Search Results (29,615)

Glycosylphosphatidylinositol (GPI) anchored wall transfer protein 1 (GWT1), a fungal-specific inositol acyltransferase, catalyzes the palmitoylation of GlcN-PI in GPI-anchor biosynthesis, crucial for mannoprotein trafficking and attachment, which are vital for cell wall integrity, biofilm formation, and virulence. More than 60,000 AI-generated molecules produced using REINVENT4 were screened using ADMET-AI and GNINA. DeepSA and PharmacoNet were used to select synthesizable and pharmacophorically rich molecules. The dynamic behaviour was explored using molecular dynamics (MD). Finally, molecular reactivity was assessed using density functional theory (DFT). After ADMET filtering, 6,190 compounds were docked against GWT1, of which 315 showed better predicted binding energies than the co-crystal ligand. DeepSA identified 105 readily synthesizable candidates, and PharmacoNet retained 32 compounds with favourable pharmacophoric features, from which four final candidates (AF_M1, AF_M2, AF_M3, and AF_M4) were prioritized for further analysis. MD simulation suggested stable binding behavior towards GWT1. DFT analysis indicated favourable electronic properties, low HOMO-LUMO energy gaps, and stable optimized geometries. These molecules could serve as promising lead candidates and potential new therapeutic agents for invasive fungal infections, pending validation. Full article

The optimization of the energy product in permanent magnets presents a complicated multi-parametric problem that encompasses a large variety of intrinsic and microstructural properties. As both high remanent magnetization and coercivity are required, the main concern in optimizing a given material is often how to deal with the trade-off between these two properties. A promising approach is to combine high-anisotropy with high-magnetization phases in chemically synthesized magnetically hard–soft nanoparticles. The magnetization reversal in such systems has been studied by micromagnetics, but most of the solutions are given for a magnetically hard shell surrounding a magnetically soft core, although the inverse configuration may be more accessible from a fabrication perspective and can even help induce tetragonicity in phases such as CoFe. Here we summarize the basic general design rules for such systems, and we present specific calculations for the FePt/CoFe system. Though in larger particles complex reversal modes that are scientifically interesting occur, these are not relevant to the problem of achieving high energy products. Optimal energy products are achieved in small particles in the homogeneous exchange spring regime. Therefore, the optimal size and phase content must be determined under the contradictory requirements of achieving homogeneous reversal and avoiding thermal fluctuations. Full article

This article focuses on the research and development of innovative polymer-concrete composites for the manufacture of precision machine tool frames and critical mechanical engineering components. The relevance of this work stems from the need to replace traditional cast iron and cement concrete with materials with superior damping properties and thermal stability. The polymer matrix used in this study was ED-20 epoxy-diane resin, modified with (FAM) furan resin and cured with polyethylenepolyamine (PEPA), which together ensured minimal linear shrinkage (less than 0.5–1%) during polymerization. The focus was on the effect of multimodal filler distribution, including quartz sand, gabbro, and basalt, as well as reinforcing additives such as silicon carbide and fiberglass, on the final performance characteristics of the material. Experimental studies determined the key physical and mechanical parameters of the obtained samples. The results showed that the optimized composition (Smp_001) exhibited compressive strength up to 92.3 MPa, significantly exceeding that of standard high-strength concrete. It was established that the use of silicon carbide and glass fiber promotes the formation of a dense heterogeneous microstructure characterized by extremely low porosity (1.2–2.5%) and record-low water absorption (less than 0.05%). These characteristics guarantee high dimensional stability of the frames during prolonged contact with process fluids and cutting fluids. The scanning electron microscopy (SEM) and (EDS) energy dispersive X-ray spectroscopy methods confirmed the dense packing and high degree of interaction of the polymer matrix with the crystalline phases of the filler. This condition of the interfacial boundaries guarantees stable stress transfer throughout the entire volume of the material, which minimizes the risk of local damage during operation. The study confirmed that the developed material has vibration damping properties 6–10 times more effective than gray cast iron, a critical factor in improving machining accuracy on modern metal-cutting machines. The scientific novelty of the study lies in its substantiation of the synergistic effect of the combined use of basalt fillers and silicon carbide to achieve the precision properties of a structural material. Its practical significance is confirmed by the possibility of producing large-scale parts by casting without the need for complex finishing, opening up new prospects for modernizing the machine tool industry. Full article

The growing demand for sustainable and high-performance materials has positioned cellulose as a key biopolymer for next-generation functional systems. Beyond its traditional use, cellulose undergoes a qualitative transformation at the nanoscale, where increased surface area, interfacial dominance, and tunable chemistry enable functions unattainable in bulk form. This review provides a critical and integrative analysis of functionalization strategies governing the transition from structural modification to application-specific performance in cellulose and nanocellulose-based materials. A unified structure–property–function–process (SPFP) framework is introduced to systematically connect modification approaches with resulting structural features, physicochemical properties, and functional outcomes. Chemical, physical, and surface/interface modification strategies are comparatively evaluated with respect to their efficiency, scalability, and environmental trade-offs. Rather than cataloguing methods, the review emphasizes cross-domain synthesis and identifies key limitations, including high energy demand, reagent consumption, structural instability, and challenges in large-scale implementation. Particular attention is given to applications in biomedicine, environmental remediation, and energy technologies, where performance is governed by surface reactivity, accessibility, and hierarchical organization. The analysis highlights that no single modification strategy is universally optimal, and that effective material design requires balancing performance, sustainability, and process feasibility. By integrating conceptual frameworks, comparative analysis, and emerging design principles, this review provides a forward-looking perspective on the development of cellulose-based functional materials, supporting their transition from laboratory-scale demonstrations to application-ready technologies. Full article

The geometric characteristics of these fractures have a substantial influence on the mechanical and energy properties of heterogeneous rocks. This study calibrated the experimental results using the finite-discrete element method (FDEM). An orthogonal design was employed to investigate the effects of the homogeneity coefficient, fracture angle, fracture length, and fracture aperture on the mechanical and energy characteristics of fractured sandstone. The main factors influencing the mechanical properties and energy characteristics of rocks were explored through multi-factor correlation analysis. The effects of fracture geometric features and heterogeneity on the mechanical properties and energy characteristics of rocks were analyzed by single-factor analysis. A regression model between peak stress and fracture geometric features was established. The results show the following: The homogeneity coefficient and fracture length have a significant impact on the elastic modulus of fractured sandstone. The fracture angle and fracture length have a significant influence on the peak strain, elastic strain energy and total energy of fractured sandstone. The fracture angle, fracture length and homogeneity coefficient have a significant effect on the peak stress of fractured sandstone. The elastic modulus and peak stress show a logarithmic relationship with the homogeneity coefficient, while the elastic strain energy and total energy have a logarithmic relationship with the crack length. The peak strain and peak stress have a quadratic polynomial relationship with the crack angle, and the elastic strain energy and total energy also have a quadratic polynomial relationship with the crack angle. The elastic modulus, peak strain, and peak stress have a logarithmic relationship with the crack length. The predicted values of peak stress and numerical calculation errors of fractured rocks mainly range from 0.07% to 7.76%, with an average error of 2.58%. Both the peak stress prediction values and the numerical calculation results show a “U”-shaped change trend, first decreasing and then increasing with the increase in the fracture angle. This study investigates the influence of fracture geometric characteristics on the mechanical and energy characteristics of heterogeneous rocks, which is of great significance for the stability control of fractured rock masses and the optimization of underground engineering parameters. The core challenge for future research lies in revealing the intrinsic connection among fracture geometric features, rock mass heterogeneity, and multi-field coupling effects to meet the complex engineering demands of deep mining, thereby serving the safe production and disaster prevention of deep mines. Full article

Despite the low thermal conductivity that characterizes the mechanical behavior of cementitious composites like concrete, high temperatures acting for long periods could have devastating effects on the overall integrity and stability of structures. Such damage encompasses not only the structural but also the material level, manifested as a degradation of the strength and stiffness properties together with increasing porosity and the consequent cohesion loss. Adding fibers to the cementitious matrix is a strategy that increases the fire resistance of structures, improving the fracture energy release capacity beyond the peak strength. This fact has been experimentally demonstrated in numerous publications and requires the development of advanced computational constitutive models with the aim of predicting the evolution of both elastic properties and failure behavior in fiber-reinforced concrete. In this work, a temperature-dependent, thermodynamically consistent microplane material model based on the smeared crack approach is developed to simulate the mechanical behavior of preheated steel fiber-reinforced concrete (SFRC) under residual conditions. The influence of high temperatures on the material response is evaluated in terms of stress versus crack opening displacement or crack slip curves, whereas the failure analysis in the form of discontinuous bifurcation is addressed by means of numerical analysis of the acoustic tensor, identifying the critical orientation for varying temperature levels, material properties and boundary conditions. Full article

This article proposes an intelligent adaptive arbitrary fixed-time sliding mode control (AFxT-SMC) strategy, integrated with an arbitrary fixed-time disturbance observer (AFx-DO), for precise attitude and altitude tracking of quadcopter UAVs. The primary contribution is achieving arbitrary fixed-time convergence of tracking errors and disturbance estimation, allowing designers to freely prescribe any desired settling time, independent of initial conditions and model parameters. In addition, a novel fixed-time reaching law attenuates chattering by driving the discontinuous control component to zero as the sliding surface is approached, while preserving fast fixed-time convergence through adaptive neural network gain tuning. Its coefficients are dynamically tuned by a neural network using backpropagation to handle time-varying dynamics and enhance adaptability. Finally, the arbitrary fixed-time convergence properties of both the proposed arbitrary sliding surface and the AFx-DO are rigorously established through Lyapunov stability analysis. Simulations under external disturbance conditions show that the proposed method outperforms existing adaptive and observer-based controllers in terms of tracking accuracy, transient response, chattering suppression, and energy efficiency. Quantitative analysis results demonstrate that the proposed methodology significantly enhances tracking precision while concurrently reducing control energy expenditure compared to state-of-the-art approaches. Full article

Additive manufacturing using vat photopolymerization (VPP) resin materials has gained attention for fabricating dental prostheses; however, the effects of material type and build angle on their properties remain unclear. We compared the mechanical properties of two filler-containing VPP hybrid resins, SprintRay Ceramic Crown (CC) and OnX Tough 2 (OT), with those of a conventional polymethyl methacrylate (PMMA) disc material, and evaluated the influence of build angle on surface characteristics, dimensional accuracy, and mechanical performance. Specimens were fabricated using a DLP system at build angles of 0°, 45°, and 90°. Vickers hardness, surface morphology and roughness, dimensional deviations, flexural strength, elastic modulus, and fracture energy were assessed according to relevant standards. CC exhibited significantly higher hardness and elastic modulus than PMMA and OT, whereas OT showed the highest fracture energy. Surface morphology and roughness were strongly affected by build angle, with 45° producing distinct periodic patterns and increased roughness. Dimensional evaluation revealed a tendency toward overbuilding, particularly in the vertical direction at 45°. Flexural properties were also influenced by build angle, with 45° generally providing favorable performance. Both material composition and build angle affect VPP-fabricated dental resin performance, highlighting the importance of appropriate material and processing selection for clinical applications. Full article

Cannabis sativa L. is a medicinal plant cultivated globally due to its remarkable historical and scientific relevance. Through the consumption of its flowers, also referred to as inflorescences, which contain a high content of cannabinoids, terpenes and polyphenols, the therapeutic properties of C. sativa can be harnessed. This study therefore aimed to determine the chemical profile, antioxidant and anti-inflammatory activities of the essential oils (EOs) obtained from the fresh and dried flowers of two C. sativa cultivars, Lifter and Cherrywine, grown in Komga, South Africa, to assess which cultivar has greater biological potential. The chemical profiles of the hydro-distilled EOs were analyzed by gas chromatography–mass spectrometry (GC-MS), while the in vitro antioxidant and anti-inflammatory activity of the EOs was analyzed using the DPPH and EAD methods, respectively. The identified constituents from the EOs were molecularly docked against NOX2 and NIK (NF-κB-inducing kinase) protein, which are implicated in oxidative stress. The afforded EOs were yellow (pale and bright yellow) in color with a sweet to mildly sweet aroma description. A total of 51 constituents were identified in both fresh and dry oils from the Lifter cultivar, while the Cherrywine cultivar contained a total of 44 constituents. Eighteen compounds, were found to be the main chemical constituents consistent in the flower EOs of both cultivars, notably, caryophyllene (10.71–19.96%), levo-β-pinene (1.37–13.21%), humulene (5.88–9.77%), caryophyllene oxide (4.32–7.49%), D-limonene (1.40–5.48%), α-pinene (2.22–5.22%), nerolidol (0.63–4.97%), cis-β-ocimene (0.22–4.37%), linalool (1.12–4.28%), selina-3,7(11)-diene (0.15–4.23%), humulene-1,2-epoxide (1.23–3.32%), guaiol (0.17–2.60%), (+)-β-selinene (1.20–2.51%), trans-α-bergamotene (0.68–2.37%), β-ocimene (0.90–2.27%), fenchol exo- (0.15–1.27), terpineol (0.14–1.38%) and α-terpineol (0.19–0.75%). The fresh Lifter flower oil (LFO) showed 50% inhibition at 100 μg/mL, with an IC₅₀ of 69.50 ± 4.05 µg/mL against DPPH, suggesting moderate to low radical scavenging activity. The maximum percentage inhibition response of DLFO, CFO and DCFO remained below 50% at all concentrations. The antioxidant activity of fresh LFO may be attributed to its overall chemical composition. The flower oils showed in vitro inhibition of protein denaturation; however, the high standard deviation relative to the mean IC₅₀ values limited the ability to rank the samples’ potencies. Further in silico studies on the putative constituents in the Lifter and Cherrywine cultivars revealed β-bisabolene and α-curcumene as potential molecular targets, with binding energy scores of −7.7 and −7.9 kcal/mol, respectively. Thus, the study findings highlight the promising biological importance of C. sativa inflorescences in the management of oxidative stress-related conditions. Further studies may investigate the influence of environmental growing conditions on their chemical composition, total ROS analysis, pharmacokinetic properties, and in vivo efficacy against oxidative damage to DNA, proteins and lipids. Evaluating the toxicity of the flower EOs is also recommended. Full article

Controlling deposition parameters is fundamental to obtaining the desired properties of cathodic arc physical vapor deposition (PVD) coatings. Achieving uniform coatings on tools with complex, sharp geometries remains a significant challenge due to localized ion flux concentration. Pulsing the substrate bias is an effective way of controlling deposition energy. However, while widely used in cathodic arc PVD, the relationship between the actual bias waveform, coating integrity on sharp tool geometries, and resulting machining performance has not been systematically established. This study investigates the effect of pulsed bias duty cycle (20% to 90%) and frequency (1 to 20 kHz) on the microstructural evolution, residual stress state, and machining performance of AlTiN coated tools. Real-time oscilloscope measurements demonstrated that system inductance and capacitance significantly distort the ideal bias waveform. Microstructural analysis via Focused Ion Beam/Scanning Electron Microscopy (FIB/SEM) cross-sectioning confirmed that all bias parameters generated a dense microstructure. While pulse frequency had no significant influence on micromechanical properties or residual stress states, the duty cycle was the dominant variable. High-energy deposition (90% duty cycle) increased hardness to 33.9 GPa but generated severe compressive residual stresses (−5.2 GPa). This extreme compressive stress led to catastrophic edge delamination on sharp solid carbide endmills. Conversely, a low-energy 20% duty cycle generated a coating with lower hardness (29.4 GPa) and a near-neutral stress state (0.5 GPa), effectively preserving the edge integrity. Unlike the endmills, the turning inserts maintained their edge integrity across all deposition conditions. During the high-speed (350 m/min) dry turning of AISI 304 stainless steel, all evaluated coatings exhibited comparable tool life and cutting forces. Wear progression was characterized by rake cratering, combined with abrasion and adhesion-induced attrition on the flank. The results indicate that tool life in this extreme environment is governed primarily by high-temperature thermo-chemical stability rather than initial room-temperature hardness. Lower-energy pulsed bias deposition therefore represents a robust strategy for coating a wide range of tool geometries, delivering equivalent high-speed machining performance while preventing stress-induced delamination on sharp features. Full article

Micro-nanobubbles (MNBs) aeration has been widely reported as an effective approach for membrane fouling mitigation. However, their optimal operation in polymeric hollow fiber membrane (HFM) systems remains unclear. In this study, the antifouling performance of MNB-assisted ultrafiltration was systematically investigated using a PVDF-HFM, with particular emphasis on release pressure and intermittent aeration strategy. Increasing the release pressure to 0.60 MPa produced smaller and more concentrated bubbles, significantly alleviating membrane fouling. A distinct intermittent-aeration window was observed, in which a 15 min interval achieved the best overall performance, with a rejection efficiency of 75% and a cleaning efficiency of 93%, approaching that of continuous aeration. Longer intervals resulted in rapid deterioration in fouling control, indicating insufficient bubble replenishment. Compared with continuous operation, the optimized intermittent mode maintained comparable membrane performance while reducing energy consumption by approximately 50%, demonstrating a clear advantage in energy efficiency. Importantly, the optimal intermittent interval for PVDF-HFM (15 min) differs from that reported for ceramic membranes (30 min), highlighting that the performance of intermittent MNB aeration is not universal but strongly dependent on membrane properties. This shift in optimal interval is attributed to differences in surface wettability, structural flexibility, and local hydrodynamic conditions, which collectively influence bubble retention, interfacial shielding, and foulant detachment. Full article

The anti-apoptotic Bcl-2 protein family, frequently upregulated in a wide range of cancers, contributes to tumor persistence and therapeutic resistance, making these proteins attractive targets for structure-based inhibitor development. Betulinic acid-derived hybrids represent promising scaffolds for apoptosis-oriented anticancer drug discovery due to their reported antiproliferative and pro-apoptotic properties. In this study, a virtual library of 152 betulinic acid-derived hybrids was screened against Bcl-2 and Bcl-XL. This molecular docking study using AutoDock Vina identified BA–Celastrol and BA–Proanthocyanidin B2 as top-ranked ligands, with docking scores ranging from −13.00 to −8.7 kcal/mol. Both compounds were further analyzed by 100 ns molecular dynamics simulation runs, which revealed system-dependent ligand behavior rather than uniform preservation of the initial docked pose across all complexes. BA–Celastrol showed a more compact internal ligand conformation in the ligand property and RMSF analyses, whereas BA–Proanthocyanidin B2 showed greater intramolecular flexibility and conformational adaptability. Ligand displacement relative to the protein differed between targets, with BA–Proanthocyanidin B2 showing a more retained profile in the Bcl-XL model and BA–Celastrol showing more moderate positional behavior in the Bcl-2 model. MM-GBSA calculations resulted in free energy values ranging from −4.95 to −31.82 kcal/mol, indicating protein-dependent energetic differences across the investigated systems. Based on docking performance, molecular dynamics stability, and energetic data, both hybrids were ranked as computational candidates for further exploration against Bcl-2 family targets. The present findings, although confined to computational analysis, underscore the need for prioritizing betulinic acid-based hybrids for subsequent experimental evaluation. Full article

Ganoderma lucidum spores are widely consumed natural functional materials; however, the influence of sporoderm disruption on the physicochemical characteristics and biological performance of spore polysaccharides remains insufficiently understood. In this study, polysaccharides extracted from intact spores (GLSP-I) and sporoderm-broken spores (GLSP-SB) were systematically compared to clarify how industrial processing affects their physicochemical properties and cytoprotective activity. Chemical characterization demonstrated that sporoderm disruption increased extraction yield and modified molecular weight distribution, monosaccharide composition, and spectroscopic features without fundamentally altering the polysaccharide backbone. Both polysaccharide fractions alleviated TBHP-induced oxidative injury, whereas GLSP-SB exhibited enhanced cytoprotective efficacy. Quantitative proteomic analysis revealed that GLSP-SB regulated a broader set of proteins associated with mitochondrial organization, oxidative stress response, autophagy, and cellular energy metabolism. Functional assays further showed that GLSP-SB promoted mitochondrial biogenesis, restored ATP production, and maintained mitochondrial morphology under oxidative stress conditions. Mechanistic validation demonstrated activation of the SIRT1/AMPK signaling pathway, indicating that modulation of this pathway contributes to mitochondrial adaptive responses. These findings suggest that sporoderm disruption reshapes polysaccharide characteristics and is associated with enhanced mitochondrial protective activity, providing mechanistic insight into the rational processing and functional utilization of G. lucidum spore products. Full article

Nickel coating exhibits excellent wear resistance. To further improve its surface performance, laser remelting technology was employed in this study to modify the surface of nickel coating. In this study, pulsed laser with a wavelength of 1064 nm, pulse duration of 5 ms and laser spot diameter of 2 mm was employed to conduct remelting strengthening treatment on the nickel-based coating deposited on pure copper substrate. The effects of laser frequency and energy density on the coating were investigated by characterizing the surface morphology, microhardness, three-dimensional topography, and wear resistance of the laser-remelted samples. The results indicate that laser frequency influences the surface properties mainly by changing the overlapping ratio of the remelted spots. Laser energy density affects the remelting zone and thereby modifies the surface characteristics of the sample. When the laser frequency is 10 Hz and the energy density is 165.87 J/mm², the sample obtains favorable surface roughness and wear resistance. Full article

In this study, In_0.40Mn_0.15Co_3.85Sb₁₂ was synthesized by the ceramic method, using a traditional melting–annealing treatment (MA), followed by grinding and sintering via the hot-pressing (HP) technique. Rietveld refinement of the powder diffraction (PXRD) data confirms that the resulting phase has a cubic crystal structure in space group Im-3, which is isostructural with the pristine Co₄Sb₁₂ phase. The cell parameter a of the filled In_0.40Mn_0.15Co_3.85Sb₁₂ increases after hot pressing compared with the Co₄Sb₁₂ phase. This suggests that the partial substitution of cobalt atoms with manganese (Mn) alters the cell size of the resulting material. The PXRD pattern of the In_0.40Mn_0.15Co_3.85Sb₁₂ phase of the MA sample shows a low-intensity line (~30°), which is related to elemental antimony (~4%, by Rietveld refinement). Rietveld refinements support a second model which implies the pressure-induced self-insertion of remanent antimony from the (MA) phase into the void sites after (HP) treatment, leading to a new phase: In_0.30Sb_0.10Mn_0.15Co_3.85Sb_11.90 (HP). The vibrational Raman modes of the obtained phases, In_0.40Mn_0.15Co_3.85Sb₁₂ (MA and HP), are correlated with those of the pristine phase, Co₄Sb₁₂. A strong primary signal at 185 cm⁻¹ in the Raman spectrum of In_0.40Mn_0.15Co_3.85Sb₁₂ (MA) is associated with antimony impurities, which is confirmed by Rietveld refinement. Raman spectra of the HP sample are well correlated to the (SPS) Co₄Sb₁₂ phase, which reveals structural changes due to self-insertion of antimony into the voids. The band-gap energy values of both the In_0.40Mn_0.15Co_3.85Sb₁₂ (MA) phase and the (HP) phase are 0.750 ± 0.006 eV and 0.650 ± 0.004 eV, respectively. These values are higher than those of the Co₄Sb₁₂ phase, which has a band-gap energy of 0.55 eV. This indicates that the electronic band structure is modified by the partial substitution of cobalt with manganese and the introduction of indium in the icosahedral cages. Electrical transport properties at room temperature show that In_0.40Mn_0.15Co_3.85Sb₁₂ (MA) and In_0.30Sb_0.10Mn_0.15Co_3.85Sb_11.90 (HP) are n-type semiconductors. Full article