Search Results (991)

Light-responsive hydrogel-based oscillators typically exhibit small oscillation amplitudes because solvent diffusion is intrinsically slow, and their dependence on external periodic light modulation further results in limited amplitude, poor stability, and insufficient autonomy. Inspired by the trigger and sliding mechanism of the ancient crossbow, this study introduces an innovative system that integrates a sliding-block mechanism with time-delay feedback, breaking from conventional approaches that rely on hydrogel inertia or external modulation, within a purely theoretical and simulation-based framework. By establishing a nonlinear dynamic model coupling solvent diffusion, photoisomerization, and optical attenuation, this research shows through numerical simulations that the system can exhibit two distinct modes under constant illumination: a stable state and a self-sustained oscillatory state. The model predicts that the oscillation frequency can be flexibly tuned by varying key parameters, including the crosslinking density, Flory–Huggins interaction parameters of the spiropyran and hydrophilic polymer, ring-opening reaction rate, light intensity, fraction of light-sensitive molecules, and sliding displacement, whereas the initial absorption coefficient has only a minor influence. The slider displacement is also identified as an effective means to regulate the oscillation amplitude. Furthermore, the expansion force at the container bottom is predicted to oscillate synchronously with the hydrogel’s volume change. This theoretical framework represents a paradigm shift from “static small deformation” to “dynamic large-amplitude oscillation”, significantly enhancing the mechanical responsiveness of the material. This work provides a novel and controllable strategy for the conceptual design of autonomous light-driven micromechanical systems. Full article

Background/Objectives: This study addresses the need for scalable and predictive strategies linking mixing conditions to nanocarrier properties by developing and analyzing a coaxial jet antisolvent process for the continuous production of pharmaceutical nanocarriers. Methods: A single experimental platform was used to generate both curcumin-based nanoparticles and nanoliposomes, enabling direct comparison of how mixing regime and formulation variables influence product characteristics. Results: Fluid-dynamic behavior was first characterized using tracer and micromixing experiments, revealing a strong dependence of mixing time on flow conditions, with characteristic mixing times decreasing from >1000 ms under laminar conditions to approximately 10–30 ms in turbulent regimes. Nanoparticles and liposomes obtained under optimized conditions exhibited mean sizes in the range of 120–250 nm, with polydispersity indices typically below 0.2 under optimized turbulent conditions. To rationalize these observations, a computational framework was implemented, combining Reynolds-averaged computational fluid dynamics with a population balance formulation solved by the method of moments. The model provided spatially resolved insight into solvent exchange, supersaturation development, and nucleation–growth dynamics, showing good agreement with experimental trends and capturing the effect of mixing conditions on particle size across different regimes. Conclusions: Although simplified, the modeling approach establishes the basis for future extensions toward full population-balance distribution simulations capable of predicting complete particle size distributions, highlighting the ability of the coaxial jet mixer to control supersaturation and particle formation through tunable hydrodynamic conditions. This capability makes the system particularly attractive compared to conventional batch or less controllable mixing technologies, enabling a more rational and scalable design of pharmaceutical nanocarriers, with good encapsulation performance as discussed in the main text. Full article

Apples (Malus domestica Borkh.) are among the most widely consumed fruits worldwide and represent a significant dietary source of phenolic compounds. Efficient extraction is a critical step for the isolation, characterization, and quantification of phenolic compounds. The extraction yield and composition are strongly influenced by multiple parameters, including solvent type and concentration, temperature, extraction time, solid-to-liquid ratio, and the presence and concentration of acidifying agents. This study aimed to optimize an ultrasound-assisted extraction (UAE) procedure using response surface methodology (RSM) to evaluate the effects of extraction temperature, solvent-to-sample ratio (SSR) and citric acid concentration on total phenolic content (TPC) and total flavonoid content (TFC). Statistical analysis showed that SSR and temperature were the most influential factors affecting phenolic recovery, while citric acid concentration exerted a secondary, interaction-driven effect. Optimization using a desirability function identified the operating conditions that maximized phenolic and flavonoid recovery: 55 °C, 10 mL/g SSR and 0.2% citric acid concentration. Model predictions were validated experimentally, confirming the reliability of the approach for TPC and TFC. Chlorogenic acid and flavan-3-ols, including monomers, such as catechin and epicatechin, and polymers such as procyanidins, were identified. Overall, the proposed approach provides a statistically supported framework for phenolic compound analysis in apples. Full article

We report a π-extended N-phenylphenothiazine dye bearing thiophene substituents, designed to address the practical compromise between long-wavelength near-infrared (NIR) absorption and the isolability of a stable radical cation state. The target compound was synthesized via Suzuki–Miyaura cross-coupling and exhibited good solubility in common organic solvents. Cyclic voltammetry in dichloromethane showed a reversible one-electron oxidation at E⁰ = 0.19 V vs. Fc/Fc⁺. Chemical oxidation afforded the corresponding radical cation, which showed an intense NIR absorption maximum at 910 nm. DFT calculations support thiophene-induced narrowing of the HOMO–SOMO gap and predict a pronounced bathochromic shift of the main absorption band. The radical cation was isolated as a stable PF₆⁻ salt and readily processed into spin-coated films, which retained strong NIR absorption and remained stable for months under ambient conditions. Full article

Astrocaryum murumuru Mart., an Amazonian oilseed widely used for cosmetic oil production, generates large amounts of residual biomass that remains underexplored. In this study, ultrasound-assisted extraction (UAE) with ethanol as a green solvent was optimized using a Central Composite Rotational Design (CCRD) with 2 levels (2³) and 3 independent variables. The optimal condition (60 % ethanol, solid–liquid ratio 2.5 % m/v, 26 min) was determined using response surface methodology (RSM), and yielded 9.92 mg GAE/g of total phenolic content (TPC), with an experimental error of 5.34 % compared to the theoretical model prediction. Under this condition, total flavonoids and tannins were also quantified, reaching 0.38 ± 0.01 mg QE/g and 4.03 ± 0.10 mg TA/g, respectively. LC-MS analysis revealed a complex phenolic profile within the extract, confirming the efficiency of UAE in recovering bioactive molecules. Biological assays revealed significant functional properties. Antioxidant activity, evaluated by ABTS and DPPH methods, indicated that the extracts were effective radical scavengers. Antimicrobial assays showed only growth-selective inhibition against Staphylococcus aureus at concentrations of 2.5–20 mg/mL, while no significant activity was observed against Escherichia coli and Pseudomonas spp. These findings highlight the potential of A. murumuru biomass residues as a sustainable source of bioactive compounds with antioxidant activity and a growth inhibitor of S. aureus, reinforcing their possible application in the development of natural additives for food, while contributing to the sustainable bioeconomy of the Amazon. Full article

Background/Objectives: Paracetamol is a widely analgesic and antipyretic drug; however, its limited anti-inflammatory efficacy and safety concerns motivate the search for novel non-opioid alternatives. In this study, a series of 4-hydroxyphenylamino-naphthoquinones were designed as paracetamol-inspired analogs and synthesized via a solvent-free, silica-assisted Michael addition, providing a sustainable and efficient synthetic route. Methods: The compounds were evaluated using an integrated strategy combining in silico prediction, density functional theory calculations, molecular docking, ADMET profiling, and in vivo phenotypic pharmacological assays. Results: In vivo evaluation revealed pronounced peripheral antinociceptive activity in the acetic acid-induced writhing model and robust anti-inflammatory effects in carrageenan-induced paw edema, comparable to those of naproxen. These findings suggest a predominantly peripheral mechanism consistent with anti-inflammatory and antinociceptive profiles linked to cyclooxygenase inhibition. A normalization-based multi-criteria analysis integrating peripheral, anti-inflammatory, central, and antipyretic endpoints enabled transparent phenotypic prioritization within the series. Under this framework, compound 7 emerged as the most balanced peripheral–anti-inflammatory candidate, whereas compound 8, evaluated experimentally as a regioisomeric mixture, showed comparatively stronger central antinociceptive activity in the hot plate test. Antipyretic activity in an LPS-induced fever model was limited and not sustained. Conclusions: Overall, these findings indicated that the 4-hydroxyphenylamino-naphthoquinone scaffold emerges as a promising non-opioid platform for peripheral inflammatory pain, supporting further investigation of its pharmacological and mechanistic properties. Full article

Platinum chemistry covers a wide range of applications, including homogeneous and heterogeneous catalysis as well as cancer therapy. Numerous Pt complexes have been synthesized and studied in recent years, with NMR spectroscopy serving as the primary technique for structural characterization. The ¹⁹⁵Pt nucleus has favorable features for NMR studies, being highly sensitive to ligand type and structural environment. From a computational perspective, factors such as solvent effects, relativistic corrections, and the electronic structure of the ligands strongly influence the calculated NMR parameters. Consequently, establishing a general computational protocol for ¹⁹⁵Pt NMR prediction remains a challenging task. In this work, we present a systematic validation and extension of our previously developed computational protocol, originally proposed for Pt(II) complexes, in studying ¹⁹⁵Pt NMR chemical shifts in Pt(II)-Sn(II) complexes. A benchmark set of 100 Pt(II)-Sn(II) complexes was analyzed, yielding good agreement with experimental data (R² = 0.86, MRD = 3.6%, MAD = 163 ppm), which is remarkable given the structural diversity and broad range of chemical shifts covered. Full article

Medlar (Mespilus germanica L.) fruit presents a good source of bioactive compounds. This study aimed to optimize the traditional extraction method, maceration, in order to obtain extracts rich in polyphenols. The total phenolic compounds (TPC) from physiologically ripe (PRMFs) and consumable ripe (CRMFs) medlar fruits were extracted to develop models with high accuracy and prediction capacity by response surface methodology (RSM). Furthermore, the main phenolic compounds in the extracts were quantified using HPLC, and the extracts were tested for antioxidant activity and hypoglycemic activity. The extracts were prepared according to a central composite design. The extraction parameters for both PRMFs and CRMFs were time (30–210 min), ethanol concentration (20–80%) and solid-to-solvent ratio (1:10–1:50). The obtained results indicated that the optimal conditions for the extraction were 210 min, 66.55% ethanol, and 1:50 solid-to-solvent ratio (PRMF), and 120 min, 74.96% ethanol, and 1:50 solid-to-solvent ratio (CRMF). Under the optimized conditions, values for TPC were in agreement with the values predicted by RSM. Isoquercitrin, rutin, procyanidin B2, chlorogenic acid and caffeic acid were the most abundant compounds in both PRMF and CRMF optimized extracts. TPC, antioxidant activity, and inhibition of α-glucosidase and α-amylase enzymes did not show significant differences (p > 0.05) among PRMF and CRMF extracts. Full article

Wax deposition occurs to varying degrees in most oil and gas wells. The basic data of existing wax precipitation prediction models are mainly single-component wax experimental data based on the melting process of wax crystals during heating, which is quite different from the cooling crystallization process of wax in oil and gas production. Moreover, the published solubility test data of binary n-alkanes are mainly concentrated in the range of nC10–nC36, leaving existing thermodynamic models without available data for predicting the behavior of high-carbon alkanes. Based on the idea of wax crystallization and precipitation during cooling, this study experimentally determined the solid–liquid equilibrium solubilities of high-carbon n-alkanes (nC38, nC40, nC44, nC48 and nC50) with different concentrations in n-heptane, n-nonane and n-dodecane, as well as the crystallization parameters of pure substances, by using a DSC instrument. This effectively fills the gap in the basic physical property data of long-chain alkanes (more than nC36) and the cooling process in existing studies. In addition, we measured the crystallization parameters of pure high-carbon n-alkanes (nC38, nC40, nC44, nC48 and nC50) during cooling, including crystallization temperature, transition temperature, crystallization enthalpy and transition enthalpy under cooling conditions. The experimental data are in good agreement with the solubility predicted by the ideal solution model for the cooling process, with an average absolute percentage error of less than 10% and average solubility deviation generally within 0.078 mol%. This indicates that the ideal solution model has good accuracy for predicting the precipitation of n-alkane wax and n-alkane solvents. This study provides basic data for the prediction theory of paraffin precipitation. Full article

Six 1,4-disubstituted pyrazoles linked to a benzenesulfonamide and a benzodioxane unit have been synthesized through a copper(I)-catalyzed formal [3+2] cycloaddition (32CA) reaction of alkynes with 3-arylsydnones. The Cu-catalyzed sydnone–alkyne cycloaddition (CuSAC) procedure has been optimized to promote the formation of the pyrazole ring and to deliver in three steps the six target compounds 5a–f, fully characterized by ¹H/¹³C-NMR and mass spectrometry (EIMS). Ten solvent conditions were evaluated. The reaction proceeded most efficiently in the presence of copper(II) sulfate pentahydrate in aqueous t-butanol in the presence sodium acetate, to reach a yield of 96%. The mechanism of the Cu(I)-catalyzed reaction has been studied within the Molecular Electron Density Theory (MEDT). This rection is a domino process that consists in a Cu(I)-catalyzed formal [3+2] cycloaddition followed of an extrusion of CO₂ yielding the final pyrazole. The capacity of heterocyclic compounds 5a–f to interact with human cyclophilin A (Cyp A), which is a host cofactor for hepatitis C virus (HCV) and human immunodeficiency virus 1 (HIV-1), and with the HIV-1 protein gp120-CD4 was evaluated using molecular docking. Compounds 5a,b,d,f showed a satisfactory protein binding capacity. The physicochemical and metabolic properties of the compounds were also evaluated in silico. These predictions provide important information to guide future design in this series of potential antiviral agents. Full article

This study presents an integrated approach for producing antioxidant-rich polar fractions from Inula salicina L. via pressurised ethanol/water extraction (PLE-EtOH/H₂O), optimised by coupling a central composite design and response surface methodology (CCD-RSM) with Aspen Plus^® simulation. The effects of PLE temperature, extraction time, and EtOH/H₂O ratio for yield, total phenolic (TPC) and flavonoid (TFC) content, and Trolox equivalent antioxidant capacity (TEAC) measured in ABTS^•+-scavenging, cupric ion reducing antioxidant (CUPRAC) and oxygen radical absorbance (ORAC) assays were assessed via a multi-response optimisation approach. Optimal conditions were set at 82 °C, 27 min, and 60% EtOH (v/v), yielding ~29 g extract per 100 g plant material, characterised by high TPC (227 mg GAE/g), TFC (34 mg QE/g), and TEAC values in the CUPRAC (1473 mg TE/g), ABTS (869 mg TE/g), and ORAC assays (1165 mg TE/g). The TPC and TEAC values of the post-extraction residue were >92% lower than those of unextracted I. salicina, confirming efficient recovery of the major portion of antioxidant-active constituents by PLE-EtOH/H₂O. The high in vitro radical scavenging capacity, reducing power, and photoprotective potential (sun protection factor ~50 at 0.5 mg/mL) of the I. salicina extract are consistent with its phenolic-rich composition, with chlorogenic acid (~97 mg/g extract) and its derivatives being the major constituents. The validated Aspen Plus^® model closely aligned with the CCD-RSM predictions, supporting process scale-up and energy feasibility and demonstrating an industry-relevant, green-solvent PLE process for producing higher value-added I. salicina fractions with potential applications in the food, pharmaceutical, nutraceutical, and cosmetic sectors. Full article

An efficient bacteriophage delivery system needs to be developed to overcome the challenges associated with phage instability, rapid diffusion, and loss of infectivity at the infection site. Hydrogels have been found to be potential carriers. Hydrogels have emerged as promising carriers due to their biocompatibility, tunable physicochemical properties and capacity for controlled release. However, the molecular factors that regulate phage–hydrogel interactions remain poorly understood. In this study, we employed an in silico framework combining molecular docking, molecular dynamics (MD) simulations, MM/PBSA binding energy calculations, machine learning-based adhesion prediction, and diffusion modeling to explore phage–hydrogel interactions at the molecular level. Surface-exposed bacteriophage proteins, such as capsid and tail proteins, were evaluated against eight different hydrogel polymers. Binding site analysis revealed the presence of multiple solvent-accessible pockets that can interact with the polymer. Docking studies showed favorable and stable interactions, with hyaluronic acid showing strong binding affinity to multiple phage proteins (−5.5 to −5.7 kcal/mol) and GelMA showing high affinity to the capsid gp10 protein (−5.6 kcal/mol). The integrity of the structural complexes was further confirmed by 100 ns MD simulations, stable RMSD and RMSF trajectories, compact structural conformations, and favorable MM/PBSA binding energies. Machine learning classification successfully differentiated high- and low-adhesion systems and identified hydrogen bonding and electrostatic interactions as key determinants of sustained yet reversible phage retention. Collectively, our findings suggest that the hydrogels enriched with charged and polar functional groups can facilitate stable but non-destructive phage binding, enabling controlled and sustained release. This study provides mechanistic insights into rational hydrogel design for phage delivery systems and highlights the potential of high-throughput computational strategies to accelerate the development of optimized phage therapeutics. Full article

Phyllanthus emblica (amla) exhibits anticancer activity, but its extracts often suffer from poor stability and bioavailability. This study developed amla extract-loaded niosomes to enhance delivery and evaluate their anticancer activity against MCF-7 and HCT116 cell lines, supported by in silico analyses. Methodology: Amla extract was prepared using a 50% aqueous–alcoholic solvent system and lyophilized. Niosomes were prepared by the thin-film hydration method and characterized for physicochemical properties. Anticancer activity was evaluated through in vitro cytotoxicity studies, supported by molecular docking and in silico pharmacokinetic analyses. Results: Optimized niosomes exhibited spherical morphology, good homogeneity (PDI < 0.30), anionic surface charge, high entrapment efficiency (70.5 ± 5.9%), and sustained diffusion-controlled release. In vitro cytotoxicity demonstrated a strong concentration-dependent anticancer activity of amla-loaded niosomes across a range of concentrations (31.25–1000 µg/mL) against both MCF-7 and HCT116 cell lines. At 1000 µg/mL, cell viability decreased to 7.0% and 5.4% in MCF-7 and HCT116 cells, respectively, with calculated IC₅₀ values of 245 µg/mL and 158 µg/mL. Molecular docking and pharmacokinetic predictions supported the potential multi-target anticancer relevance of major phytochemicals, including hydrolyzable tannins, phenolic acids, flavonoid aglycones and glycosides, and highlighted bioavailability limitations for certain high-affinity glycosylated flavonoids, reinforcing the rationale for vesicular encapsulation. Conclusions: Amla extract-loaded niosomes represent a promising vesicular system for enhanced, sustained delivery of anticancer activity in vitro, with complementary in silico findings supporting mechanistic plausibility and translational rationale. Further studies are warranted to evaluate their performance in vivo. Full article

Solvent-free, continuous manufacture of carbon-fiber/poly(ether ether ketone) (CF/PEEK) towpregs via fluidized-bed powder coating requires stable powder fluidization together with controllable coating residence time. A laboratory-scale continuous coating line comprising a creel, guiding/tension rollers, a vibrated fluidized-bed coater, as well as a take-up unit was designed and commissioned. Subsequently, a two-stage optimization and modeling framework was developed. First, PEEK powder fluidization was optimized using a Taguchi L9 design, varying air pressure ($P$), powder weight ($W$), and vibration frequency ($f$); bed expansion ratio ($\epsilon$) and average surface bubble diameter ${(D}_b)$ were measured and ANOVA identified air pressure as the primary contributor to $\epsilon$ (83.4%), establishing a stable operating window. Second, within this window, coating performance was assessed by varying line speed ($V_{line}$) and coating-roller position ($H_r$) in 12 runs and combining them into a geometry-based residence time ($R_t$) for simplified control. Coating quality was quantified based on fiber volume fraction ($Vf$) and composite tensile strength (${\mathsf{\sigma }}_c$) after consolidation. The best condition in the tested range was $Hr=0.5 \mathrm{c}\mathrm{m}$ and $V_{line}=1.5 \mathrm{m}/\mathrm{m}\mathrm{i}\mathrm{n}$ ($R_t=0.54 \mathrm{s}$), achieving 61.5% $Vf$ and 1800.5 MPa tensile strength. The resulting mathematical models predicted $Vf$ and ${\mathsf{\sigma }}_c$ with good accuracy ($R^2\ge 0.92$), supporting parameter selection and process optimization for continuous CF/PEEK towpreg production. Full article

This study presents a combined computational fluid dynamics (CFD) and experimental evaluation of an adjustable direct-injection reciprocating (IDR) metallurgical furnace fueled by a multicomponent residual oil–solvent mixture. An axisymmetric CFD model, incorporating k–ω SST turbulence modeling, Eddy Dissipation Concept (EDC) combustion, and Discrete Ordinates radiation, was validated against infrared thermography and Process Analytical Technology (PAT) measurements obtained under actual operational conditions. The residual mixture operated in a turbulence-controlled regime (Da < 1), reaching maximum internal temperatures of 1199 °C and achieving a thermal efficiency of 84.6% (based on LHV). Numerical predictions agreed with thermographic data to within 5% across the stabilized operational window. Under comparable process parameters, the alternative fuel reduced cycle time and operational costs compared with diesel and natural gas whilst maintaining stable combustion. Methodological clarifications encompass a consolidated, dimensionally consistent set of equations, a QoI-based mesh-independence study, and a concise summary of the experimental configuration to enhance reproducibility. Full article