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Hepatoprotective activity of raspberry ketone against streptozotocin-induced type 2 diabetes in male rats

Type 1 diabetes encompasses a spectrum of metabolic disorders marked by insulin deficiency, resulting in elevated blood glucose levels, commonly referred to as hyperglycemia. This persistent condition often precipitates lipid profile abnormalities, causing cholesterol alterations, low-and high-density lipoproteins, and triglycerides. The liver is particularly vulnerable to increased oxidative stress and inflammatory responses, which activate the transcription of pro-apoptotic genes and ultimately contribute to hepatocyte damage. This study analyzed the potential therapeutic role of raspberry ketone (RK), a natural antioxidant with antiapoptotic and anti-inflammatory properties, in male albino rats with induced type 2 diabetes. Fifty rats were equally divided into five groups: control, rats orally administered 200 mg /kg Body Weight (BW) RK for 5 days, diabetic rats intramuscularly injected once with 60 mg/kg BW streptozotocin, streptozotocin-induced diabetic rats orally administered 200 mg/kg BW RK for 5 days, and streptozotocin-induced diabetic rats orally administered 100 mg/kg metformin. Streptozotocin treatment significantly affected blood biochemical parameters, lipid profiles, oxidative stress markers, immunotoxicity biomarkers, and DNA damage biomarkers. Conversely, RK efficiently ameliorated the toxic effects of streptozotocin on the liver by reducing the pathological and biochemical changes associated with diabetes through its antioxidant and anti-inflammatory properties. Therefore, incorporating RK into the diet of diabetic patients can help prevent hepatocyte damage associated with diabetes. In conclusion, oral administration of RK exerts hepatoprotective effects by offering antioxidant, antiapoptotic, and anti-inflammatory properties against streptozotocin-induced type 1 diabetes in male rats.

LC-MS profiling and antioxidant, antifungal, and anticancer potentials of Tunisian Allium sativum L. extracts

Despite Garlic’s (Allium. sativum) long-standing reputation for therapeutic properties, comprehensive studies on Tunisian garlic are lacking. This study aims to evaluate different Tunisian A. sativum extracts rich in bioactive compounds (phenolic acids, flavonoids, and vitamins), exploring their potential bioactivities (antifungal, antioxidant, and cytotoxic). A. sativum samples underwent hexane, ethyl acetate, methanol, and water-based extractions. LC-MS quantification assessed bioactive compounds. Antioxidant activity was determined via the DPPH assay, antifungal effects were evaluated against Aspergillus spp., and cytotoxic effects were assessed using the MTT assay on U266 human multiple myeloma and MDA-MB-231 metastatic breast cancer cell lines. The aqueous extract exhibited the highest phenolic acid content (96.25 mg/kg fw) and the most water-soluble vitamins (14.69 mg/kg fw). In contrast, the methanol extract was richest in flavonoids, while the ethyl acetate extract had the highest concentration of fat-soluble vitamins (20.21 mg/kg fw). Both aqueous and methanolic extracts demonstrated potent antioxidant activity. The aqueous extract exhibited the strongest antifungal activity (MIC: 1.5 mg/mL for A. flavus and 3 mg/mL for A. niger). Furthermore, the ethyl acetate extract showed remarkable cytotoxic effects against cancer cell lines, indicating its potential as an effective agent against metastatic breast cancer and refractory multiple myeloma. A. sativum emerges as a functional food source with antioxidant, antifungal, and cytotoxic activities, particularly against multiple myeloma. While this study provides a strong foundation for further exploration, additional research is needed to identify active compounds, elucidate mechanisms, and assess therapeutic potential.

Composite GDP nowcasting using macroeconomic variables and electricity data

Accurate and timely forecasting of the gross domestic product (GDP), known as “nowcasting”, is crucial for macroeconomic regulation. In this paper, we propose a composite GDP nowcasting model that combines predictions from a dynamic factor model using mixed-frequency macroeconomic indicators and a regression model using real-time electricity data. In the regression model, we introduce changes in electricity capacity, in addition to electricity consumption, as a new predictor to reflect expectations for future electricity demand. Such a nowcasting model not only leverages the correlation between GDP and other macroeconomic indicators, but also utilizes the information contained in electricity data, which is closely related to production. We perform nowcasting for year-on-year quarterly GDP growth rates using data from Fujian Province, China. The results demonstrate that the proposed composite nowcasting model effectively reduces forecast errors compared to the dynamic factor model and the regression model.

Reverse T3 in patients with hypothyroidism on different thyroid hormone replacement

Background Reverse T3 (rT3) is a biologically inactive form of T3 (triiodothyronine), a thyroid hormone, that is created by peripheral 5 deiodination of T4 (thyroxine) by type 1 and type 3 deiodinase enzymes (D1 and D3 respectively) and may block T3 binding to the thyroid hormone receptor. Approximately 15% of patients on L-T4 replacement therapy with a normalized thyroid-stimulating hormone (TSH) report experience continued fatigue and other hypothyroid symptoms; therefore, efforts are needed to understand why this occurs and how it can be corrected. Decades ago, endocrinologists realized that in patients with severe illnesses, rT3 is typically high and T3 is typically low; this was termed “euthyroid sick syndrome”. More recently, functional medicine and other doctors, have argued that high rT3 is detrimental and can block T3 from binding to the thyroid hormone receptor. Due to the lack of peer-reviewed publications on this topic, functional medicine doctors continue to rely heavily on rT3 levels to treat patients that may have no other laboratory findings of hypothyroidism and often prescribe L-T3-only preparations to patients in an effort to lower rT3. Methods The initial rT3 measurements done by liquid chromatography/tandem mass spectrometry (LC/MS-MS) were retrospectively analyzed from the initial blood tests in 976 consecutive patients, with symptoms of fatigue and treated for hypothyroidism, in a private Endocrinology practice. TSH, free T3 and free T4 were measured by electrochemiluminescence immunoassay (ECLIA). The upper limit of normal rT3 (24.1 ng/dL) was used as a cut-off for results above the normal range. Results The number of patients with rT3 levels above normal range varied significantly with the type of thyroid hormone replacement prescribed. The highest rate of an elevated rT3 was 20.9% (29/139) in patients taking T4 alone. Nine% (31/345) of patients not taking thyroid hormone replacement had elevated rT3. Patients on all types of L-T4 treatment had higher rT3 levels than those not on L-T4 treatment (p < 0.00001) and they also had a higher percentage of rT3 levels above the cutoff of 24.1 ng/dL (p < 0.00001). Linear regression analysis showed rT3 levels correlated with free T4 and free T3 levels and inversely with log TSH levels. Conclusions This study found elevated rT3 levels in patients with symptoms of fatigue on various thyroid hormone replacements with the highest levels of rT3 in those taking L-T4 replacement alone and the lowest levels of rT3 in those on preparations that contained L-T3 alone.

Modeling predictors of behavior of American consumers suffering from food intolerances or food allergies

Food intolerances, allergies, and celiac disease cause hypersensitive reactions to certain foods, collectively termed adverse reactions to food. This study aims to identify predictors of purchasing intentions and behaviors among individuals with such reactions, using three behavioral models: the Theory of Planned Behavior, the Health Belief Model, and Protection Motivation Theory. The authors created a new, comprehensive model by integrating these theories, combining their strengths to provide a more robust framework. The survey, conducted via the Forthright platform using the Computer-Assisted Web Interview (CAWI) method, involved 1,088 respondents. This article is the first to explore predictors of consumer intentions and behaviors regarding food products suitable for individuals with intolerances or allergies, offering new insights into consumer decision-making models.

Impact of on-field repeated sprint training on aerobic fitness and anaerobic performance in football athletes: A matched-pair design

Background Repeated sprint ability (RSA) is essential for football performance, especially in maintaining high-intensity efforts throughout a match. Repeated sprint training (RST) improves both aerobic and anaerobic capacities; however, its effects on players in different positional roles remain underexplored, particularly with regard to tailored conditioning protocols. Objective This study assessed the impact of on-field RST on physical performance metrics, including aerobic capacity (VO₂max), sprint speed (10m DASH), vertical jump height (VJH), and power output, with a focus on positional differences among forwards, defenders, and goalkeepers. Methods Forty male football players (aged 18–25 years) were purposively sampled and matched by position before allocation into experimental (RST) and control groups. The experimental group completed a structured four-week RST program, while the control group continued routine football training involving technical, tactical, and endurance drills. Pre- and post-intervention assessments included the Cooper Test (aerobic capacity), VO₂max, VJH, power output, and 10m DASH. Results After 4 weeks of RST, significant mprovements were observed in the experimental group. VO2max increased by 4.4 ml/kg/min (95% CI: 2.9 to 6.0; p < 0.001, d = 1.31), and 10m sprint time decreased by 0.32 seconds (95% CI: -0.45 to -0.19; p < 0.001, d = 1.36) in forwards. VJH improved significantly (p < 0.001) among defenders (Δ = 3.44 cm, 95% CI: 1.76 to 5.12, d = 1.06), while power improvements were most notable in defenders (Δ = 43.44W, 95% CI: 28.62 to 58.26, d = 1.00). Goalkeepers showed modest, non-significant improvements. Significant positional differences were identified for VJH and power output (p < 0.001). Conclusion RST significantly enhanced physical performance metrics, particularly for forwards and defenders. The findings emphasize the importance of positional specificity in training programs to optimize football performance.

Cycloparaazine, a full-azine carbon nanoring

Bioenergetic stress potentiates antimicrobial resistance and persistence

40 Years of colloidal nanocrystals in JCP

Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects

The temperature-dependent diffusion of hydrogen on a Ni(111) surface and in the confinement between Ni(111) and an adsorbed graphene sheet [Gr/Ni(111)] is studied by ring polymer molecular dynamics (RPMD) simulations on neural network potentials. Static periodic density-functional theory calculations reveal weakened bonding of hydrogen and higher diffusion barriers in the confinement. Furthermore, local density of hydrogen atoms has a significant influence on their shape and properties. For a hydrogen density of 0.25 ML, the graphene sheet switches to the weaker bound van der Waals configuration, resulting in a broad confinement with similar properties as the clean metal surface. For a hydrogen density of 0.04 ML, the graphene behaves like a carpet and bends up locally around the hydrogen atom. This presses the hydrogen atom to the surface, resulting in lower intercalation energy and a higher diffusion barrier. The RPMD simulations were used to quantify the effect of temperature and nuclear quantum effects on the diffusion. For 0.25 ML hydrogen coverage, the diffusion coefficients are similar to the clean surface, with a crossover temperature to the deep-tunneling regime of ∼100 K, whereas for 0.04 ML, diffusion at low temperatures is significantly decreased. At temperatures above 200 K, on the other hand, diffusion is more similar for both hydrogen coverages due to a more flexible graphene sheet. This study reveals that two-dimensional confinements adapt to their content, and full-dimensional simulations with the inclusion of nuclear quantum effects can greatly enhance our understanding of them, needed for their targeted usage as storage media or catalysts.

Chirped-pulse Fourier transform microwave spectrum of the HCl–DCl heterodimer

Hydrohalic acid dimers provide a fundamental opportunity to study hydrogen bond rearrangement dynamics at a high level of detail. The (HCl)2 and (DCl)2 homodimers do not have a pure rotational spectrum due to rapid geared tunneling motions that interchange the role of the hydrogen bond donor and acceptor. In this work, we report the pure rotational spectrum of HCl–DCl, which has a preference for deuterium in the hydrogen bond donor position. However, the quadrupole coupling constants indicate a significant amount of geared tunneling, consistent with significant zero-point wavefunction amplitude in the less stable DCl–HCl configuration. A comparison of experimental results with previously published wavefunction calculations based on model and ab initio potentials is consistent with a picture in which about 14% of the probability density distribution is located in the less stable well.

Ion dynamics in hexagonal boron nitride ionogel electrolytes

Ionogel electrolytes incorporating exfoliated hexagonal boron nitride (hBN) nanoplatelets are promising materials for next-generation energy storage systems. However, detailed understanding of their ion transport properties at the molecular level remains limited. This study employs diffusion and relaxation nuclear magnetic resonance (NMR) techniques, including fast-field cycling (FFC) NMR, to investigate the dynamics of ionic species in hBN-ionogels. By spanning a broad frequency range from 30 kHz using FFC NMR to high-field NMR (500–800 MHz), we reveal distinct relaxation mechanisms governing ion dynamics in ionogels with and without lithium salts. Our results highlight the role of hBN in modulating molecular rotation and translational motion, significantly affecting 1H and 19F relaxation profiles. The presence of Li+ alters the dynamic behavior in ionogels, enhancing anion mobility at the interface. Notably, 7Li relaxation reveals strong interactions with the hBN surface that cannot be detected by diffusion NMR. These findings underscore the importance of spanning a broad frequency range in NMR studies of ionogels and provide critical insights into optimizing their design as novel electrolytes.

Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection

This work finds that there are eight distinguished symmetry breaking minimum energy conical intersections (MECIs) between the N/V states of ethylene, in which the first four of them are closer to the reactant configuration than the remaining four. Consequently, the initially excited ethylene has a higher probability to relax to the first four MECIs or their adjacent configurations. Moreover, the ground potential energy surface around the first four MECIs has an asymmetric peaked topology and tilts toward the reactant configuration. Therefore, the cis–trans photoisomerization reaction in ethylene can exhibit the stereoselectivity of returning more back to the reactant rather than forming the product. In addition, the geometry–electronic structure relation and the geometric phase effect associated with a conical intersection were demonstrated by employing the adiabatic-to-diabatic analysis, in which the complete active space self-consistent-field wave function is represented by the equivalent covalent and ionic valence bond functions.

Erratum: “Photoelectron spectrum of isothiocyanic acid, HNCS: Theory and experiment” [J. Chem. Phys. 162, 164310 (2025)]

Hopping mediated transport between finite pools of redox proteins

Transport reactions in biology involve the flow of particles—electrons, ions, or molecules—between reservoirs. We explore how electron transport between finite reservoirs depends on the nature of the reservoirs, including their size, occupancy, and interactions. We compare the transport kinetics produced by narrowband and wideband infinite reservoir models (described earlier) with a finite narrowband reservoir model. The transport between finite reservoirs is found to depend on both the initial charge distribution and the number of carriers present. Whether or not a steady-state transport regime is accessed prior to reaching the equilibrium charge distribution depends on these initial conditions.

Unsupervised tracking of local and collective defects dynamics in metals under deformation

Metals owe their unique mechanical properties to how defects emerge and propagate within their crystal structure under stress. However, the mechanisms leading from the early emerging (local) defects to the amplification of dislocations (collective plastic events) are not easy to track. Here, using tensile-stress atomistic simulations of a copper lattice as a case study, we revisit this classical problem under a new perspective based on local dynamics rather than on purely structural arguments. We use a data-driven approach that allows tracking how local fluctuations emerge and accumulate in the atomic lattice in space and time, anticipating/determining the emergence of local or collective structural defects during deformation. Building solely on the general concepts of local fluctuations and spatiotemporal fluctuation correlations, this approach allows characterizing in a unique way the evolution through the elastic, plastic, and fracture phases, describing metals as complex systems where collective phenomena originate from local dynamical triggering events.

Semiclassical transition state theory through the lens of the restricted partition function

The wide adoption of transition state theory in resolving the rates of molecular processes relies on the simplification from reducing the formal and numerical expense of dynamics by a geometric constraint. Such a reduction is at odds with the uncertainty in localization that the uncertainty principle requires. While many forms of semiclassical transition state theory (SCTST) have been aimed at addressing this challenge, a popular approach has relied on resolving the underlying phase space structure of the exact rate formula to leverage Bohr–Sommerfeld quantization. The Hernandez–Miller SCTST reframed the thermal rate formula into an integral of the so-called restricted partition function (RPF) over the action associated with the reaction. The density-of-state SCTST has reframed the rate formula in terms of the instanton’s density of states (DoS). Here, we show the relationship between the RPF-SCTST and the DoS-SCTST and derive the latter from the former. In this way, we help unify these branches of SCTST and provide a clearer formalism for future advances.

Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents

The rational design of solar energy catalysts requires a mechanistic understanding of the ultrafast interactions with the solvent environment. We have designed a new Cu(I)–anthraquinone framework (CuEthyneAnQ) to serve as a model for studying hydrogen-bonding effects in charge accumulating photocatalysts. Herein, we report the ground and excited-state characterization of CuEthyneAnQ by electrochemical and ultrafast optical transient absorption (OTA) spectroscopy measurements. Significant stabilization of the AnQ-centered reductions due to hydrogen-bonding was observed by electrochemical measurements in protic solvent mixtures. Analysis of the excited-state photophysics with OTA reveals electron transfer occurring in tens of picoseconds after metal-to-ligand charge transfer excitation, resulting in the charge-separated state of Cu(II)EthyneAnQ·–. Charge recombination occurs in 4 ns in aprotic solvent and extends to 19 ns in protic solvent. In order to examine the influence of hydrogen-bonding on the electron-transfer dynamics, we performed OTA measurements on CuEthyneAnQ in varying aprotic:protic solvent mixtures. We observe three effects that depend on the concentration of the protic solvent: (1) after charge separation, a diffusion-limited hydrogen-bond forms with the reduced AnQ·–; (2) the slowdown in charge recombination with protic solvent addition is due to hydrogen-bond stabilization in accordance with Marcus theory; and (3) a spectral shift occurs in the charge-separated state due to an increasing number of hydrogen-bond interactions. Our results are supported by time-dependent density functional theory calculations with explicit solvent hydrogen-bonding interactions. These insights underscore the potential of Cu-based donor–acceptor complexes and mixed-solvent systems to offer valuable guidelines for the design of more efficient photocatalytic systems.

The high throughput construction and analysis of bilayers of tetrahedra

A method for generating significant numbers of network configurations is developed appropriate to bilayers of systems such as SiO2, GeO2, and aluminosilicates. The presence of a mirror plane allows the bilayer structures to exactly map onto a two-dimensional network of three-coordinate nodes (equivalent to a percolating network of rings). A bond switching algorithm is employed to generate a range of disordered (amorphous) network topologies (characterized by the ring size distribution and the nearest-neighbor connectivities, as measured by the Aboav–Weaire Law and assortativity). Bilayer configurations are generated from these networks, and energy minimizations are performed using a hierarchy of potential models: a purely harmonic potential, a harmonic potential with an inter-tetrahedral repulsive term, a rigid-ion model, and a polarizable-ion model. The harmonic potential shows a flexibility window whose extent depends on the spatial extent of the inter-tetrahedral repulsive term. The window becomes less well-defined for higher level (rigid-ion and polarizable-ion) models. Distortions of the bilayer networks are characterized with reference to both the ideal (hexagonal) crystal and the amorphous networks. In addition, a “pore evaporation” algorithm is developed and used to generate a range of potential zeolitic bilayer networks. These networks, which are ordered but contain significant numbers of non-hexagonal rings, provide a useful contrast to the disordered networks.

Time-resolved nonlinear microspectroscopy with Gaussian beams: Photon echo and spatially encoded coherence

We extend our theoretical framework for time-resolved nonlinear microspectroscopy [M. Cho, J. Chem. Phys. 162, 124201 (2025)] to coherent four-wave-mixing spectroscopy using paraxial Laguerre–Gaussian (LG) beams. Unlike pump–probe or transient absorption techniques, photon echo is highly sensitive to the spatial phase structure of LG beams. This sensitivity arises because coherence evolution in inhomogeneously broadened absorbers depends on the radial and azimuthal indices of the LG modes used in the write-and-read processes within the photon echo configuration. Recent advances in spatial light modulators, metasurfaces, and ultrafast laser techniques have significantly improved spatial and temporal control over quantum materials. These innovations enable new approaches to studying heterogeneous systems, developing multidimensional microspectroscopy, and exploring alternative quantum information storage methods. In this work, we investigate photon echo signals generated by LG beams and derive analytical expressions for rephasing and non-rephasing photon echoes. Our results reveal how beam parameters influence nonlinear spatiotemporal responses, capturing spatial variations in pulse amplitudes, phases, and inhomogeneity-induced dephasing and rephasing. We show that customized ultrafast pulses and structured spatial light fields can enhance the spatial separation of photon echo signals and increase the density of stored quantum information. This work advances nonlinear molecular spectroscopy and quantum information science by leveraging structured light fields and ultrafast optics.