Browse Articles

Therapeutic potential of targeting ceramide for early cardiometabolic lipotoxicity in vivo study

Triglyceride-glucose index for predicting the post-procedural wound healing of Rutherford grade 5 ischemia: a retrospective study

Control of feeding behavior by modified retrograde AAV to the gastrointestinal tract nerve afferents

Enhanced photocatalytic degradation of tetracycline using cobalt-substituted ZnFe2O4 porous microspheres under visible-LED irradiation

Metabolite profiling and evaluation of antioxidant, antidiabetic, and antibacterial potential of Thymus linearis Benth. supported by molecular docking and PASS prediction

Antifungal properties of Eucalyptus endophytic Streptomyces strains

Methoxsalen deteriorative effects on the testicular parenchyma and testosterone synthesis gene expression in male rats

Cutting-edge bayesian deep learning and statistical strategies for bias mitigation in COVID-19 detection via chest x-ray imaging

Health risk assessment of heavy metals in imported frozen bovine meat and organs marketed in Sohag, Egypt

Abstract Heavy metals like lead, cadmium, and mercury can accumulate in meat and organ tissues, posing significant food safety and health risks. In the current study, 315 frozen imported bovine samples (105 each of muscle, liver, and kidney) collected from local markets in Sohag governorate, Egypt, were analyzed by atomic absorption spectrophotometry for the determination of mercury (Hg), lead (Pb), and cadmium (Cd) concentrations. The metals determined were investigated for their potential public health hazards in humans. The mean ± SE concentrations of Hg, Pb, and Cd in beef were 0.312 ± 0.058, 0.684 ± 0.105, and 0.030 ± 0.005, respectively, while the corresponding values in liver samples were 0.273 ± 0.054, 0.763 ± 0.106, and 0.056 ± 0.007, respectively, and in kidney samples were 0.167 ± 0.04, 0.716 ± 0.119, and 0.073 ± 0.014, respectively. Beef samples contained the highest Hg level, while liver samples contained the highest level of Pb, and kidney samples contained the highest level of Cd. More than half of the samples tested exceeded the permissible limits set by International and local food agencies for Hg and Pb; exactly, 62.9, 60, and 54.3% of muscle, liver, and kidney samples, respectively, exceeded the maximum limits of Pb, while 54.3 and 57.1% of muscle and liver samples exceeded the limit of Hg. In contrast, none of the tested liver or kidney samples exceeded the limit of Cd, although only 22.9% of the beef samples exceeded their maximal limit. Although the human health risks estimated in the current study for consuming the contaminated samples were low, high proportions of samples exceeded the permissible limit, and therefore, continuous monitoring of heavy metal residues in food, especially of animal origin, is of great significance.

Quadruple bonding between carbon and transition metal in the global minimum geometry of CM(BO)(CO)2− (M = Ru, Os)

Prompted by the previous report of BFe(CO)3− possessing a B≣Fe quadruple bond, the detailed potential energy surface exploration for the BMC3O3− (M = Fe, Ru, Os) formulation reveals that the most stable isomer for M = Ru, Os has a Cs-symmetric CM(CO)2(BO)− (M = Ru, Os) structure in a singlet electronic state with an ultra-short C–M bond along the center axis, whereas for M = Fe, the global minimum is a Cs-symmetric isomer in the triplet electronic state where C of (OC)C(BO) binds with Fe of the FeCO unit. BM(CO)3− is a kinetically stable high-lying isomer for all cases. Detailed bonding analyses on CM(CO)2(BO)− (M = Ru, Os) reveal that the C–M bond can be described as a quadruple bond consisting of a strong electron-sharing C–M(CO)3− σ and π bonds, accompanied by a strong C←M(CO)3− π bond and a weak C→M(CO)3− σ bond. These bonding motifs expand the landscape of high-order multiple bonding between main-group elements and transition metals, particularly in the context of heavier transition-metal carbonyl complexes.

Attention based neural network for cross domain fake news detection in Turkish language

Performance of GESC and LRESC models for heavy-atom nuclear magnetic shieldings

Some models have been developed recently to calculate and analyze the electronic origin of the nuclear magnetic shielding tensor. We present here the most recent results of calculations performed with the Geometric Elimination of the Small Component (GESC) model, which represents a partial improvement of the Linear Response Elimination of the Small Component (LRESC) model, particularly concerning diamagnetic contributions. We have found that the accuracy of the diamagnetic contributions obtained with the GESC model is higher than the one obtained with the LRESC model for any molecular system. The difference between the LRESC (σdLRESC) and the four-component (σpp) methods is mainly due to the Fermi contact mechanism (σFC,LRESC). In the case of the GESC model, the contribution of such electronic mechanism is lowered by a factor of 5/7 with respect to σpp. Furthermore, the next important mechanism that contributes to the differences between σdLRESC and σpp is known as DiaK (σDiaK), being its values close to half of that due to σFC,LRESC. We analyze here the electronic mechanisms involved in the NMR shielding of halogen atoms of the following family of compounds: HX, IX, and AtX, where X = H, F, Cl, Br, I, At, and the shielding of the central atoms in the following family of molecules: Sn4−iXi and PbH4−iXi with i = 1–4 and X = H, F, Cl, Br, I. The calculations were performed at the LRESC-HF/DFT and GESC-HF/DFT levels of theory together with four-component DHF.

Adaptive control for microgrid frequency stability integrating battery energy storage and photovoltaic

Abstract The integration and control of Microgrid (MG) systems remain critical challenges in the widespread adoption of renewable energy sources, especially photovoltaic (PV). An adaptive control approach is proposed in this work to improve the MG stability in the presence of PV and battery energy storage systems (BESSs). The proposed approach incorporates adaptive centralized secondary control, primary control, and local PV/BESS control. The primary control based on the droop control approach is applied to regulate voltage and frequency in a decentralized manner while ensuring balanced power-sharing among different distributed generators (DGs) in the MG. Besides that, an adaptive coordinated secondary control is implemented to alleviate the deviations of frequency and voltage caused by PV intermittent generation and load variation, which has a central controller that restores nominal setpoints for all DGs. The BESS type used in this study is a lithium-ion battery which is applied to preserve the DC bus voltage approximately constant during various events, enhance system resilience against PV power intermittency, and balance load power demand. The biggest advantage of the proposed control approach is that it dynamically regulates battery charging and discharging to compensate for variations in PV generation and load demand, ensuring stable system operation. In contrast to conventional studies that assume an ideal DC source to represent DGs, this study models PV generation with real-time fluctuations and maximum power point tracking, providing a practical and realistic simulation environment. The robustness and effectiveness of the proposed technique are validated using MATLAB Software. The results obtained signify highly efficient voltage and frequency stability, improved system resilience under dynamic conditions, and optimal power-sharing among DGs. Finally, a comparative analysis with conventional models highlights the superior adaptability and reliability of the proposed approach, making it a viable solution for real-MG applications.

Multimode vibrational activation and energy transfer in single-molecule CO hopping on Pd(111)

We report a vibrationally induced single-molecule hopping of carbon monoxide (CO) on Pd(111) by action spectroscopy with a scanning tunneling microscope (STM-AS). The observed hopping yields reveal vibrational thresholds at 96, 124, 142, and 230 meV, which correspond to high-order overtones of the metal–carbon (M–C) stretch mode and the fundamental C–O stretch mode. Morse potential fitting enables quantitative estimation of anharmonicity and supports overtone-driven activation. Comparison with previous studies on Pd(110) shows that the significantly higher reaction yield on Pd(111) arises from enhanced anharmonic coupling between high-frequency modes and the frustrated translational mode, the reaction coordinate for lateral hopping. This work emphasizes the role of site-dependent anharmonic interactions in energy transfer, with overtone excitations as an available pathway. Our findings offer new insights into multimode vibrational activation mechanisms in surface reactions and highlight a means of manipulating molecular motion at the atomic scale.

Vitexin induces apoptosis and enhances daunorubicin efficacy in acute leukemia via modulation of the HIF-1α/Bcl-2/caspase-3 pathway

Abstract Acute leukemia is an aggressive hematologic malignancy with limited treatment success owing to drug resistance, severe adverse effects, and high costs. Vitexin, a natural compound, demonstrates promising anticancer properties by modulating multiple pathways and inducing apoptosis, while maintaining favorable toxicity profiles. This study examined the pro-apoptotic effects of vitexin on leukemic cell lines (NB-4 and MOLT-4) and patient-derived bone marrow cells, as well as its combined effect with daunorubicin. Cytotoxicity was evaluated using MTT, apoptosis was assessed via Annexin V/PI flow cytometry, and molecular mechanisms were elucidated through in silico bioinformatic, RT-qPCR, and Western blot analyses. Vitexin decreased cell viability in a dose- and time-dependent manner (48 hours of IC 50 : 901 µM in NB-4, 929 µM in MOLT-4), with minimal toxicity in normal PBMCs. Synergistic interaction with daunorubicin was confirmed through the combination index. Vitexin elevated apoptosis up to 42.82% by downregulating HIF-1α and upregulating caspase-3 at both transcriptional and translational levels. Patient-derived bone marrow cells, the combination treatment induced the highest apoptosis (22.15% AML, 18.82% ALL). Vitexin induces apoptosis via modulation of HIF-1α/Bcl-2/caspase-3 pathway and potentiates efficacy of daunorubicin, thereby supporting potential as an adjunctive therapeutic in acute leukemia. Further in vivo studies are necessary to elucidate pharmacokinetics and clinical applicability.

Exploring nonlinear ion dynamics in polymer electrolytes from the perspective of hopping models

Nonlinear ion transport in polymer electrolytes provides key information about the underlying energy landscape and transport mechanisms. Molecular dynamics simulations are employed to investigate the field-dependent ion dynamics in poly(ethylene oxide)/LiTFSI mixtures over a range of temperatures and salt concentrations. The electric-field dependence of the current and the parallel and orthogonal diffusivities is analyzed in detail. In the weak-field regime, the nonlinear response reflects the degree and character of energetic disorder, while in the high-field regime, effective hopping distances and barrier heights can be extracted. The resulting hopping lengths agree with the typical nearest-neighbor separations from structural analysis and show little dependence on salt concentration. The apparent linear decrease in the effective activation barriers with increasing field accounts for the onset of unbounded ion motion at high fields. Comparison with analytically tractable hopping models in disordered energy landscapes provides a consistent physical interpretation of both the low- and high-field regimes. Overall, the study demonstrates how hopping models can be employed to quantitatively and conceptually rationalize nonlinear ion dynamics in polymer electrolytes.

Entropy measures based on Nirmala coindices for silicon carbide molecular graphs

Artificial thermalization in ring-polymer molecular dynamics: The breakdown of RPMD for gas-phase reactions with pre-reactive complexes and how to fix it

Ring-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anharmonicity, and recrossing. Here, we highlight that despite its many successes, great care must be taken when applying RPMD to study gas-phase reactions at low pressure. We show that, for bimolecular reactions that proceed via pre-reactive complexes, RPMD predicts spuriously large rates at low temperatures and pressures. Using the rigorous connection between RPMD and semiclassical instanton theory, we demonstrate that this breakdown can be understood in terms of an intrinsic problem with RPMD that we call “artificial thermalization.” In the present context, this opens up reactive channels below the reactant asymptote that should be energetically inaccessible, resulting in erroneously large rates. We discuss practical strategies to overcome this problem by combining the steepest-descent inverse Laplace transform with Bleistein’s uniform approximation to calculate the thermal rate given an appropriate lower energy bound.

Nonparametric quantile regression captures regional variability and scaling deviations in Atlantic surfclam length–weight relationships

Solid-angle nearest-neighbor method for size-disperse systems of spheres

Identifying nearest neighbors accurately is essential in particle-based simulations, from analyzing local structure to detecting phase transitions. While parameter-free methods, such as Voronoi tessellation and the solid-angle nearest-neighbor (SANN) algorithm, are effective in monodisperse systems, they become less reliable in mixtures with large size disparities. We introduce SANNR, a generalization of SANN that incorporates particle radii into the solid-angle criterion for robust, size-sensitive neighbor detection. We compare SANNR against Voronoi, Laguerre, and SANN in binary and size-disperse sphere mixtures. Using Wasserstein distance metrics, we show that SANNR closely matches size-aware Laguerre tessellation while preserving the geometric continuity of SANN. Applied to the crystallization of the complex AB13 phase, SANNR improves detection of local bond-orientational order and better captures the emergence of global symmetry. SANNR, thus, offers a smooth, parameter-free, and extensible framework for neighbor detection in polydisperse and multicomponent systems.