metrics such as door-to-ballon (D2B) time. Universal catheter approaches have rapidly gained traction as an alternative to the traditional two catheter approach for transradial coronary interventions. However, their utility for both diagnostic angiography and subsequent angioplasty is limited, and the impact of this strategy on reperfusion outcomes has remained unexplored. We utilized a procedural metric termed fluoroscopy-to-device (FluTD) time to quantify the efficiency of a single catheter strategy, and assessed its impact on epicardial and myocardial perfusion. Methods and results In this retrospective study, consecutive STEMI patients undergoing transradial primary PCI (pPCI) at a tertiary care center in India between May 2022 to October 2024 were analyzed. Patients were divided into two groups: 51 underwent PCI using a single universal guiding catheter (UGC), and 51 underwent the conventional two-catheter (CTC) approach. The primary outcome of the study was a comparison of the FluTD time between the two procedural strategies. Secondary outcomes included myocardial blush grade (MBG), Thrombolysis in Myocardial Infarction (TIMI) flow grade, total fluoroscopy time, radiation dose, device safety and efficacy, and procedural success. The median FluTD time was significantly shorter in the UGC compared to the CTC group (3 minutes [IQR 3–4] vs. 10 minutes [IQR 8–17], p < 0.001), with a higher proportion of patients in the former achieving myocardial blush grade (MBG) of 3 (86.3% vs. 54.9%, p = 0.004), indicating superior microvascular reperfusion. Despite a higher incidence of bifurcation lesions (33.3% vs 11.8, p = 0.04) and left main (LM) interventions (7.8% vs 0%, p = 0.04) among patients in the UGC cohort, the single catheter strategy maintained superior procedural efficiency without increased complication rates. Conclusion A single catheter strategy for both angiography and pPCI in STEMI patients was associated with a significant reduction in FluTD time and improved microvascular perfusion, without compromising device safety or efficacy. In low- and middle-income countries (LMICs), where intra- and extra-procedural delays are often more pronounced, inclusion of the single catheter strategy can optimize catheterization workflows and yield substantial cost-savings.
Detection of PIP2 distributions in biological membranes using a peptide-based sensor
Introduction of Cistanche phelypaea fatty acids as a new natural neurotrophic supplement by evaluating its effects in normal and Alzheimer’s diseased rats
Abstract The incidence of the neurodegenerative disease “Alzheimer’s“(AD) is expected to reach up to 2.1 billion people aged 60 years old by 2050. Unsaturated fatty acids have been implicated in both protective and detrimental roles in AD. However, there is currently limited understanding of how varying levels of disease pathology in the brain influence the abundance of these fatty acid species. Within this framework, the present study aims to estimate the effect of fatty acids extracted from Cistanche phelypaea ( C. phelypaea ) on rats’ memory and behaviour. The fatty acids (FAs) extracted from the wild C. phelypaea were identified using GLC. Most of the FA were unsaturated. Oleic acid was the predominant fatty acid, followed by palmitic and linoleic acids. The study was conducted in two parallel arms, the first arm investigated the effect of C. phelypaea FAs on normal rats, and the second arm investigated its effect on Alzheimer’s disease rats and involved the following groups of rats: normal & untreated AD groups, reference group: donepezil (0.75 mg/kg), & C. phelypaea groups (100 and 200 mg/kg), all treatments were given concomitantly with AlCl 3 (172.5 mg/kg) to rats, by oral gavage for 3 successive weeks, followed by alternating Y-maze & grid floor activity cage tests, then the levels of acetylcholine esterase (AchE), β-amyloid and tau protein were measured in rats’ sera of rats. Finally, histopathological examination of rats’ brains was done. In both arms, C. phelypaea , the number of movements in the grid floor activity cage was compared to normal and untreated AD groups. In the second arm, both doses reduced the level of AchE; the high dose only reduced β-amyloid compared to untreated AD. The results were consistent with the histopathologic results. C. phelypaea FAs had promising effects on brain health.
Analysis of the risk spillover network of G20 stock markets based on transfer entropy and complex network approaches
This study investigates the risk spillover network among major stock market indices of G20 countries from 2003 to 2024. Transfer entropy is employed to measure the asymmetric and nonlinear information flow between stock markets. Based on this key metric, a directed and weighted risk spillover network among stock markets is constructed using the threshold method during periods of extreme events. Utilizing complex network theories, such as PageRank and betweenness centrality, the study analyzes the macro-topological characteristics of the risk spillover network and identifies key nodes. The findings not only demonstrate strong information interaction among G20 stock markets but also show that European and North American markets exhibit regional clustering characteristics, while emerging markets serve as bridging nodes in the risk spillover network. These results offer theoretical and practical insights for portfolio management, risk monitoring, and cross-border financial regulation and crisis management.
Study assesses normal tissue effects after axillary radiotherapy for early breast cancer
Hsp90 co-chaperone FKBP4 facilitates CCT8 folding and connects Hsp90 to chaperonin-dependent proteostasis
Investigation of energy, exergy and techno-environmental analysis of a hybrid PVT-based active direct solar dryer while drying henna leaves
A Reversible Chemoenzymatic Labeling Strategy for Profiling of Protein O‐Glucosylation
Abstract O‐linked glucose (O‐Glc), the β‐linked modification of serine residues, is a rare form of protein glycosylation first identified on proteins containing epidermal growth factor (EGF)‐like domains (canonical O‐Glc). Several recent studies revealed that proteins lacking EGF‐like domains could also undergo O‐Glc modification (noncanonical O‐Glc). However, the biosynthetic origin and biological function of protein O‐glucosylation remain poorly understood and debated, owing to the lack of effective analytical tools. Here, a reversible chemoenzymatic labeling strategy for O‐Glc analysis is described. By the strategy described, a large number of canonical and noncanonical O‐Glc sites were identified in human cell lines, indicating that protein O‐Glc is a widespread post‐translational protein modification.
The role of amino bisphosphonates zoledronate and alendronate in shaping immunomodulatory profile and angiogenic potential of human periodontal ligament stem cells
Bisphosphonate-related osteonecrosis of the jaw is a significant complication arising from the use of nitrogen-containing bisphosphonates such as Zoledronate (ZOL) and Alendronate (ALN). Although the effects of amino bisphosphonates on bone cells are well established, their influence on human periodontal ligament stem cells (hPDLSCs) remains inadequately explored. This study aimed to evaluate the influence of clinically relevant doses of ZOL and ALN on hPDLSCs secretome composition and its involvement in vascular changes reported in BRONJ. hPDLSCs isolated from the impacted third molar were exposed to increasing concentrations of ZOL (1 μM, 1.5 μM, 2 μM) or ALN (2 μM, 5 μM, 10 μM) for five days. Cytokine assay was directed to measure the levels of IL-1α, IL-6, IL-8, VEGF, and MCP-1. PD-L1 quantification was conducted by immunofluorescence, western blotting and flow cytometry. The angiogenic potential of hPDLSCs-derived secretome after preconditioning with ZOL or ALN was assessed on endothelial cells proliferation, migration, and tube-forming ability. Both ZOL and ALN treatment of hPDLSCs did not result in any significant changes in the secretion of inflammatory markers (IL-1α, IL-6, IL-8, VEGF and MCP-1). ZOL 1.5 μM ( p < 0.0001) and 2 μM ( p < 0.05) induced a down-regulation of total PD-L1. ALN 2 μM and 5 μM promoted a reduction of total ( p < 0.0001) and surface ( p < 0.01) PD-L1, whereas ALN 10 μM induced a rise in surface PD-L1 ( p < 0.0001). Conditioned medium from ZOL- or ALN-treated hPDLSCs impairs cell migration ( p < 0.05) and tube forming ability in vitro ( p < 0.05). In summary, these results suggest that therapeutic concentrations of ZOL and ALN influence the immunomodulatory ability of hPDLSCs by altering PD-L1 expression and reducing the angiogenic potential of hPDLSCs secretome. Both the modulation of inflammation and impairment of angiogenesis may induce unfavorable conditions in periodontal tissue, facilitating the development of osteonecrosis.
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Mutagenesis of the PALB2 WD40 domain identifies variants defective in interaction with BRCA2 and DNA repair
Model simulations capture seasonal Arctic Haze and clean-air cycle better than satellite and reanalysis
Abstract The Arctic is heating far more rapidly than the global mean, and clarifying the influence of aerosols in this intensification demands accurate and reliable observational records. The Arctic exhibits a distinct seasonal aerosol cycle, springtime ”Arctic Haze” with elevated AOD and summertime “Clean Air” with low AOD. Thus, it is critical to evaluate how well various datasets capture this seasonality relative to ground-based observations. This study analyzes spring and summer AOD variability using CAMSRA and MERRA-2 reanalyses, MODIS Terra and Aqua satellite observations, AERONET measurements, AEROSNOW retrievals, and GEOS-Chem model simulations. Results show that satellite-derived and satellite-assimilated reanalyses are far from capturing the expected seasonal Arctic Haze and Clean Air pattern, except at Bonanza Creek and Yakutsk, where anthropogenic pollution alters it. The inability of reanalyses to capture Arctic aerosol seasonality likely stems from the assimilation of satellite retrievals influenced by cloud contamination and surface reflection from snow and ice, as well as inherent biases in the underlying models used to generate these datasets. In contrast, AERONET observations and GEOS-Chem simulations consistently capture Arctic Haze in spring, driven by long-range transport, and Clean Air in summer, associated with efficient wet removal of aerosols. CAMSRA further underestimates emissions from Arctic forest fires and inadequately represents long-range pollution transport. These findings suggest that independent model simulations align more closely with ground-based observations than satellite products or reanalyses, and that adjusting wet-scavenging parameters to fit such reanalyses may misrepresent aerosol processes and their contribution to Arctic warming. Incorporating advanced retrieval algorithms like AEROSNOW into reanalyses offers a pathway to reduce these biases and improve representation of Arctic aerosol seasonality.
Chemical Fuel‐Driven Stiffening of Transient Hydrogels via Vitrifiable Phase Separation
Abstract Fuel‐driven transient materials that can temporally adjust their mechanical properties are ubiquitous in living systems, enabling biological functions to be maintained far from equilibrium. While numerous biomimetic transiently stiffened materials have been developed, their low stiffened moduli (typically in the kPa range) severely restrict their practical use in load‐bearing applications. Here we report a chemically fueled transient hydrogel that can stiffen into a highly rigid glassy state via vitrifiable bicontinuous phase separation. The hydrogel is made from thermal‐stiffening poly(zinc acrylate)‐based copolymers, with the stiffening temperature being precisely regulated by the acrylic acid content. Carbodiimide triggers the temporary conversion of carboxylic acids to hydrophobic anhydrides, drastically lowering stiffening temperature and vitrifying polymer‐rich phase under ambient conditions. Consequently, the initial soft hydrogel transforms into a transient glassy state, achieving an ultrahigh modulus of 115 MPa and 920‐fold modulus increase. This phase separation‐mediated dissipative approach significantly enhances the mechanical properties of transient materials with tunable lifetimes.
Research on enterprise network public opinion guiding decision-making considering crisis differentiation
Background The new media environment driven by digital intelligence technologies provides new opportunities for enterprise development, but also brings new challenges for enterprise crisis management and network public opinion information (referred as public opinion) guidance. Focusing on the contradictions between the complex diversity of crisis types and the limited governance resources, it is of great significance for enterprises to determine the best public opinion guidance strategy. Methods Considering the dynamic complexity of public opinion derived from enterprise crisis, this paper innovatively proposed a decision-making model of enterprise public opinion under crisis differentiation based on differential game. Then, the balance strategy of each stakeholder and the guiding effect of public opinion were discussed under four decision scenarios. Finally, the optimal resources allocation ratio of different types of crises is determined under the constraints of governance resources, and the key parameters of public opinion guidance process are identified. Results The results show that, under four decision scenarios, the dual-guidance strategy achieves the best public opinion guidance effect and Pareto-optimal outcome for the game system. The overall benefit is maximized when the optimal investment ratio for the four types of crises (Values-type, Product-type, Marketing-type, and Internal management-type) is 60:28:8.4:3.6. The subsidy coefficients of enterprise to netizens and media both significantly the guidance effect of public opinion, but compared with the former, it is more sensitive to the changes of the letter. Conclusions Based on the research results, this paper provides targeted suggestions for enterprises crisis response and their sustainable development under the new media environment.