Visible light (VL, 400-700 nm) and long wavelength UVA1 (VL + UVA1, 370-700 nm) have been reported to cause erythema in light skin phototypes, Fitzpatrick skin types I-III (FST I-III), and to exacerbate pigmentary dermatologic conditions (e.g., melasma, hyperpigmentation, post-inflammatory hyperpigmentation) in individuals with dark skin phototypes (FST IV-VI). Until recently, limited options existed for photoprotection against VL + UVA1, including tinted formulations containing iron oxides (Fe2O3) or pigmentary titanium dioxide (TiO2), as well as antioxidant-enriched sunscreen systems. Zinc oxide (ZnO) and TiO2 are often utilized in the development of mineral-based (inorganic) sunscreens as the active ingredients to protect against broad spectrum Ultraviolet (UV) radiation via their absorption properties. However, some of these products often leave a white cast, particularly on dark skin, making these products unfavorable, altering skin tone appearance leading to concerns for sunscreen compliance. Tinted sunscreens (Fe2O3) are designed to enhance cosmetic elegance and improve compliance across diverse skin tones. This study aims to evaluate the photoprotection properties of a novel Zn-based inorganic tinted sunscreen enriched with five antioxidants (5 AOX) against VL + UVA1 induced biologic effects (hyperpigmentation and erythema). Twelve healthy adult subjects with FST IV-VI were enrolled and the effectiveness of the new Zn/Fe2O3/5 AOX sunscreen, compared to several commercially available tinted and non-tinted mineral sunscreens, was evaluated. The erythema and pigmentation assessments were performed by diffused reflectance spectroscopy (DRS), polarized photography, and investigator global scoring immediately, 24 h, and 7 days after irradiation (320 J/cm2). DRS results demonstrated that the novel Zn/Fe2O3/5 AOX effectively reduced immediate erythema and pigmentation as well as delayed pigmentation when compared with formulas containing ZnO only (p < 0.05). Not all inorganic/Fe2O3 formulas significantly reduced erythema and pigmentation induced by VL + UVA1 when compared with the ZnO only formula. These results highlight the enhanced effects of 5 AOX-enriched tinted mineral sunscreen to be photoprotective against VL + UVA1, with a blendable tint designed for use on skin of all colors aimed at improving patient compliance and overall sunscreen use.

The optical response of pH-sensitive porphyrins depends critically on the protonation site, not merely on the total charge accumulated. Using first-principles linear-response theory, we systematically map all symmetry-distinct protonation states of tetrakis(p-aminophenyl)porphyrin (TAPP), from neutral to fully protonated (+6), revealing that peripheral and core protonation produce fundamentally different photophysical outcomes. Peripheral protonation progressively attenuates Q-band intensity while leaving the macrocyclic core electronically intact, whereas core protonation drives conformer convergence, pronounced Q-band red-shifting, intensification, and merging of split-transition upon diprotonation. Q-band oscillator strength thus evolves nonmonotonically across protonation topologies─enhanced by core protonation through orbital mixing and suppressed by peripheral protonation through donor decoupling. At intermediate mixed protonation states (+4/+5), remaining unprotonated aminophenyl groups act as donors in aminophenyl-to-macrocycle charge transfer (CT) excitations, identified through charge-density difference (CDD) analysis. Core protonation additionally widens the singlet-triplet gap (ΔEST) relative to peripheral protonation, with implications for intersystem crossing (ISC) and triplet-state engineering. Together, these results establish protonation topology as a molecular design parameter for controlling absorption, CT character, and excited-state properties in pH-responsive porphyrin systems.

Solvent-induced modulation of electronic absorption, fluorescence and third-order nonlinear optical properties in a tailored Schiff-base chromophore: Experimental and computational insights

This study evaluates the effects of temperature variations during ionizing radiation processing on soda-lime glass, as well as the bleaching of γ-irradiated samples through exposure to light radiation. Glass samples were subjected to γ-ray doses ranging from 2 kGy to 25 kGy under two temperature conditions: room temperature and dry ice cooling. The effects of ionizing radiation on samples were analyzed using UV-Vis spectrophotometry and colorimetry. The results indicate that irradiation at dry ice temperatures significantly mitigates radiation-induced darkening compared to irradiation at room temperature. Additionally, subsequent exposure of irradiated glasses to different light wavelengths was investigated, revealing that UVB radiation effectively restores transparency lost due to irradiation. These findings provide valuable insights for the conservation and restoration of glass-based cultural heritage materials, where preserving original visual properties is essential. • Lower irradiation temperatures significantly reduce radiation-induced darkening in soda-lime glass. • Post-irradiation UVB exposure effectively restores the transparency of γ-irradiated glass samples. • Controlled temperature and light exposure can mitigate the visual effects of irradiation on glass materials. • Understanding radiation-induced optical changes aids in developing preservation strategies for historical glass artifacts.

The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties plays a critical role in early-stage drug discovery. While artificial intelligence (AI) has demonstrated transformative potential in revolutionizing this field, existing computational tools remain constrained by limitations in throughput, interpretability, and immobilized modeling frameworks. To address these challenges, we developed ADMETPred, an innovative platform that integrates machine learning and graph neural networks to deliver rapid, accurate, and comprehensive ADMET profiling. Trained on rigorously curated datasets comprising 120,616 compounds, ADMETPred employs 189 models combining LightGBM, XGBoost, Random Forest, and graph attention network to predict 27 drug pharmacokinetic, metabolism, and toxicity endpoints. Compared with current tools, ADMETPred demonstrates superior predictive accuracy by leveraging multi-algorithm synergy, high-throughput batch processing capabilities with parallelized architecture, and customizable workflows for improved prediction flexibility. Notably, the platform integrates an interpretable, attention-driven substructure highlighting module to bridge predictions with actionable structural optimization insights. Case studies spanning post-market drug surveillance, natural product toxicity screening, and lead compound preclinical safety assessment demonstrated alignment with experimental and clinical evidence. In summary, ADMETPred provides a practical resource to enhance early-stage drug development by combining lowered usage barriers with reliable ADMET profiling, freely accessible at http://admetpred.pumc.ai-tcm.cn/ .

This study aimed to design and synthesize novel 3-pentyl-substituted 1,2,4-triazole-5-thione Schiff base derivatives and evaluate their dual inhibitory potential against urease and α-glucosidase enzymes. The target compounds (6a-e) were synthesized via an ultrasound-assisted condensation method under mild conditions. Structural characterization was performed using Fourier Transform Infrared (FT-IR), 1H/13C nuclear magnetic resonance (NMR), and Liquid chromatography mass spectrometry (LC-MS) analyses. Enzyme inhibitory activities were evaluated using standard spectrophotometric assays, while molecular docking studies were conducted to investigate binding interactions. In silico absorption, distribution, metabolism, and excretion (ADME) properties were predicted using SwissADME. All compounds exhibited measurable inhibitory activity against both enzymes. Among them, compound 6c demonstrated the highest potency (urease IC50 = 14.14 ± 2.61 μg/mL; α-glucosidase IC50 = 13.14 ± 0.42 μg/mL), showing activity comparable to reference inhibitors. Docking analysis revealed favorable binding interactions, including hydrogen bonding and hydrophobic contacts, particularly for 6c. ADME predictions indicated favorable pharmacokinetic profiles for compounds 6a-6d. The results highlight the potential of triazole-Schiff base hybrids as dual-enzyme inhibitors, with compound 6c identified as a promising lead for further optimization.

Boron is characterized by its small atomic radius, strong electron-accepting ability, and high electronegativity. Oxoboron (B-O) clusters can modify the coordination environment of transition metals, thereby tuning the band gap structure of catalysts and enhancing the light absorption properties of TMAPs. {BnNi6SiW9}2 (n = 0, 1, 2, 3, corresponding to compounds 1/2/3/4, respectively). As the number of boron atoms increased, the band gap structures of catalysts 1-4 were rapidly adjusted, with conduction band (CB) positions following the trend 4 < 3 < 2 < 1, leading to progressively enhanced photocatalytic performance. Additionally, the incorporation of B-O clusters enhanced light absorption in the near-infrared region, improving photothermal conversion.

Traumatic hemorrhage is a leading cause of mortality, posing a significant threat to life. Zeolite has been recognized as a promising hemostatic material due to its unique features, including a micropore structure and absorption properties. However, the zeolite-based hemostatic material can cause tissue burns or thrombosis mainly due to the significant heat released during hydration or the residual zeolite particles in trauma tissues. Focusing on this problem, we developed a Beta zeolite/gauze composite hemostatic material using an innovative pre-deposition seeding and in situ growth strategy. This method effectively produces cubic-shaped Beta crystals (∼200 nm) that are firmly anchored to the gauze fibers. The pre-deposited seeds help subsequent crystal growth and nutrient consumption, resulting in a material with high zeolite loading (25.8%), strong adhesion (zeolite retention after three times of sonication was ∼96.1%), and relatively low hydration enthalpy (282.9 J/g). In both in vivo and in vitro tests, the Beta-P/Gauze group demonstrated a mean clotting time and blood loss approximately half that of plain gauze while causing minimal thermal damage. This improved performance is ascribed to its high zeolite loading and excellent absorption capacity. Combining mechanical strength, biocompatibility, and high efficacy, Beta-P/Gauze offers a promising option for emergency trauma care.

In thin layers of the 2D magnetic semiconductor CrSBr, very recent studies identified two distinct band-edge optical resonances, believed to arise from distinguishable bulk and surface excitons. This behavior reportedly originates from the highly anisotropic nature of CrSBr─particularly in its antiferromagnetic state─where excitons are effectively confined within individual monolayers, such that excitons in the two surface layers "see" a different local dielectric environment and have a lower resonance energy. To explore this scenario, here we investigate optical absorption properties of few-layer CrSBr in magnetic fields. In addition to the fundamental exciton resonance at ∼1.36 eV, we observe an absorption resonance ∼20 meV lower in energy. Compared to the fundamental transition, this resonance redshifts only half as much in small magnetic fields that induce ferromagnetic order, while in high fields to 55 T it exhibits a smaller diamagnetic shift. Both behaviors point to distinguishable populations of bulk and surface excitons in CrSBr.

ABSTRACT Oil palm trunk is one of the main oil palm biomass generated in palm oil plantations with limited use. This study investigates the effect of varying OPTF weight fractions (0%, 2%, 4%, 6%, and 8%) on the properties of foamed concrete (FC) with densities of 750, 1150, and 1550 kg/m3. The study quantitatively assesses the fresh-state, transport, thermal, and mechanical properties of FC, including workability, water absorption, porosity, flexural and compressive strength, ultrasonic pulse velocity (UPV), and thermal conductivity. The results show that the inclusion of 4% OPTF at 750 kg/m3 and 6% OPTF at 1150 and 1550 kg/m3 optimally enhanced the mechanical and thermal properties of FC. Specifically, the flexural strength of FC increased by up to 141% at 1550 kg/m3 with 6% OPTF, and the compressive strength improved by 79% at 1150 kg/m3. Water absorption and porosity decreased with the addition of OPTF, while workability decreased in proportion to the OPTF weight fraction. Ultrasonic pulse velocity (UPV) increased by 12.5% at 750 kg/m3 with 6% OPTF, and thermal conductivity decreased by up to 27.6% at 750 kg/m3 with 6% OPTF. These findings highlight the significant improvements in the mechanical and thermal properties of FC incorporating OPTF.

Screening of ACE inhibitory peptides in digestive products of TGase-induced GCSG and evaluation of their absorption and transport properties.

Ferroelectric domain walls endow ferroelectric materials with sub-bandgap near-infrared (NIR) light absorption properties, holding broad prospects for the development of infrared visual synaptic functions. Their stable behavior in two-dimensional (2D) in-plane ferroelectric materials under external out-of-plane electric fields lays a material foundation for building 2D NIR visual synapses─additionally, the in-plane polarization characteristic further enables optical polarization-sensitive characteristics. Herein, we fabricate a multilayer graphene (Gr)/NbOCl2/Gr heterojunction using a wide-bandgap 2D in-plane ferroelectric material and exploit the NIR light absorption properties of ferroelectric domain walls to achieve NIR visual synaptic functions at ultralow voltage. We investigated the heterojunction's responses to external bias, pulse frequency, and pulse intensity in the 808 nm-2200 nm wavelength range, along with its paired-pulse facilitation/depression (PPF/PPD) and multipulse characteristics. Specifically, the heterojunction can implement synaptic functions at 1 mV, with a single-pulse energy consumption as low as 8.74 fJ, and achieves nearly symmetric PPF/PPD characteristics under positive/negative voltages. Notably, the heterojunction shows excellent optical polarization sensitivity, with a polarization ratio up to 9.12 under 1064 nm light illumination. This work offers key technical and theoretical support for advancing high-performance 2D NIR polarization-sensitive visual synapses and accelerates the application of ferroelectric domain wall materials in next-generation visual neuromorphic computing.

Per- and polyfluoroalkyl substances (PFAS) are widely present in solid matrices and aqueous environments, and their bioaccumulation and inherent toxicity pose severe threats to human health. Emerging short-chain PFAS present formidable challenges for the design of their sensing material, owing to their amphiphilic structures that induce weak host-guest interactions and the absence of intrinsic UV-vis absorption and luminescence properties. Herein, a functionalized metal-organic framework, UiO-66-0.8NH2, was synthesized as a high-performance luminescence sensor for the selective detection of perfluorohexanoic acid (PFHxA), a typical short-chain PFAS. Benefiting from its precisely tailored pore structure and favorable host-guest interactions, UiO-66-0.8NH2 exhibits a sensitive and visual "turn-on" fluorescence response toward PFHxA in aqueous media. Mechanism studies revealed that the synergistic effect of hydrophobic and electrostatic interactions, regulated by the ratio of mixed ligands, contributes to the strong affinity between the sensing material and PFHxA. This work provides a finely regulated system for the facile and rapid detection of PFAS in water and reveals the key structural factors governing the effective sensing performance of MOF-based materials.

The development of sodium-ion battery (SIB) anode materials is limited by the instability of the solid electrolyte interphase (SEI) and unclear degradation mechanisms, which severely restrict their rate performance and cycle life. To address these challenges, we synthesize Co1.29Ni1.71O4/NiFe2O4 heterostructures as SIB anodes through high-temperature calcination of a tri-metallic layered double hydroxide. Density functional theory and molecular dynamics (MD) simulations reveal that this design can rationally modulate the electronic structure of anodes, as well as the absorption and diffusion properties of ions, which promote an efficient desolvation process and induce the directional formation of a rich inorganic SEI layer, thereby enabling rapid and stable sodium storage. Notably, by investigating the variation in SEI components during cycling, we have, for the first time, established a direct correlation between the evolution of the key component NaF in the SEI layer and the characteristic four‑stage (increase‑drop‑recovery‑decay) capacity fluctuations in SIBs. Consequently, a new perspective on battery degradation mechanisms involving temporal and spatial heterogeneity at the electrode/electrolyte interface is proposed. These groundbreaking insights offer crucial theoretical foundations and new perspectives for a deeper understanding of interface formation and evolution mechanisms. They also provide valuable guidance for designing high-performance SIBs through electrode interface engineering strategies.

Photothermoelectric (PTE) detectors have attracted extensive attention due to the advantages of no external bias, negligible 1/f noise, and low fabrication cost for arrayed and miniaturized devices, and they circumvent the bandgap limitation of traditional photon detectors. However, the practical application of current mainstream PTE materials remains severely hindered by their poor high-temperature stability, especially in harsh scenarios including high-temperature monitoring and industrial waste-heat detection. In this work, CaTiO3 is selected as the PTE material owing to its outstanding high-temperature stability, excellent chemical stability, non-toxicity, and low cost. Nevertheless, intrinsic insulating CaTiO3 possesses neither efficient optical absorption nor favorable thermoelectric properties. Herein, abundant oxygen vacancies are introduced to endow CaTiO3 with broad-spectrum optical absorption via the formation of defect energy levels within the bandgap. Meanwhile, La doping was employed to improve its thermoelectric performance. As a result, the La0.2Ca0.8TiO3 sample achieves a responsivity of ≈300mAW-1 and a noise level below 5 × 10-9WHz-1/2 across a broad spectral range when only intrinsic resistance is considered. It well meets the application needs of harsh civilian environments with no strict requirement for response speed. This work offers a feasible strategy for developing high-performance PTE detectors applicable to high-temperature and harsh working conditions.

The local treatment of solid tumors through photoactivated therapies demands the development of alternative strategies independent of oxygen levels, which are often very low in cancerous tissues. In this regard, the combination of an efficient reactive oxygen species (ROS) photogenerator with a drug that covalently targets DNA represents a valuable approach due to the in situ combination of type I/II photodynamic reactions with the covalent blockage of the DNA biological function. In this context, the theoretical framework of the chemical events that cause the observed phototoxicity is far from being fully understood, especially the dynamic factors, timescales, and environmental effects. This work sheds light on the molecular basis of these events by studying the DNA photoreactivity of a Ru(II)/Os(II) and a Pt(II) bimetallic assembly via microsecond molecular dynamics and multiscale biased quantum mechanics/molecular mechanics (QM/MM) MD simulations. Analysis of the DNA interaction modes reveals persistent major/minor groove interactions of the photosensitizer and a thermodynamically favored DNA intercalation. On the other hand, the free energy landscapes reveal kinetically fast (energy barriers ca. 6 kcal·mol-1) ligand exchange reactions between the N7 position of guanine and the platinum center in the triplet excited state, clearly highlighting the role of light in accelerating the chemical process. Additional analyses suggest that DNA intercalation, often associated with high cellular toxicity, could instead be seen as an opportunity to increase phototoxicity indexes by reducing the DNA conformational space available for photoreactions and improving absorption properties.

The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of drugs are critical to their efficacy and safety in clinical trials; however, traditional machine learning methods have limited generalization ability in ADMET prediction due to insufficient data. To address this issue, we developed DCPM-ADMET, an innovative pre-trained model with higher accuracy, whose architecture employs a two-component system, an XLNet-based module for capturing the deep semantics of molecular sequences, and a specialized RNN-based component (GRU) designed to encode global molecular property descriptors into high-dimensional latent representations for robust property extraction. By further incorporating ECFP fingerprints to capture local substructures, the model outperforms traditional methods and most pre-trained models in prediction accuracy on multiple benchmark datasets for molecular properties; additionally, we fine-tuned it on a self-constructed database containing 465,470 entries covering 97 ADMET properties, and by integrating these 97 prediction models and 36 computational properties, we further developed a free online ADMET prediction tool with 133 endpoints (available athttp://admet.bioai-global.com/), which is designed to assist researchers in conducting comprehensive molecular ADMET predictions.Scientific contributionThe development of DCPM-ADMET provides a robust and effective framework for molecular property prediction in computational pharmacology. Our architecture innovatively employs a dual-component system: an XLNet-based module for deep capture of molecular sequence semantics, a multi-task GRU module for joint SMILES translation and physicochemical property descriptor regression. Furthermore, we incorporate ECFP fingerprints to achieve exhaustive substructural feature encoding. Leveraging this multimodal fusion strategy, DCPM-ADMET exhibits superior predictive performance across diverse molecular property benchmark datasets, outperforming both traditional fingerprinting methods and state-of-the-art pre-trained models. Subsequently, we fine-tuned the model on a self-developed proprietary database-currently the largest of its category-comprising 465,470 entries that cover 97 ADMET endpoints (including 43 regression tasks, the highest number reported to date). By integrating the 97 resultant prediction models with 36 computed physicochemical properties, we have developed and made publicly available a free, high-throughput online ADMET prediction tool with 133 endpoints which is poised to serve as a novel and valuable alternative for guiding early-stage drug discovery and safety assessment.

Vodobatinib (K0706) is a novel, orally bioavailable Bcr-Abl 1 tyrosine kinase inhibitor designed to overcome resistance mutations such as T3151 in chronic myeloid leukemia. While its clinical efficacy and safety are under investigation, there is limited information on vodobatinib preclinical absorption, distribution, metabolism, and excretion properties and tissue distribution. The objective of this study is to evaluate vodobatinib solubility in phosphate buffer and biorelevant media, metabolic stability in liver microsomes and hepatocytes across species, permeability using MDCK-MDR1 cells, plasma protein binding via equilibrium dialysis, CYP phenotyping and CYP inhibition. Tissue distribution was assessed in male Sprague-Dawley rats following oral administration (2.0 mg/kg), with plasma and tissue samples collected over a 24-hour period. Vodobatinib exhibited poor solubility in phosphate buffer (2.5 µM), but showed improved solubility in biorelevant media. It demonstrated high metabolic stability in liver microsomes and hepatocytes of rats and dogs, with moderate stability in humans. Permeability studies indicated low efflux liability. Plasma protein binding was extensive (>99.8%) across species. Metabolism was primarily mediated by CYP3A4 (≈70%), with minor involvement from CYP2C19 and CYP2D6. CYP inhibition was weak to moderate, suggesting a low potential for drug-drug interactions. Vodobatinib showed high distribution to the liver, intestines, and kidneys, with low brain penetration. Vodobatinib demonstrates a favorable preclinical absorption, distribution, metabolism, and excretion profile, with high metabolic stability, minimal efflux liability, and selective tissue distribution. These findings support its continued clinical development in chronic myeloid leukemia and potentially other Bcr-Abl 1 driven malignancies.

In this study, we present an experimental application of a label-free surface plasmon polaritons (SPP) method for the detection of CF®680 dye-labelled bovine serum albumin (BSA). We show the optical properties of the BSA-CF680 complex and the adsorption analysis of this bio-complex on the SPP sensing surface. The total internal reflection ellipsometry and fluorescence microscopy method were used to analyse the absorption and fluorescence properties of BSA-CF680. It was demonstrated that the SPP's quality factor increased when a labelled BSA-CF680 biomolecule complex was used compared to non-labelled BSA, indicating coupling between SPP and biomolecules. However, the number of biomolecules adsorbed to the surface shows that a higher emitter count or lower mode volume is required to reach the strong coupling regime. This approach of combining a label-free method with labelled biomolecules can pave the way for an alternative biomolecule detection method through spectral analysis.

The microwave shielding properties of epoxy (EP) composites (CMs) with different types of fillers (thermally expanded graphite (TEG), TEG modified with Ni, carbon nanotubes (CNT), iron particles (Fe), mixture (CNT/30%Fe), and 3-layer composite structures (CSs) were investigated in the frequency range of 26–60 GHz. The CM with porous TEG-Ni filler exhibited the best electromagnetic radiation (EMR) shielding parameters and high EMR absorption. The observed significant enhancement of microwave absorption capability for CSs occurs due to the gradient distribution of nanocarbon content in CS layers that provides a good impedance matching and an increase in EMR absorption (A = 0.87–0.97) inside CSs.