Although Li4SiO4-based sorbents show great potential for high-temperature CO2 capture, conventional formulations derived from pure SiO2 suffer from high synthesis costs and kinetic limitations. This work proposes a sustainable alternative by utilizing raw, unpurified natural diatomite from Río Negro (Argentina) as the silicon precursor. A series of Li4SiO4 sorbents were prepared via a two-step mechano-thermal method, optimizing the initial nLi2CO3-SiO2 molar ratio to 1.7-1.8 to maximize yield and performance. Physicochemical, thermodynamic, and kinetic properties were evaluated and contrasted against a commercial reagent reference (LS). The diatomite-derived sorbent (LD) achieved remarkable experimental CO2 capture capacities of 27 wt% under pure CO2 (at 650 °C) and 22 wt% under a diluted 10% CO2 atmosphere (at 575 °C) demonstrating excellent cyclic stability over 10 cycles. Thermodynamic and kinetic studies via the van 't Hoff and Kissinger equations yielded a reaction enthalpy of 135 kJ mol-1 and a decarbonation activation energy of 210 kJ mol-1, outperforming the commercial benchmark. Structural and morphological analyses suggest that native impurities in the diatomite likely induce a beneficial lattice contraction, while promoting the in situ formation of a stable LiFeO2 secondary phase alongside an alkali-metal eutectic molten phase. Rather than hindering performance, these built-in dopants act synergistically to prevent sintering and bypass solid-state diffusion barriers. These findings validate Argentine diatomite as a strategically advantageous, low-cost regional precursor for manufacturing highly efficient Li4SiO4 sorbents tailored for practical carbon capture application.
The selective sequestration of actinides from highly acidic nuclear waste remains a significant challenge because of their complex aqueous speciation, corrosive processing environments, and the stringent requirements for radiation stability and sorbent recyclability. Herein, a copper-engineered cobalt ferrite magnetic nanoadsorbent (Cu-CoFe2O4) was synthesized via a facile co-precipitation method and systematically evaluated for the selective removal of Pu(iv), Pu(vi), and Am(iii) from nitric acid media. The concentrations of the radionuclides before and after adsorption were quantified by radiometric analysis using α-spectrometry for plutonium isotopes and γ-spectrometry for americium, enabling reliable assessment of adsorption performance under simulated nuclear waste conditions. Copper incorporation into the cobalt ferrite spinel framework tailors the surface coordination environment and creates chemically active hydroxyl-rich nano-interfaces that promote strong inner-sphere interactions with actinide species. The engineered nanoadsorbent exhibits excellent affinity toward Pu(iv), Pu(vi), and Am(iii), following the selectivity sequence Pu(iv) > Pu(vi) > Am(iii), with distribution coefficients of 9500, 8400, and 7200 mL g-1, respectively. Adsorption follows pseudo-second-order kinetics and is well described by the Langmuir isotherm, indicating an endothermic monolayer chemisorption process dominated by surface complexation. Mechanistic investigations based on PXRD, FTIR, XPS, and surface charge analysis reveal that the enhanced adsorption originates from cooperative coordination between surface hydroxyl groups and the engineered Cu-modified spinel interface. Furthermore, the magnetic nanoadsorbent demonstrates excellent γ-radiation resistance, rapid magnetic separation, and efficient regeneration with minimal loss of extraction efficiency over repeated adsorption-desorption cycles. Owing to its high selectivity, radiation tolerance, magnetic recoverability, and operational durability, Cu-CoFe2O4 represents a promising candidate for the treatment of low-level radioactive liquid waste and other acidic actinide-bearing streams. This study highlights interface engineering of magnetic spinel nanomaterials as an effective strategy for developing next-generation radiation-resistant adsorbents for sustainable nuclear waste management.
The use of biodegradable materials in food packaging has gained increasing attention as a sustainable alternative to conventional plastics. In this study, calcium chloride-loaded nanofilms were developed using sodium alginate (NaAlg) as the primary polymer matrix, with chitosan (Ch) added at varying concentrations, resulting in three formulations (NF1-NF3). The films were further reinforced with bimetallic ZnO@MgO nanoparticles to enhance functionality. Comprehensive characterization was conducted to evaluate structural, morphological, thermal, and mechanical properties. FTIR analysis confirmed strong interactions between NaAlg and Ch, indicating successful formation of a blended polymer network, while characteristic bands verified nanoparticle incorporation. SEM observations showed that increasing chitosan content resulted in denser, rougher film surfaces, suggesting enhanced intermolecular interactions. Thermal analysis demonstrated improved stability of the nanofilms compared to neat polymers, likely due to crosslinking effects and the presence of inorganic nanoparticles. Mechanical testing revealed enhanced tensile properties across all formulations compared with pure alginate films. Biocompatibility assessment using Vero and Wi-38 cell lines confirmed low cytotoxicity, with cell viability remaining above safe limits. Antimicrobial activity significantly increased with higher chitosan and nanoparticle content, with NF3 showing the strongest inhibition against the tested microorganisms. Additionally, antioxidant activity improved progressively, reaching 87.50% in NF3. Moreover, biodegradation of the formulated films in soil was rapid. Calcium and bimetallic ion migration test exhibited controlled release in the food simulation system. In conclusion, the developed alginate-chitosan nanofilms reinforced with ZnO@MgONPs exhibited enhanced physicochemical, mechanical, antimicrobial, and antioxidant properties, highlighting their strong potential as safe and effective biodegradable materials for active food packaging applications.
Silver nanoparticles (AgNPs) were successfully synthesised using Morus rubra leaf decoctions prepared using two solvent systems: aqueous (MR-AgNPs-Aq) and hydroalcoholic (MR-AgNPs-HA). The impact of solvent formulation on nanoparticle formation, structural properties, and biological activity was studied. Ultraviolet-visible (UV-vis) absorption analysis validated the synthesis of the nanoparticles through a distinctive plasmonic absorption peak around 450 nm for MR-AgNPs-Aq and in the 500 nm wavelength region for MR-AgNPs-HA, suggesting differences in particle growth and interaction with phytochemicals. FTIR analysis indicated the phytochemicals such as phenolics and flavonoids involved in nanoparticle reduction and stabilisation. Both XRD and SAED confirmed the face-centred cubic (FCC) crystal structure of silver nanoparticles. SEM and TEM analyses showed that the particles were predominantly spherical in morphology. MR-AgNPs-HA particles were smaller, around 12 nm, and more evenly sized. MR-AgNPs-Aq particles were bigger, around 17 nm, and less uniform. The synthesised AgNPs showed concentration dependent antibacterial activity. At 10 mg mL-1, the inhibition zones ranged from 7-14 mm for MR-AgNPs-Aq and 7-15 mm for MR-AgNPs-HA against the tested bacterial strains. Antifungal activity was more distinct against Candida albicans, whereas negligible inhibition was observed against Aspergillus niger. In the MTT assay, MR-AgNPs-HA showed stronger anticancer activity against MCF-7 cells, with an IC50 of 5.73 µg mL-1 compared with 54.69 µg mL-1 for MR-AgNPs-Aq. At 6.25 µg mL-1, MCF-7 cell viability was 52.82% and 68.98% for MR-AgNPs-HA and MR-AgNPs-Aq, respectively. Overall, the hydroalcoholic decoction produced nanoparticles with more favourable physicochemical characteristics and stronger biological activity than the aqueous decoction. These findings highlight the potential of the synthesised AgNPs for future biomedical applications.
Surface modification of polyurethane (PU) ureteral stents offers a practical route to limit bacterial colonisation and encrustation. Here, ciprofloxacin (CIP)-loaded poly(lactic acid) (PLA) coatings were deposited on PU ureteral stents by dip coating. Coating morphology, adhesion, antibacterial activity, encrustation resistance and biocompatibility were evaluated. The optimised conditions-5% PLA, 2.5% CIP and a withdrawal speed of 4 mm s-1-produced a continuous coating approximately 20 µm thick. FTIR spectra showed a CIP-associated absorption near 1620 cm-1 that increased with nominal CIP content. UV-visible measurements showed daily CIP release in artificial urine and PBS for 14 d, with higher release in acidic artificial urine. After 1 h exposure, CIP-coated stents produced lower viable colony counts than uncoated PU and commercial Ag-coated stents, particularly for Escherichia coli. The 2.5% CIP/PLA coating also reduced crystal deposition during 40 d static artificial-urine immersion and in a calcium oxalate mouse implantation model. HK-2 assays and bladder histology from a separate 20 d normal-mouse implantation cohort indicated good local tissue compatibility. These results link coating formulation and structure with medium-dependent CIP release, antibacterial activity and encrustation resistance, supporting further preclinical evaluation of the coated stent.
Polyanion electrode materials have garnered widespread attention due to their stable XO4/P2O7 framework, tunable induction effect, and excellent thermal stability. However, their development is hindered by low intrinsic electronic conductivity, slow solid-state ion diffusion, and adverse interfacial side reactions. Unlike focusing on single material systems, single alkali metal ions, or isolated modification strategies, the uniqueness of this review lies in constructing a cross-system analysis framework centered on transport kinetics. It is the first to systematically compare Li+, Na+, and K+ polyanion systems from the same perspective. This review focuses on the interactions between electron transport, ion insertion, and interfacial coupling, summarizing the structural characteristics of major polyanion systems. It further explores mechanisms to enhance performance through carbon coating and conductive network construction, element doping, heterostructure engineering, nanoscale design, lattice and defect engineering, electrolyte solvation regulation, and CEI/SEI modulation. It combines first-principles calculations with experimental optimization to provide theoretical support for mechanism analysis. This review emphasizes that the development of high-performance polyanion electrodes requires achieving structural stability, continuous electronic conduction paths, low-energy-barrier ion transport channels, and stable interfacial reactions simultaneously. Additionally, this article points out that future development needs to address practical constraints such as cost, scalability, environmental impact, and commercial feasibility; by deeply studying the collaborative design criteria of electron transport, ion transport, and interfacial coupling, it is expected to promote the leap from laboratory to engineering application design for polyanion electrode materials in low-cost, long-lasting, fast-charging, and low-temperature energy storage applications.
An amide based imine derivative, 4-hydroxy-benzoic acid (phenyl(pyridine-2-yl)methanone-hydrazide) (PHP) forms a µ-oxo-bridged dinuclear oxovanadium(iv) complex (PHPV), the structure of which is authenticated by single crystal XRD analysis. The antidiabetic potential of PHPV has been established upon its oral treatment on mice, suffering from streptozotocin-induced diabetes. On the other hand, PHPV is also useful for selective fluorescence detection of thorium (Th4+) via a metal-ion displacement protocol where Th4+ displaces V(iv) from PHPV as established by spectroscopic studies. The lowest detection limit (LOD) of Th4+ is 12.27 nM while the displacement binding constant for Th4+ is 6.7 × 104 M-1.
Mn-substituted ZnCo2O4 (Mn-ZnCo2O4) nanozymes were rationally engineered to regulate the intrinsic redox behavior and oxidase-like activity of pure ZnCo2O4. Partial substitution of Mn ions into the spinel lattice altered the local electronic structure and surface redox couples, increased the availability of mixed-valence states and enhanced surface reactivity. These changes promoted oxygen activation and accelerated interfacial electron-transfer processes during catalytic oxidation. Steady-state kinetic analysis experimentally confirmed that the optimized Mn-ZnCo2O4 nanozyme exhibited a reduced Michaelis-Menten constant (K m = 0.860 mM) and an increased maximum reaction velocity (V max = 127 × 10-8 M s-1), indicating a marked improvement in catalytic efficiency relative to unsubstituted ZnCo2O4. Density functional theory (DFT) calculations were further performed to provide mechanistic insights into the reaction mechanism of the Mn-ZnCo2O4/TMB/AA system. Building on this mechanistic understanding, a colorimetric sensing strategy for ascorbic acid (AA) was developed based on the Mn-ZnCo2O4/TMB system. The proposed method enabled AA quantification over a linear concentration range of 50-1000 µM with a detection limit of 26 µM. Its practical applicability was verified using real orange juice samples, and the obtained results agreed well with those from the classical iodine titration method. Collectively, these findings demonstrate that Mn substitution provides an effective route for tailoring the catalytic properties of ZnCo2O4 nanozymes, while also enabling their practical use in colorimetric analysis of redox-active analytes in complex matrices.
Alignment layers play a vital role in liquid crystal (LC) technologies as they not only control the initial orientation of LCs but also influence the key parameters like threshold voltage, response time etc., making them essential for high-quality optoelectronic applications. Conventional rubbed polyimide-based alignment layers exhibit poor ion-trapping, limited transparency and incompatibility with flexible substrates. Therefore, the quest for alternative options has become an important research field. In this study, we report the application of tungsten oxide nanostructures as an inorganic alignment layer for nematic LC devices, offering an effective alternative to conventional polyimide coatings. Precisely, chemically functionalized tungsten oxide monohydrate (WO3·H2O) nanodiscs are synthesized via the hydrothermal method. The WO3-based layers are fabricated on indium tin oxide (ITO)-coated glass substrates using a simple and versatile deposition technique. The LC molecules demonstrated uniform planar anchoring. Comprehensive dielectric and electro-optical characterization studies reveal that the LC cells with WO3 alignment layers exhibit significantly improved threshold voltage reduced by 41%, around 70% faster switching response, and enhanced dielectric anisotropy compared to their polyimide-based counterparts. The observed performance enhancement is attributed to the nanostructured surface morphology and favorable interfacial interactions between WO3 layers and LC molecules. These findings highlight the potential of tungsten oxide nanomaterials as functional alignment layers for high-performance and next-generation LC devices.
In this study, a newly nano-formulated quinoline-based ionic liquid (NILq) was successfully synthesized and characterized. NILq was incorporated into a Ni-Al layered double hydroxide (LDH) matrix to fabricate a superhydrophobic coating, LDH-NILq-SA, on carbon steel via one-step electrodeposition to increase its corrosion resistance in marine and industrial infrastructure applications. The synthesized ionic liquid was characterized by FTIR, 1H NMR, 13C NMR and HRMS spectroscopy. The NILq exhibited a spherical morphology observed by TEM and a highly positive surface charge of +27.8 mV from zeta potential measurements, indicating excellent colloidal stability. The incorporation of NILq modulated the LDH growth behavior, generating a hierarchical nano-architecture capable of stabilizing the Cassie-Baxter wetting state and enhancing long-term interfacial durability. The optimized LDH-NILq-SA coating demonstrated exceptional superhydrophobicity with a sliding angle and water contact angle of 0.5°, 166.5° respectively. Surface investigation by SEM and AFM revealed a well-developed layered structure characteristic of layered double hydroxides with optimized surface roughness (R a = 369.9 nm). The coating exhibited prominent chemical stability, maintaining superhydrophobicity over pH range (1-13), and remarkable mechanical durability, withstanding 1050 mm of abrasion under 5 kPa load. The optimized coating exhibited exceptional thermal stability, maintaining superhydrophobicity up to 200 °C with full regenerability after thermal degradation. Electrochemical measurements performed in 0.5 M NaCl solution demonstrated that the 30 ppm LDH-NILq-SA coating achieved a protection efficiency of 99.5%, significantly outperforming the NILq-free LDH-SA coating. This work presents an effective strategy for fabricating durable, high-performance superhydrophobic coatings with promising applications in corrosion protection for marine and industrial infrastructure.
Vegetables represent potential pathways for increased heavy metal exposure in humans. Inductively coupled plasma mass spectrometry (ICP-MS) was applied to estimate 19 trace metals in various parts of beetroot, onion, rice, spinach, parsley, rhubarb, dill, basil, and radish plants as well as in the irrigation water and corresponding cultivated soils. Parsley, rhubarb, and basil showed the same distribution pattern for most elements as follows: leaf > stem > root. Likewise, onion, spinach, and radish demonstrated similar trends for most metals as follows: root > stem > leaf. The fraction of metals present in the plant and the soil-to-plant transfer factor (TF) indicated that the absorption and movement of metals were significantly influenced by both the specific element and the plant compartment, with the majority of metals exhibiting low transfer rates, although certain metals demonstrated greater accumulation in particular organs, as the TF for most metals was less than 1. The HQ values of the consumable different organs of vegetables/plans of this study revealed distinct variations in the compartmentalization of metals across the examined vegetables/plants. As and Cr were the predominant contributors to non-carcinogenic risks across all consumable parts exceeding the established USEPA threshold for the majority of compartments of vegetables/plants, with the highest HQ values recorded in the edible parts of rice grain (54 for adults and 62 for children) for As and onion leaf (9.4 for adults and 10.7 for children) for Cr. The hazard index (HI) values for heavy metals in different parts of the selected vegetables and plants, except for the stems and leaves of rhubarb, were higher than the USEPA-established threshold of 1, indicating potential health risks for adults and children. The carcinogenic risk (CR) was very diverse among plant species and tissues. The CR values for As in all analysed vegetables, Cr (except the edible parts of beetroot) and Ni (skin, core, and leaf of beetroot and rice grain) exceeded the probable carcinogenic threshold (>1.0 × 10-4). The findings regarding Pb and Cd indicate that most levels are within tolerable or negligible risk limits for both adults and children. This implies a potential carcinogenic risk, though it is accompanied by some uncertainty.
Herein, we report the unveiling of the first organocatalytic sp3 C-H diazenylation of active methylenes with arenediazonium salts under ambient conditions, affording diverse hydrazones. The reaction features mild and additive-free conditions, excellent regio- and chemoselectivity, the use of readily available substrates with a broad scope, and excellent yields up to 99%. In addition, with ethyl 4,4,4-trifluoroacetoacetate as active methylene, exclusively Z-selective hydrazones were isolated. Moreover, the green chemistry metrics calculated for the reaction, such as the atom economy, E-factor, TON, and TOF, are promising. In contrast to the classical Japp-Klingemann reaction, no removal of any molecular fragment was observed. Application to the synthesis of valuable targets was also carried out. Mechanistic experiments revealed a polar pathway for the reaction. Furthermore, the role of intramolecular H-bonding was found to be crucial not only in stabilizing the reaction product but also in determining the observed Z-stereoselectivity. Such a substituent-switched H-bonding-driven induction of stereoselectivity, which affords stereoselective trifluoroacetyl-substituted Z-hydrazones, is remarkable and unprecedented in aminocatalysis.
Protein-ligand pose prediction is central to structure-based drug discovery, yet the relative performance of physics-based and AI-driven methods under realistic cross-docking conditions remains insufficiently characterized. Here, we compare physics-based docking methods (AutoDock4, AutoDock Vina, and DOCK 6) with data-driven approaches, including the deep-learning model GNINA 1.3 and the diffusion-based frameworks AlphaFold 3, Boltz-2, and DiffDock. Performance was evaluated using standardised redocking and cross-docking protocols across three Alzheimer's disease targets representing distinct binding-site architectures: acetylcholinesterase (AChE; deep gorge), β-secretase 1 (BACE1; flexible flap-controlled site), and glycogen synthase kinase-3β (GSK-3β; open, solvent-exposed pocket). Physics-based methods were competitive during redocking but showed substantial performance reductions under cross-docking, whereas diffusion-based approaches generally maintained higher cross-docking accuracy. GNINA 1.3 rigid achieved an 87.7% minimum heavy-atom RMSD success rate during redocking, which decreased to 13.5% during cross-docking, whereas AlphaFold 3, Boltz-2, and DiffDock achieved cross-docking success rates of 93.1%, 89.6%, and 85.7%, respectively. AlphaFold 3 consistently outperformed Boltz-2 despite its smaller training set, suggesting that predictive performance is influenced not only by training-data volume but also by factors such as model architecture and confidence calibration. Training-overlap analysis further showed that AI-based methods retained substantial failure rates even for complexes represented in their training data, indicating that training-data overlap alone does not ensure reliable pose prediction. Under the current protocol conditions, rigid docking outperformed flexible protocols, while flexible-docking pocket volumes showed more restricted sampling relative to experimental holo structures. Among the GNINA 1.3 configurations, CNN rescoring with refinement produced the highest pose-recovery success rates, followed by CNN rescoring alone and the default Vina/empirical scoring approach in cross-docking. Receptor conformational preference was target-dependent: holo structures provided higher docking accuracy for AChE and BACE1, whose ligand-bound cavities exhibited greater structural complexity and geometric confinement that favoured pose discrimination, whereas the apo GSK-3β structure contained a larger, more solvent-exposed cavity that improved ligand accessibility and docking performance. Overall, these findings demonstrate the importance of cross-docking and training-overlap-aware evaluation for assessing docking performance under realistic conditions and provide cavity-topology-based considerations for selecting docking strategies in structure-based drug discovery.
The advent of antibiotic-resistant bacteria has escalated the exploration of novel antidiarrheal drugs. Persicaria vivipara is a perennial herb of the Polygonaceae family, located in high-elevation regions. The present study was designed to perform phytochemical analysis and investigate the in vivo and in silico antidiarrheal potential of a methanolic extract of Persicaria vivipara roots (MEPV). Phytochemical analysis was performed using GC-MS, and the extract was characterized by total phenolic content (TPC), total flavonoid content (TFC), and anti-microbial activity analysis. For anti-diarrheal activity, Swiss albino mice were divided into five groups. Group II was treated with loperamide, and groups III-V received 100, 200, and 400 mg per kg MEPV in castor oil, respectively, and gastrointestinal motility was assessed. Furthermore, Swiss ADME and molecular docking with the mu-opioid receptor were conducted to identify potent anti-diarrheal secondary metabolites. GC-MS analysis revealed the presence of 29 secondary bioactive compounds. The methanolic extract had 124.76 ± 1.33 mg GAE per g and 34.68 ± 1.35 mg GAE per g phenolic and flavonoid content, respectively. The antimicrobial activity tests showed 11 mm and 12 mm inhibition zones against S. aureus and E. coli as compared to ciprofloxacin (28 mm). The methanolic extract substantially reduced the distance covered by charcoal markers and inhibited diarrhea (p < 0.0001 and p < 0.001). In castor oil-induced diarrheal tests, MEPV reduced the onset of diarrhea, fecal weight, and fecal number compared with the control group (p < 0.000 to p < 0.01). SwissADME was used to identify phytocompounds that follow the Lipinski rule of five, which were subjected to docking studies. 5,5,11,11-Tetramethyltricyclo[6.2.1.0,1,6]undec-6-en-2-one and methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate showed the highest binding affinities against opioid receptors 4DKL and 6DDE with scores of -9.6 and -7.8 kcal mol-1, respectively. Consequently, this study gives insight into the use of Persicaria vivipara extract for the treatment of diarrhea.
Composite films of gelatin/polyethylene glycol/chitosan (GPC) doped with varying amounts (0.5-2.5% w/w) of zinc oxide nanoparticles (ZnO-NPs) were prepared by a solution casting/ultrasonic method. The ZnO-NPs with average crystallite sizes of 10.20 nm were successfully synthesized by the co-precipitation method, and the formation of the GPC/ZnO-nanocomposite films was confirmed by Fourier-transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD) and scanning electron microscopy (SEM). UV-vis diffuse reflectance analysis showed a modest decrease in the optical band gap from approximately 3.24 eV for bare ZnO to 3.18 eV for GPC-ZnO containing 2.5% ZnO. FT-IR spectroscopy revealed a bathochromic shift of the amide I, amide II and O-H/N-H stretching bands, which confirmed the strong hydrogen bonding and coordination interactions between the ZnO-NPs and the functional groups of the polymers. The XRD studies showed that the hexagonal wurtzite structure of the ZnO NPs was retained in the amorphous biopolymer matrix with up to 2% loading. SEM studies confirmed the homogeneous dispersion of the NPs in the biopolymer without any agglomeration. Mechanical properties and water barrier (water vapor permeability, moisture absorption and water solubility), antibacterial (Escherichia coli, Staphylococcus aureus, and Bacillus subtilis) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) antioxidant activities were found to be the maximum at 2% ZnO loading. The photocatalytic test results revealed that the GPC-ZnO nanocomposite can degrade Direct Green 6 dye by up to ∼95% at the optimized catalyst dose (0.5 g/100 mL) as compared with ∼68% for bare ZnO-NPs. The efficiency of degradation was favored at pH 5-7 and with increasing temperatures from 30 °C to 50 °C. Based on the biological results and photocatalytic degradation of dyes, the ZnO-NP-doped GPC nanocomposite films reported herein are promising as multifunctional materials for applications such as wound dressing or antimicrobial barrier films and for the photocatalytic treatment of dye-containing water.
Pyrimidine-based heterocycles are crucial scaffolds in medicinal chemistry due to their extensive biological activity. This study involved the condensation of 6-methyl-2-thiouracil with various aromatic aldehydes under reflux in acetic and hydrochloric acid, resulting in the synthesis of a novel series of bis(benzylidene)-6-methyl-2-thiouracil derivatives (2a-e). IR, 1H, 13C-NMR, mass spectrometry, and elemental analysis were employed to elucidate the products. The antimicrobial activity was evaluated against the pathogenic fungus Candida albicans and multidrug-resistant (MDR) Gram-positive (Bacillus cereus, Staphylococcus aureus) and Gram-negative (Escherichia coli, Helicobacter pylori) bacteria using the agar well diffusion and microdilution methods. Compound 2e exhibited the most potent antibacterial activity among all derivatives, surpassing gentamicin against several tested pathogens. Molecular docking and molecular dynamics (MD) simulations, bolstered by favorable van der Waals and electrostatic interactions, confirmed the robust and stable binding of compound 2e inside the catalytic region of β-ketoacyl-ACP synthase III. The synthesized compounds exhibited favorable drug-likeness, satisfactory solubility, and minimal anticipated toxicity, as per an in silico ADMET study. These results indicate that compound 2e and other bis(benzylidene)-thiouracil derivatives are viable candidates for the development of new antimicrobial drugs targeting resistant diseases.
The widespread occurrence of pharmaceutical contaminants such as carbamazepine (CBZ) and norfloxacin (NFC) in aquatic ecosystems poses significant ecological hazards due to their persistence and bioactivity. The current study synthesizes novel bimetallic coupling Ce/Pd/ZY for the efficient degradation of pharmaceuticals using the photo-Fenton-like activation of H2O2 and persulfate (PS) under visible light irradiation. The catalyst exhibits a cubical structure with high crystallinity with a surface area of 36.04 m2 g-1 and average particle size of 8.6 nm, while optical and electrochemical characterization confirmed successful incorporation of nano Ce and Pd, enhanced light absorption, reduced band-gap energy (E g: 2.07 eV), and efficient photocurrent response, promoting efficient redox cycling between Ce3+/Ce4+ and Pd0/Pd2+. The synergistic activation of H2O2 and PS generated reactive oxygen species, predominantly ˙OH and SO4˙- radicals, enabling rapid degradation of CBZ and NFC at neutral pH, achieving 86% and 96%, respectively. The degradation kinetics followed a pseudo-first-order model, showing that radical-driven oxidation is the rate-determining step. Intermediate identification suggested a successive hydroxylation, ring opening, defluorination, and progressive mineralization of pharmaceuticals. Acute toxicity assessment showed a high EC50 for the catalyst and a significant reduction in ecotoxicological risk after treatment of the EPs, confirming the catalyst's safety and the effective detoxification of the transformation products. The results highlight the potential of the Ce/Pd/ZY catalyst as a robust and sustainable catalyst for the advanced treatment of pharmaceutical-contaminated wastewater.
Low-buckled plumbene, the heaviest group-14 honeycomb monolayer with the strongest spin-orbit coupling of the family, is nevertheless a normal insulator rather than a quantum spin Hall insulator. Using first-principles calculations with a van der Waals density functional and spin-orbit coupling, we ask what a substrate does to it. On hexagonal boron nitride, whose bands stay far from the Fermi level, plumbene remains a 0.34 eV insulator. An adaptively converged first-principles Wilson loop gives Z 2 = 0 for this non-centrosymmetric interface, under the same occupied-subspace protocol that reproduces nontrivial stanene and trivial free plumbene. On graphene, independent full-SOC relaxations of the hollow, top, and bridge registries all give semimetallic indirect overlaps of 0.073-0.076 eV; hollow is lower by at least 3.03 meV per cell in every cutoff and k-mesh check. Stanene acts structurally, through the buckling its strong binding forces on the sheet, and produces a robust metal within the coherent 1 × 1 models tested: the metallisation persists however the lattice mismatch is partitioned, including with plumbene unstrained, and imposing that buckling on the free sheet closes its gap on its own. Fu-Kane parity analysis, validated against stanene as a known quantum spin Hall insulator, finds free plumbene trivial at every gapped strain; compression metallises it between -3.7% and -3.9% without inverting the bands. Thus these nonmagnetic supports select ordinary-insulating, semimetallic, or metallic phases through distinct electronic and structural mechanisms, but none induces a supported quantum spin Hall phase in the commensurate models tested.
We develop and validate a mesoscale dissipative particle dynamics (DPD)-4 lipid model, parameterized from an established MARTINI force field. We benchmark this DPD model and a MARTINI model for coarse-grained (CG) lipid vesicles against All-Atom simulations to evaluate their ability to capture structural properties across their respective scales. Dynamical properties are evaluated through comparison between the CG models themselves and against experimental trends. We find that the CG models can capture multiscale spatio-temporal properties of ultrasmall unilamellar vesicles (USUVs) and small unilamellar vesicles (SUVs) with diameters under and over 50 nm, respectively. Specifically, MARTINI and mesoscale DPD lipid models are in agreement in capturing local structural changes of USUVs, such as curvature-dependent lipid packing. For this particular system, structural consistency has been validated using all-atom simulations. At shorter times, dynamical consistency has been validated through agreement between the MARTINI and DPD models. The CG dynamics (with short timescales matched to all-atom simulations) of 60 nm SUVs have been seen to follow the same stretched-exponential relaxation behavior observed in corresponding experiments. This near multi-scale validation highlights a stronger requirement for assessing CG models across length and time. In so doing, we have also demonstrated the potential for using both MARTINI and DPD models to extend vesicle simulations and provide dynamical information in mesoscale regimes with significant computational savings.
