Search Results (3,366)

The rational design of mixed micellar systems has emerged as a cornerstone of modern nanomedicine, offering unprecedented control over the solubility and bioavailability of challenging therapeutic agents. This review provides a comprehensive analysis of the physicochemical principles governing the assembly of amphiphilic drugs and surfactants into synergistic nanostructures. By articulating the transition from traditional guest/host solubilization to “drug-as-component” models, we highlight the critical role of molecular interactions in achieving therapeutic precision. It further outlines the experimental methodologies used to investigate these systems and elucidates how they enhance the solubility, stability, and bioavailability of poorly water-soluble drugs. Special emphasis is placed on the practical applications of synergy in reducing systemic toxicity and optimizing drug release kinetics, providing a roadmap for the development of next-generation nano-pharmaceuticals. The functionality of these systems is significantly influenced by the molecular interactions among their constituents; thus, quantitative analysis of these interactions might enhance the formulation of more effective pharmaceuticals. This review outlines the key physicochemical principles of mixed micelle formation, including thermodynamics and synergistic interactions of amphiphiles, while emphasizing their relevance in current research and practical pharmaceutical applications. Various experimental methods, such as surface tension measurement, conductometric and calorimetric tests, and spectroscopic techniques, are compared in terms of their conditions of application and performance in understanding micelle formation and micelle structure. We clearly point out that the interpretation and evaluation of the properties of colloidal systems containing drug molecules solubilized by mixed micelles and an amphiphilic drug incorporated into micelles must be discussed and evaluated separately. Understanding the limitations and characteristics of the physical/chemical principles applied is essential for the rational design of mixed micelle carriers tailored to specific therapeutic needs. Full article

To elucidate the molecular structural characteristics of weakly caking coal and the microscopic mechanism by which CO₂ inhibits coal–oxygen complexation, a weakly caking coal sample from the Dahaize coal mine in Shaanxi, China, was investigated using proximate and ultimate analyses, FTIR, XPS, and ¹³C NMR. On this basis, a representative coal macromolecular model was constructed and further analyzed using density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. The molecular formula of the representative weakly caking coal from the Dahaize mine (RNM) unit was determined as C₁₇₆H₁₅₆N₂O₁₉S₂. The aromatic carbon fraction was 65.41%, and the bridge carbon/peripheral carbon ratio was 0.25, indicating a certain degree of aromatic condensation but a limited content of highly fused aromatic structures. DFT calculations revealed that the reactive sites were mainly located around edge oxygen-containing functional groups and bridging structures, with a maximum Fukui index of approximately 0.024. Adsorption simulations showed that O₂ and CO₂ adsorption on RNM followed Langmuir-type behavior over 303.15–363.15 K: adsorption capacity increased with pressure and decreased with temperature. At 8000 kPa, the CO₂ uptake was approximately 1.6 times that of O₂. In the binary O₂-CO₂ system, CO₂ preferentially occupied pore surfaces and high-energy adsorption sites, reducing the local enrichment of O₂. These results provide a molecular-level explanation for the inhibition of coal–oxygen complexation by CO₂ through competitive adsorption, site shielding, and decreased oxidation probability at active sites. Full article

The pearlitic microstructure, comprising alternating lamellae of ferrite and cementite, provides a favorable combination of strength, toughness, and wear resistance. Consequently, pearlitic steels have been widely utilized in pipeline systems due to their advantageous mechanical properties and cost-effectiveness. These characteristics also render pearlitic steel pipelines promising candidates for hydrogen transport infrastructure, particularly in the context of repurposing existing natural gas networks. However, interactions between hydrogen and the pearlitic microstructure raise significant concerns regarding hydrogen embrittlement, a phenomenon that can substantially degrade mechanical performance and compromise long-term structural integrity. Experimental observations indicate that pearlitic microstructures are particularly susceptible to hydrogen embrittlement, largely due to the high density of ferrite–cementite interfaces, which act as effective hydrogen trapping sites. These detrimental effects motivate the present study, which aims to develop a deeper understanding of nanoscale mechanisms of hydrogen-assisted crack initiation and propagation in pearlitic microstructures. In this work, molecular dynamics simulations are employed to investigate the initiation and propagation of hydrogen-affected cracks in pearlitic microstructures, considering lamellar orientations both parallel and perpendicular to the applied tensile loading direction. The analysis focuses on the synergistic interaction between hydrogen-enhanced decohesion (HEDE), which promotes interfacial separation due to hydrogen segregation, and hydrogen-enhanced localized plasticity (HELP). Full article

Cancer is still one of the world’s major causes of morbidity and mortality; thus, safer and more efficient treatment approaches are required. The structural variety, multitargeted mechanisms, and generally good safety profiles of plant-derived polyphenols have made them attractive anticancer medicines. Flavonoids (like quercetin), stilbenes (like resveratrol), phenolic acids and curcuminoids (like curcumin) are major classes that have shown strong anticancer action against a variety of cancers, including prostate, colorectal and breast cancers. Through targets including PI3K/Akt, MAPK, NF-κB, and p53 signaling networks, these substances influence important molecular pathways involved in tumor initiation and development, including oxidative stress, inflammation, apoptosis, cell cycle control, angiogenesis and metastasis. The clinical translation of polyphenols is still constrained by poor bioavailability, fast metabolism, low aqueous solubility and inefficient pharmacokinetic characteristics, which lead to insufficient systemic exposure and therapeutic efficacy despite strong preclinical data. Their therapeutic applicability is further complicated by variations in absorption and possible dose-related restrictions. To overcome these limitations, the anticancer efficacy of polyphenols has been enhanced via delivery technologies like polymeric nanoparticles, lipid-based carriers, nanoemulsions and phytosome complexes, which have shown improved stability, increased bioavailability and targeted delivery to tumor tissues. This review provides a comprehensive and integrative analysis of plant-derived polyphenols by linking molecular mechanisms, pharmacokinetic limitations and emerging delivery strategies within a translational framework. By bridging these interconnected domains, this review highlights the potential of polyphenols as viable candidates in next-generation cancer therapeutics and underscores the need for well-designed clinical studies to facilitate their successful integration into oncology practice. Full article

This work aims to investigate the interfacial tension characteristics of alkyl carboxymethyl betaines dispersed at the crude oil/formation water interface. Four alkyl dimethyl carboxymethyl betaines and one alkyl diethyl carboxymethyl betaine were synthesized, then the effects of surfactant molecular structure, crude oil component, and inorganic salt composition of formation water on interfacial tensions were studied systematically. The results show that the synthesized octadecyl diethyl carboxymethyl betaine has the highest interfacial activity and exhibits superior anti-dilution performance. In the presence of polyacrylamide, this betaine also displays good anti-adsorption capability. With respect to crude oil components, the resin component, especially the petroleum acid and alkali components, play important roles in tension reduction. For formation water, its alkaline inorganic salts are crucial to obtain an ultra-low interfacial tension by its saponification effect on petroleum acid. The octadecyl diethyl carboxymethyl betaine also exhibits good temperature and salt resistance, but poor tolerance toward divalent cations owing to the consumption of alkaline inorganic salts. Moreover, it is found that there exists synergism between octadecyl diethyl carboxymethyl betaine and dodecylbenzene sulfonate which can further reduce the interfacial tension. The above findings are conducive to the selection of betaine surfactants in chemical flooding. Full article

Fruit and vegetable processing by-products, such as peels and pomace, are rich in antioxidant polyphenols and represent promising sources of functional ingredients, but how their galloyl-based polyphenols interact with starch remains insufficiently understood. In this study, corilagin with three non-free galloyl moieties and 1,2,3,4,6-O-pentagalloyl glucose with five free galloyl moieties were used as model polyphenols to clarify how galloyl moiety number and accessibility modulate their complexation with high-amylose maize starch (HAMS). Size-exclusion chromatography showed that both polyphenols preferentially complexed with amylose, while FTIR confirmed that complex formation occurred mainly through non-covalent interactions. The two polyphenols induced distinct changes in HAMS structure. Corilagin disrupted short-range order and produced no detectable crystalline structure, whereas 1,2,3,4,6-O-pentagalloyl glucose enhanced molecular order and induced V-type crystallization. Isothermal titration calorimetry revealed more binding sites but weaker affinity for corilagin, with thermodynamic signatures indicating hydrogen bonding and van der Waals interactions. By contrast, 1,2,3,4,6-O-pentagalloyl glucose showed stronger affinity and hydrophobic interaction-dominated binding. Molecular dynamics simulations further confirmed that 1,2,3,4,6-O-pentagalloyl glucose formed a more stable association with the amylose helix than corilagin. These results indicate that galloyl moiety characteristics markedly influence starch–polyphenol interaction mechanisms, providing guidance for the utilization of polyphenol-rich agro-processing by-products in functional starch-based foods. Full article

In this study, the R452A refrigerant used in refrigerated trucks is investigated through a multiscale approach combining thermodynamic and molecular-level analyses. The performance of the vapor compression refrigeration system is evaluated using energy and exergy analyses to assess system efficiency and identify irreversibilities. At the molecular level, Density Functional Theory (DFT) is employed to investigate the electronic structure and bonding characteristics of refrigerant components. This approach enables a detailed understanding of molecular properties that influence macroscopic thermodynamic behavior in refrigeration systems. Full article

Sambucus nigra L. (European elderberry) is distinguished among medicinal and edible plants by its exceptionally high cyanidin-3-O-glucoside (C3G) content, which markedly exceeds that of common berries. This unique phytochemical profile establishes C3G as the principal bioactive constituent underlying the antitumor activity of S. nigra. While numerous reviews on elderberry have been published, none has systematically integrated C3G biosynthesis, transcriptional regulation, in vivo metabolism, and anti-tumor mechanisms specifically in S. nigra—a critical research gap that this review fills for the first time. Herein, we systematically examine the chemical structure and content distribution of C3G in S. nigra, elucidate the phenylpropanoid–flavonoid biosynthetic pathway and the regulatory patterns of the MYB-bHLH-WD40 (MBW) transcriptional complex, and highlight the current research gap regarding the cloning and functional characterization of core MBW factors in this species. We further reveal the absorption and distribution characteristics of C3G in the human body, the gut microbiota-mediated biotransformation process, and the synergistic antitumor effects of its primary metabolite, protocatechuic acid. The molecular mechanisms through which C3G exerts antitumor activity, including the induction of tumor cell apoptosis, cell cycle arrest, inhibition of epithelial–mesenchymal transition, and modulation of key signaling pathways, such as NF-κB, PI3K/AKT/mTOR, and JNK, are systematically elaborated. This is the first review to construct a comprehensive “biosynthetic regulation–in vivo metabolism–antitumor function” framework for C3G in S. nigra, thereby addressing critical research gaps and providing a theoretical foundation for the germplasm breeding of high-C3G cultivars, functional product development, and clinical adjuvant cancer therapy. Full article

Brassica napus reproductive development and abiotic stress tolerance are critical for yield and quality, and characterizing key transcription factor families is vital for molecular breeding. Here, based on the B. napus cv. Darmor-bzh V5 reference genome, we systematically identified and analyzed the BnaS1fa gene family, uncovering 12 members. Their encoded proteins are mostly small, alkaline, stable, and hydrophilic, with a few having ultra-long structures. Phylogenetic analysis clustered them into three subfamilies; conserved motif and gene structure analyses revealed high overall family conservation with partial member differentiation. Promoter cis-acting element analysis showed enrichment in light, hormone, and stress-responsive elements. Chromosomal localization and intraspecific collinearity analyses indicated the family mainly derived from homologous fragment retention in A and C subgenomes. Transcriptome data demonstrated high BnaS1fa expression in late seed and silique development, with prominent heat stress responses. RT-qPCR, subcellular localization and transcriptional activity assays confirmed BnaS1fa9 and BnaS1fa10 as nuclear-localized transcription factors with heat stress-induced expression. This study elucidates BnaS1fa molecular characteristics and its potential roles in reproductive development and heat stress response, providing candidate genes for B. napus stress-resistant molecular breeding. Further functional validation of these key genes will facilitate the dissection of their precise regulatory mechanisms governing heat stress tolerance and reproductive growth, which can be ultimately applied to advance the genetic improvement of rapeseed stress resistance and yield performance. Full article

Annulated organic molecular structures with planar, fused backbones exhibit superior properties compared to non-fused systems, including high crystallinity, strong π–π stacking, and excellent charge transport characteristics. The rational design of annulated compounds with targeted characteristics presents a significant challenge that requires a comprehensive understanding of structure–property relationships. This work addresses this by synthesizing a series of novel push–pull systems featuring benzothieno[3,2-b]benzothiophene (BT) or its nitrogen-rich analogue, indolo[3,2-b]indole (ID), as electron-donating units, connected via a phenylene π-spacer to two distinct electron-accepting groups (carbonyl or dicyanovinyl). The thermal, structural, optical and electrochemical properties of these compounds were thoroughly investigated. Computational studies of the optical and electrochemical properties, including those of unsubstituted ID and BT model cores, showed excellent agreement with experimental data, validating the theoretical models. Notably, ID-based derivatives exhibited remarkably high photoluminescence quantum yield and enhanced solubility compared to their BT counterparts, along with thermal properties that are more favorable for device fabrication. This work provides the first systematic comparison of these annulated cores, offering novel structure–property insights that may support the rational design of organic functional materials and contribute to the further development of organic electronics. Full article

This article details the synthesis and structural characterization of a new metalloid germanium cluster 3 with bulky amide ligands. The cluster features a Ge₆ core stabilized by four -N(Si^tBuMe₂)₂ ligands and was obtained via reduction of the amido trichlorogermane 2 using potassium chips in toluene. Single-crystal X-ray diffraction analysis revealed that the Ge₆ core adopts a butterfly-shaped geometry with a Ge-Ge dumbbell unit, which contains two unsubstituted germanium atoms exhibiting prominent lone-pair characteristics. The Ge₆ core can also be classified as a nido cluster, with a cluster-bonding-electron count of 16, perfectly satisfying the 2n + 4 electron-counting rule. Combining the structural features of this nido cluster with the bond length distribution in the folded four-membered ring suggests that the Ge4 ring features a certain degree of electron delocalization. Additionally, two bis(amido)-substituted germylenes (4 and 6) were isolated and structurally characterized. They exhibit analogous structural features, with each germanium center adopting a two-coordinate V-shaped configuration, the Ge–N bond lengths being very similar, and the nitrogen atoms adopting a planar triangular geometry. Notably, compound 6, bearing bulkier -N(SiⁱPr₃)₂ substituents, exhibits a significantly larger N-Ge-N bond angle (120.58°) compared to the corresponding value of 113.54° observed for compound 4 with -N(Si^tBuMe₂)₂ substituents. This clearly demonstrates that the steric bulk of the substituents exerts a remarkable influence on the molecular geometry and σ-donor ability of the lone pairs on germanium centers. Full article

Heparin is a highly sulphated polyelectrolyte, and its properties depend strongly on its shape in solution. In this study, we closely examined the structural behaviour of low-molecular-weight heparin under aerobic ultraviolet-C (UVC, 100–280 nm) radiation. Using controlled photodegradation, we prepared native, small, and ultra-small molar-mass fractions, enabling us to investigate how structural properties vary with molecular weight. We examined relationships among molar mass, radius of gyration, second virial coefficient, and critical overlap concentration to characterise different conformational states. Our results showed that as molar mass decreased, the chain diameter and persistence length also dropped, while the overlap concentration increased. This indicates a reduced hydrodynamic volume and increased chain flexibility. Positive second virial coefficient values indicate that polymer–solvent interactions remained favourable after photodegradation. The scaling exponents suggest that degraded heparin behaves as a semi-flexible polyelectrolyte and adopts an extended-coil shape in water with electrolytes. Further analysis showed that the characteristic ratio and chain stiffness decreased as chains were broken by irradiation. Overall, aerobic UVC irradiation provides a reliable way to modify the physical structure of these molecules while maintaining solution stability. These findings show a clear link between reduced molecular weight and changes in shape, which is useful for developing better low-molecular-weight heparins for several applications, including pharmaceutical and medical use. Full article

Egg production in Gallus gallus domesticus represents a complex, economically critical trait shaped by multiple interrelated phenotypes, including age at first egg, total egg number, egg weight, and clutch characteristics. These traits are governed by polygenic inheritance and modulated by environmental factors, making the dissection of their genetic architecture essential for improving breeding efficiency, particularly under the emerging “long-life layers” production model. This systematic review aimed to integrate current knowledge on the genetic and molecular basis of egg production traits through analysis of genome-wide association studies and related genomic approaches. A structured literature search identified 27 eligible studies, which were evaluated following PRISMA guidelines. Data extraction and meta-analysis were conducted using standardized genome annotations and computational pipelines. The synthesis of available evidence demonstrates moderate to high heritability for key reproductive traits and highlights consistent genomic signals across multiple chromosomes. Importantly, the findings reveal a shift toward a systems-level understanding of egg production, involving conserved biological pathways related to neuroendocrine regulation, folliculogenesis, and energy metabolism. The integration of diverse genomic approaches enables the development of more precise, breed-specific selection strategies. Overall, these advances support a transition from traditional selection toward molecularly informed breeding frameworks, with significant implications for productivity, sustainability, and global food security. Full article

The massive generation of coal-based solid wastes (CBSWs) poses severe environmental challenges globally, while widespread soil degradation threatens food security and ecosystem stability. This review critically evaluates the technical feasibility and agro-ecological benefits of valorizing CBSWs—including coal gangue, fly ash, gasification slag, and desulfurization gypsum—as soil amendments within a circular economy framework. We systematically examine the physicochemical characteristics of major CBSW types, analyze modification methods that enhance their performance and safety, and assess their multifaceted effects on soil physical structure, chemical properties, nutrient dynamics, heavy metal immobilization, and microbial communities. A dedicated section addresses environmental risks, particularly toxic element leaching, and outlines integrated control strategies from source selection to post-application monitoring. Critical knowledge gaps persist regarding long-term contaminant stability under climate change scenarios, molecular-scale immobilization mechanisms, and economic scalability. Future research must prioritize advanced low-energy modification technologies, robust long-term field studies, and harmonized international regulations. We conclude that with scientifically guided modification and stringent risk management, CBSWs can be transformed into safe, multifunctional soil conditioners, simultaneously addressing industrial waste management and contributing to global restoration of degraded soil health. Full article

Water-soluble viscosity-modifying admixtures (VMAs) were initially introduced into cementitious materials to enhance cohesion, stability and resistance to bleeding and segregation. With the development of self-compacting concrete, underwater concrete, grouting materials and 3D-printed cementitious materials, VMAs have become increasingly important for regulating rheological behavior, workability retention, shape retention and construction processability. Recent studies further indicate that VMAs can affect not only fresh-state properties, but also hydration kinetics, early-age microstructure evolution, mechanical performance, transport behavior and long-term durability. This review systematically summarizes the types, action mechanisms, and performance effects of water-soluble VMAs in cementitious materials. Particular emphasis is placed on the relationships among the molecular structure, liquid phase viscosity enhancement, particle adsorption and bridging, polymer-chain entanglement, ion-responsiveness, admixture compatibility, and microstructure evolution. The review shows that the effects of VMAs are not governed solely by admixture type or dosage, but depend strongly on molecular mass, functional groups, substituent composition, charge characteristics, binder chemistry, and the pore solution environment. Finally, current research gaps and future directions are discussed, including quantitative structure–mechanism–performance relationships, applicability in low-carbon binders, service-life prediction, and application-oriented VMA design. Full article