Search Results (67)

Molecular dynamics simulations were performed on 27 deep eutectic solvents (DESs) composed of various hydrogen bond acceptors (HBAs)—tetrabutylammonium bromide (TBAB), tetrabutylammonium chloride (TBAC), and tetraethylammonium chloride (TEAC)—combined with different hydrogen bond donors (HBDs)—3-aminopropan-1-ol (AP), 2-(methyl-amino)ethanol (MAE), and 2-(n-butylamino)ethanol (BAE). Radial distribution functions (RDFs) were computed from the simulation trajectories to probe the microscopic structure of these DESs. The effects of HBA/HBD molar ratio, alkyl chain length, anion type, and the amine group’s substitution on the structural organization of the DESs were systematically investigated. Moreover, the influence of water addition on the structural properties of selected DESs (TBAB with AP, MAE, or BAE at a 1:6 molar ratio) was explored. These structural features were then correlated with previously reported experimental data. To complement the classical simulations, ab initio molecular dynamics simulations were conducted on the same TBAB-based systems, enabling the analysis of electronic structure phenomena, including RDFs, dipole moment distributions, and charge transfer. Furthermore, experimental large-angle X-ray scattering (LAXS) data collection and analysis were performed in terms of the simulated structural data. This multi-scale approach provides a detailed understanding of the structural and electronic characteristics governing the behavior of alkanolamine-based DES. Full article

This review examines the historical development, ethnopharmacology, traditional applications, phytochemistry, and pharmacological attributes of Atractylodis Rhizoma (AR). Data were collected from a range of electronic databases, academic libraries, and classical literature. In China, AR is highly valued for its medicinal properties. Research has identified 327 compounds, including sesquiterpenes, triterpenes, flavonoids, and phenolics, which contribute to its diverse pharmacological activities, such as antimicrobial, anti-inflammatory, antioxidant, hepatoprotective, and neuroprotective effects. AR is particularly effective in treating modern gastrointestinal disorders and influenza. As a traditional herb with a rich historical background, AR exhibits significant therapeutic potential. This review aims to correlate its active components with its primary therapeutic effects and highlight existing research gaps. Current studies primarily focus on extraction methods and pharmacodynamics. Future research should employ multi-omics and molecular biology techniques to further elucidate active components and their targets, while also addressing the challenge of low bioavailability. Full article

Wheat is rich in carbohydrates and proteins but is susceptible to pest infestation and microbial contamination during storage. Owing to itself high efficiency, energy savings, and lack of chemical residues, electron beam irradiation (EBI) has been widely applied for disinfesting and sterilizing cereals and has been shown to influence dough quality. Notably, starch is present within complex wheat flour systems during processing, and its irradiation response may differ from that of purified systems. In this study, the effects of different EBI doses (0, 3, 6, 9 and 12 kGy) on the multiscale structure and physicochemical properties of wheat starch isolated from irradiated dough were systematically investigated, and key analytical techniques such as Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and rheological analysis were employed to elucidate the mechanisms underlying its impact on the dough thermomechanical behavior of dough. The results demonstrated that EBI weakened gluten–starch interactions and disrupted gluten network the continuity and compactness of the gluten network, resulting in significant dough farinography and pasting property changes. Compared with those of the control group, the dough development and stability time of the 12 kGy sample decreased from 3.920 and 6.465 to 0.970 and 1.290, respectively (p < 0.05). Moreover, irradiation induced cracks on the starch surface, reduced its molecular weight, and disrupted its crystallinity and short-range order. These changes resulted in decreases in the thermal stability level and swelling capacity of starch, while increasing its solubility. A correlation analysis revealed that the starch chain length distribution, molecular weight, molecular order, and pasting properties are key determinants of EBI-induced dough quality changes. This study provides theoretical insights into the applicability of EBI in the context of wheat flour storage and quality modulation. Full article

Electronic and spin structures of open-shell molecules and clusters were investigated as possible building blocks for the construction of one- and two-dimensional quantum spin alignment systems which exhibited several characteristic quantum properties of strongly correlated electron systems: high-T_c superconductivity, quantum spin coherence, entanglement, etc. Ab initio calculations were performed to elucidate effective exchange integrals (J) for 3d transition metal oxides, providing the J-model for high-T_c superconductivity. Theoretical investigations such as Monte Carlo simulation, molecular mechanics and quantum mechanical calculations were performed to elucidate effective chemical procedures for through-bond alignments of open-shell transition metal ions by organometallic conjugation and through-space confinements of molecular spins such as molecular oxygen by molecular confinement materials. Theoretical simulations have elucidated the importance of appropriate confinement materials for alignments of molecular spins desired for quantum coherence and quantum sensing. Equivalent transformations among coherent states of superconductors, trapped ion, neutral atom, molecular spin, molecular exciton, etc., are also discussed on theoretical and conceptual grounds such as quantum entanglement and decoherence. Full article

Boron is a trace element with multifaceted chemical and biological properties that underpin its emerging relevance in human health and medicinal chemistry. Although present in organisms at very low concentrations, boron participates in key physiological processes, including mineral metabolism, bone homeostasis, hormonal regulation, immune modulation, and redox balance. Its unique electronic structure—characterized by electron deficiency and the ability to form multi-center bonds—gives rise to diverse allotropic, cluster, and coordination chemistries, enabling the formation of biologically active complexes and therapeutic agents. Dietary boron, derived mainly from plant-based foods, is efficiently absorbed and predominantly excreted by the kidneys, showing a strong correlation between intake and urinary levels. Current evidence suggests beneficial effects of boron on bone mineral density, cognitive function, inflammation, antioxidant defenses, and metabolic regulation, although the precise molecular mechanisms remain partially understood. In medicinal chemistry, a broad spectrum of boron-containing compounds—including borates, boronic acids, boronated amino acids, carboranes, and metallacarboranes—has gained clinical and preclinical importance. These compounds serve as enzyme inhibitors, antimicrobial and anti-inflammatory agents, metabolic modulators, and critical boron carriers in boron neutron capture therapy (BNCT), which leverages the neutron-capture properties of ¹⁰B for targeted cancer treatment. Advances in synthesis, functionalization, and nanocarrier design have expanded the therapeutic potential of boron-based molecules. Ongoing research aims to optimize their selectivity, biodistribution, safety, and diagnostic integration. Overall, boron represents a versatile and rapidly developing component of modern biomedical science, with promising implications for oncology, infectious diseases, metabolic disorders, and precision medicine. Full article

The widespread application of polymer soft materials in cutting-edge fields such as flexible electronics and biomedicine has placed higher demands on their mechanical properties. Traditional chemically cross-linked or physically cross-linked polymers each have inherent limitations. In contrast, slide-ring polymers (SRPs), also known as sliding cross-linked polymers or topologically cross-linked polymers, effectively distribute chain tension through their slip-cross-link characteristics, thereby exhibiting remarkable toughness, elongation at break, and low hysteresis. Among them, cyclodextrin (CD) has emerged as an ideal building block, such as the CD-based rotaxane/polyrotaxane/pseudortaxane/polypseudortaxane, for constructing SRPs due to its unique cavity structure and ease of modification, enabling diverse regulation of material structure and function through molecular design. Currently, the preparation strategies for cross-linking are relatively well established. However, existing research on the physical and mechanical behavior of SRPs—particularly their responses and damage mechanisms under complex loading conditions—remains unsystematic. Furthermore, establishing a cross-scale correlation mechanism from molecular design to macroscopic performance remains a key challenge. This review systematically summarizes recent advances in the mechanics of cyclodextrin-based sliding cross-linked polymers (CD-based SRPs) focusing on the molecular design and network structures, physical and mechanical behaviors and properties, deformation mechanism and theoretical models, and simulation and prediction, to provide clear guidance for future development of these materials. Full article

Understanding how environmental factors modulate starch structure and functionality in sorghum is critical for optimizing its application in the food processing and fermentation industries. In this study, two sorghum cultivars with distinct starch types—Liaonian 3 (LN3, waxy) and Liaoza 82 (LZ82, non-waxy)—were cultivated across four major ecological regions in China to systematically investigate the combined effects of temperature and precipitation on grain composition, starch molecular structure, and processing properties. Comprehensive analyses, including scanning electron microscopy, molecular weight profiling, chain-length distribution, crystallinity, molecular order, and thermal/pasting behaviors, demonstrated that precipitation is the predominant environmental factor driving starch biosynthesis and structural assembly. High precipitation levels promoted amylopectin accumulation, shorter chain formation, increased branching degree, and higher crystallinity and molecular order, ultimately enhancing starch thermal stability and paste consistency. Genotypic differences further modulated starch structural patterns and environmental responsiveness, with LN3 consistently exhibiting higher amylopectin content, crystallinity, double-helix proportion, and gelatinization enthalpy compared to LZ82. Correlation analyses revealed genotype-dependent regulatory relationships linking environmental cues to starch structure and processing functionality. These findings provide a comprehensive framework elucidating the environmental regulation of starch structure–function relationships in sorghum, offering theoretical insights for climate-resilient breeding and functional starch development. Full article

Objective: To overcome the extremely low oral bioavailability of ginsenosides in traditional ginseng preparations, this study aimed to evaluate the efficacy of a novel ginseng-derived carbon quantum dots (G-CQDs) delivery system and to elucidate its core bioactive constituents and integrated mechanisms of action. Methods: G-CQDs were prepared from ginseng roots via ultrahigh-speed nitrogen jet pulverization combined with far-infrared pulse-assisted hydrothermal carbonization. Their physicochemical properties were characterized by transmission electron microscopy, Fourier-transform infrared spectroscopy, and fluorescence spectroscopy. The in vivo effects of G-CQDs versus traditional ginseng aqueous extract (G-AE) were compared in C57BL/6 mice (n = 12/group) using the PRO-MRRM-8 Comprehensive Laboratory Animal Monitoring System for real-time, non-invasive phenotyping of energy metabolism parameters (respiratory quotient, heat production, and oxygen consumption). Systemic exposure to ginseng bioactives was profiled using UHPLC-Q/Orbitrap/LTQ high-resolution mass spectrometry, followed by bivariate correlation analysis to identify key bioactive components linked to efficacy. Results: Compared with G-AE, G-CQDs significantly enhanced whole-body energy metabolism—respiratory quotient +2.8%, heat production +6.7%, and locomotor activity +22.9% (p < 0.05). A total of 110 in vitro constituents, 35 blood prototypes, and 29 metabolites were identified. Correlation analysis revealed eight core bioactive clusters linked to the metabolic benefits; all showed higher systemic exposure with G-CQDs (range +9.2% to +265.8%), notably ginsenoside Re +69.6%, cinnamic acid + O + SO₃ +157.4%, and linolenic acid–GSH conjugate +265.8%. Conclusions: Carbon quantum dot technology significantly enhances the systemic exposure of ginseng bioactivities by improving solubility and enhancing gastrointestinal absorption, providing a molecular basis for its superior efficacy in regulating energy metabolism compared to conventional extracts. This study establishes a novel framework for developing high-value, bioavailability-enhanced nano-preparations from traditional medicines. Full article

This work presents the non-destructive assessment of polymeric composites based on synthetic matrices low-density polyethylene (LDPE) and polystyrene (PS) enhanced with chitosan (CS) biopolymer for use in active packaging systems for moisture control. Composites were prepared by incorporating CS at different contents (1, 3 and 5 phr) into LDPE and PS matrices. To evaluate the structural and thermal alterations induced by biopolymer loading, the materials were characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), and differential scanning calorimetry (DSC). The composites’ water-regulating properties—specifically, moisture absorption, retention, diffusion, and water vapor transmission rate—were quantitively tracked. Furthermore, the mechanical integrity of both dried and water-exposed systems was assessed via Shore D hardness testing. The results reveal a direct correlation between CS concentrations and enhanced hydrophilic behavior and water absorption, primarily attributed to the polar hydroxyl and amine groups within its molecular structure. The composites maintained adequate mechanical strength even after water exposure, confirming their structural stability for practical applications. This study demonstrates that the incorporation of CS into non-polar synthetic matrices significantly improves water affinity without requiring chemical compatibilizers, representing a cost-effective route to develop responsive packaging. The promise of these composites as responsive materials for real-time environmental interaction is highlighted by the successful non-destructive monitoring of their performance. This research establishes the feasibility and efficacy of non-destructive monitoring techniques in developing active packaging technologies, accelerating the progress of polymer-based systems with integrated and tunable moisture regulation capabilities. Full article

The Ti6Al4V alloy is considered the most beneficial of the titanium alloys for use in biomedical applications. However, it corrodes when exposed to various biocompatible fluids. This investigation aims to evaluate the corrosion inhibition performance of the Ti6Al4V in a saline solution (SS) using thiocolchicoside (TCC) drug as an environmentally acceptable corrosion inhibitor. The corrosion assessments were conducted using potentiodynamic polarization curves (PPCs), open-circuit potential (OCP), and electrochemical impedance spectroscopy (EIS) methodologies, supplemented by scanning electron microscopy (SEM), energy-dispersive X-ray (EDS) analysis, atomic force microscopy (AFM), and contact angle (CA) measurements. The outcomes indicated that the inhibitory efficacy improved with higher TCC concentrations (achieving 92.40% at 200 mg/L of TCC) and diminished with an increase in solution temperature. TCC’s physical adsorption onto the surface of the Ti6A14V, which adheres to the Langmuir adsorption isotherm, explains its mitigating power. The TCC acts as a mixed-type inhibitor. The adsorption and inhibitory impact of TCC were examined at various temperatures using PPC and EIS. When TCC is present, the corrosion’s apparent activation energy is higher (35.79 kJ mol⁻¹) than when it is absent (14.46 kJ mol⁻¹). In addition, the correlation between the structural properties of thiocolchicoside (TCC) and its corrosion inhibition performance was systematically analyzed. Density Functional Theory (DFT) calculations were utilized to characterize the adsorption mechanism, supported by Natural Bond Orbital (NBO) analysis and Molecular Dynamics (MD) simulations. The combined computational and electrochemical findings confirm that TCC provides effective and enhanced corrosion protection for the Ti6Al4V alloy in a saline environment. These characteristics provide compelling evidence for the suitability of these pharmaceutical compounds as promising corrosion inhibitors. Full article

Polyimide (PI) is widely used in aerospace, electronic packaging, and other fields due to its excellent dielectric and thermophysical properties. However, the performance of traditional PI materials under extreme conditions has become increasingly inadequate to meet the growing demands. To address this, this study designed a PI/Nano-Si₃N₄ advanced composite material and, based on molecular dynamics simulations, thoroughly explored the influence of silane coupling agents with different grafting densities on the interfacial microstructure and their correlation with the overall material’s physical properties. The results show that when the grafting density is 10%, the interfacial bonding of the PI/Nano-Si₃N₄ composite is optimized: non-bonded interaction energy increases by 18.4%, the number of hydrogen bonds increases by 32.5%, and the free volume fraction decreases to 18.13%. These changes significantly enhance the overall performance of the material, manifested by an increase of about 30 K in the glass transition temperature and a 49.5% improvement in thermal conductivity compared to pure PI. Furthermore, the system maintains high Young’s modulus and shear modulus in the temperature range of 300–700 K. The study reveals that silane coupling agents can effectively enhance the composite material’s overall performance by optimizing the interfacial structure and controlling the free volume, providing an efficient computational method for the design and performance prediction of advanced high-performance PI composites. Full article

There has been considerable scientific interest in third-order nonlinear optical materials for photonic applications. In particular, materials exhibiting a strong electronic optical Kerr effect serve as essential components in the ultrafast nonlinear photonic devices and are instrumental in the development of all-optical signal processing technologies. Therefore, the accurate prediction of material-relevant properties, such as second hyperpolarizabilities, remains a key topic in the search for efficient photonic materials. However, the field standards in quantum chemical computation are still inconsistent, as studies often lack a firm statistical foundation. This work presents a comprehensive in silico investigation based on multiple full-factorial experiments, aiming to clarify the strengths and limitations of various computational approaches. Our results indicate that the coupled-cluster approach at the CCSD level in its current response-equation implementations is not yet able to outperform the range-separated hybrid density functionals, such as LC-BLYP(0.33). The exceptional performance of the specifically tailored basis set Sadlej-pVTZ is also described. Not only was the presence of diffuse functions found to be mandatory, but also adding ample polarization functions is shown to be inefficient resource-wise. HF/Sadlej-pVTZ is proven to be reliable enough to use in molecular screening. Meta functionals are confirmed to produce poorly consistent results, and specific guidelines for constructing range-separated functionals for polarizability calculations are drawn out. Additionally, it was shown that many of the contemporary solvation models exhibit significant limitations in accurately capturing nonlinear optical properties. Therefore, further refinement in the current methods is pending. This extends to the statistical description as well: the mean absolute deviation descriptor is found to be deficient in rating various computational methods and should rather be replaced with the parameters of the linear correlation (the slope, the intercept, and the R²). Full article

First-principles calculations were conducted to examine the impact of three sulfonamide-containing molecules (H₄N₂O₂S, CH₈N₄O₃S, and C₂H₂N₆O₄S) adsorbed on the FAPbI₃(001) perovskite surface, aiming to establish a significant positive correlation between the molecular structures and their regulatory effects on the perovskite surface. A systematic comparison was conducted to evaluate the adsorption stability of the three molecules on the two distinct surface terminations. The results show that all three molecules exhibit strong adsorption on the FAPbI₃(001) surface, with C₂H₁₂N₆O₄S demonstrating the most favorable binding stability due to its extended frameworks and multiple electron-donating/withdrawing groups. Simpler molecules lacking carbon skeletons exhibit weaker adsorption and less dependence on surface termination. Ab initio molecular dynamics simulations (AIMD) further corroborated the thermal stability of the stable adsorption configurations at elevated temperatures. Electronic structure analysis reveals that molecular adsorption significantly reconstructs the density of states (DOS) on the PbI₂-terminated surface, inducing shifts in band-edge states and enhancing energy-level coupling between molecular orbitals and surface states. In contrast, the FAI-terminated surface shows weaker interactions. Charge density difference (CDD) analysis indicates that the molecules form multiple coordination bonds (e.g., Pb–O, Pb–S, and Pb–N) with uncoordinated Pb atoms, facilitated by –SO₂–NH₂ groups. Bader charge and work function analyses indicate that the PbI₂-terminated surface exhibits more pronounced electronic coupling and interfacial charge transfer. The C₂H₁₂N₆O₄S adsorption system demonstrates the most substantial reduction in work function. Optical property calculations show a distinct red-shift in the absorption edge along both the XX and YY directions for all adsorption systems, accompanied by enhanced absorption intensity and broadened spectral range. These findings suggest that sulfonamide-containing molecules, particularly C₂H₁₂N₆O₄S with extended carbon skeletons, can effectively stabilize the perovskite interface, optimize charge transport pathways, and enhance light-harvesting performance. Full article

OT has gained attention for its high polyphenol content and therapeutic potential. To elucidate this further, this study investigated the electron-shuttling bioactive compounds of OT and evaluated their effect on dysregulated breast cancer (BC) genes. OT extracts were obtained via solvent extraction (SE) and supercritical fluid extraction (SFE), followed by in vitro assays. Phytochemical analysis revealed that ethanol-extracted OT (OTL-E) had the highest polyphenol, flavonoid, and tannin contents, correlating with strong antioxidant activity, while water-extracted OT (OTL-W) exhibited greater bioelectricity-stimulating properties in microbial fuel cells (MFC), confirmed by cyclic voltammetry (CV). Based on phytochemical analyses, SE displayed a better extraction technique for isolating OT bioactive compounds compared to SFE. In silico approaches through network pharmacology, molecular docking and dynamics simulations revealed that polyphenols with ortho- or para-dihydroxyl groups targeted dysregulated BC proteins involved in kinase signaling, apoptosis, and hormone receptor pathways. Luteolin exhibited the highest binding affinities to MAPK1 and PIK3CA with free energy (ΔG) of −9.1 and −8.4 kcal/mol, respectively. Trajectory-based analyses confirmed enthalpy-favored ligand-induced conformational changes to these oncoproteins, altering their function in BC development. These findings suggest the potential of OT as a bioelectricity-stimulating and chemopreventive agent, warranting further in vitro and in vivo validation. Full article

In this study, a new edible gel of Perilla essential oil (PE)/grape seed extract (GSE)–chitosan/gelatin was prepared, and it was applied to the preservation of silver carp. By establishing a fuzzy mathematical model, using a single-factor experiment and Box–Behnken response surface optimization combined with matlab analysis, the optimum preparation conditions of composite gel films were determined: the addition of PE (p < 0.01) was 6.91 μL/mL, the addition of GSE (p < 0.05) was 0.45 mg/mL, and the addition of gelatin (p > 0.05) was 1.63%. Under these conditions, the composite gel films exhibited an excellent water vapor barrier and mechanical properties. Using Fourier-transform infrared spectroscopy (FTIR) analysis, it was found that the addition of PE enhanced or weakened the absorption peaks, indicating the molecular interaction between PE and the substrate. Scanning electron microscopy (SEM) observed that the surfaces of the composite gel films with added PE were smooth, but there were a few pores in the cross-section. X-ray diffraction (XRD) analysis showed that PE had good compatibility with other components. The fresh-keeping experiment showed that the composite gel films could significantly prolong the fresh-keeping period of grass carp. After 10 days of storage at 4 °C, compared with the blank group (without plastic wrap) and the control group (with composite gel film, no PE added), the experimental group (with composite gel films, PE added) showed better fresh-keeping effect in terms of sensory score, moisture content, pH value, TBARS value, and TVB-N value (p < 0.05). Correlation analysis further confirmed the positive effects of composite gel films on water content, pH value, TVB-N, and other quality indexes of silver carp, indicating that the composite gel films will have broad application prospects in the food preservation field. This study provides an innovative basis and theoretical basis for the development and application of natural polysaccharide/protein composite edible film, which is helpful to promote the development of green food-packaging materials. Full article