Search Results (1,655)

The aim of this study was to investigate the molecular interactions of heparin, diclofenac, and their supramolecular complexes with cyclooxygenase enzymes (COX-1 and COX-2) using computational docking techniques. Diclofenac is a widely used nonsteroidal anti-inflammatory drug (NSAID) that inhibits COX isoforms, whereas heparin is a polyanionic glycosaminoglycan with established anticoagulant and emerging anti-inflammatory properties. Supramolecular association between these agents may modulate their physicochemical behavior and target engagement. Molecular modeling, dual-drug docking, and molecular dynamics (MD) simulations were employed to characterize the interactions of heparin, diclofenac, and pre-formed heparin–diclofenac complexes with COX-1 and COX-2. Geometry optimization and lipophilicity (logP) estimates were obtained using HyperChem, while protein–ligand docking was performed in HEX using crystallographic COX structures from the Protein Data Bank. Docking poses were analyzed in Chimera, and selected complexes were refined through short MD simulations. Pre-formed heparin–diclofenac assemblies exhibited markedly enhanced docking scores toward both COX isoforms compared with single ligands. Binding orientation strongly influenced affinity: for COX-1, the heparin–diclofenac configuration yielded the most favorable interaction, whereas for COX-2 the diclofenac–heparin configuration was preferred. Both assemblies adopted binding modes distinct from free diclofenac, suggesting cooperative electrostatic and hydrophobic contacts at the enzyme surface. Supramolecular complexation also altered calculated logP values relative to the individual compounds. MD simulations supported the relative stability of the top-ranked complex–COX assemblies. These findings indicate that heparin–diclofenac assemblies may enhance and reorganize predicted COX interactions in a configuration-dependent manner and illustrate the utility of dual-drug docking for modeling potential synergistic effects. Such insights may inform the design of localized or topical formulations, potentially incorporating non-anticoagulant heparin derivatives, to achieve effective COX inhibition with reduced systemic exposure. However, the results rely on simplified heparin fragments, legacy docking tools, and short MD simulations, and should therefore be interpreted qualitatively. Experimental studies will be essential to confirm whether such supramolecular assemblies form under physiological conditions and whether they influence COX inhibition in vivo. Full article

In this study, yak dung was used as a precursor to prepare biochar (KYBC600) via high-temperature pyrolysis and KOH modification for the adsorption of tetracycline hydrochloride (TCH) from aqueous solution. Compared with commonly used biomass feedstocks such as straw and fruit shells, the resource-oriented utilization of yak dung holds dual significance: it contributes to regional environmental management and enables high-value conversion of waste, underscoring its distinct regional relevance and potential for synergistic environmental governance. The physicochemical properties of KYBC600 were characterized using BET surface area analysis, FTIR, XRD, and SEM. Adsorption behavior and mechanisms were systematically investigated through kinetic, isotherm, and thermodynamic studies, supplemented by response surface methodology (RSM). The results demonstrated that the adsorption of TCH onto KYBC600 followed pseudo-second-order kinetics and the Langmuir model, with a maximum adsorption capacity of 54.10 mg·g⁻¹. Multiple synergistic mechanisms governed the adsorption process, including pore filling, π–π stacking, electrostatic interactions, hydrogen bonding, and complexation with Ca²⁺, with chemical adsorption playing a dominant role. KYBC600 demonstrated excellent adsorption performance and regeneration capability across a wide pH range and in various real water matrices. This study provides novel perspectives on the resource utilization of livestock waste in plateau regions and provides a technical reference for treating low-concentration TCH-containing wastewater. Full article

Biopolymeric films based on chitosan and starch offer an ecological alternative for food protection. Nevertheless, their practical application is often limited by their low mechanical properties and high solubility in aqueous solutions, due to weak interactions between the chains of the biopolymers. One approach to resolve this problem is to obtain biopolymeric films based on (bio)polyelectrolyte complex ((bio)PEC). These films exhibit stronger electrostatic interactions and homogeneous biopolymeric structure. In this study, films based on (bio)PEC were obtained by the casting method, using chitosan and carboxymethyl cassava starch with different degrees of substitution with a biopolymer concentration of 2.5 wt.% at pH = 6. The obtained films were analyzed using the optical and scanning microscopy, color method, ATR-FTIR spectroscopy, thermogravimetry, mechanical analysis under tension, solubility in water, simulated gastric fluid (SGF), and phosphate-buffered saline (PBS) solutions, and contact angle of water. The results demonstrated that the tensile strength and Young’s modulus of films based on (bio)PEC increased by 2–4 times, and the elongation at break by 20% compared to films based on a mixture chitosan and starch. This is due to the increase in the attraction between oppositely charged polyelectrolytes in (bio)PEC films. Additionally, the solubility of (bio)PEC films was reduced by ~40%, 35% and 70% in water, SGF and PBS solutions, respectively, when the carboxymethyl starch with highest degree of substitution was used, and z was near to 1. Full article

Rare-earth oxide (REO) nanoparticles (NPs)—such as cerium (CeO₂), samarium (Sm₂O₃), neodymium (Nd₂O₃), terbium (Tb₄O₇), and praseodymium (Pr₂O₃)—have demonstrated strong antimicrobial activity against multidrug-resistant bacteria. Their effectiveness is attributed to unique physicochemical properties, including oxygen vacancies and redox cycling, which facilitate the generation of reactive oxygen species (ROS) that damage microbial membranes and biomolecules. Additionally, electrostatic interactions with microbial surfaces and sustained ion release contribute to membrane disruption and long-term antimicrobial effects. REOs also inhibit bacterial enzymes, DNA, and protein synthesis, providing broad-spectrum activity against Gram-positive, Gram-negative, and fungal pathogens. However, dose-dependent cytotoxicity to mammalian cells—primarily due to excessive ROS generation—and nanoparticle aggregation in biological media remain challenges. Surface functionalization with polymers, peptides, or metal dopants (e.g., Ag, Zn, and Cu) can mitigate cytotoxicity and enhance selectivity. Scalable and sustainable synthesis remains a challenge due to high synthesis costs and scalability issues in industrial production. Green and biogenic routes using plant or microbial extracts can produce REOs at lower cost and with improved safety. Advanced continuous flow and microwave-assisted synthesis offer improved particle uniformity and production yields. Biomedical applications include antimicrobial coatings, wound dressings, and hybrid nanozyme systems for oxidative disinfection. However, comprehensive and intensive toxicological evaluations, along with regulatory frameworks, are required before clinical deployment. Full article

During sulfite delignification of wood, sulfo derivatives of lignin—lignosulfonates (LS)—are formed as a byproduct. Due to their amphiphilic nature, LS are used as plasticizers, dispersants, and stabilizers. The functions and performance characteristics of this surface-active polyelectrolyte are determined by its behavior in aqueous solution, at surfaces and interfaces, which, in turn, is determined by its chemical composition. This study investigated the effect of LS with various molecular weight compositions (M_w 9–50 kDa) on the behavior and aggregation stability of aqueous dispersions of elemental sulfur (S⁰) under conditions simulating hydrothermal leaching of sulfide ores. Using conductometry, potentiometry, tensiometry, and viscometry, a detailed study of the physicochemical properties of aqueous LS solutions (C_LS 0.02–1.28 g/dm³) obtained from a few sources (Krasnokamsk, Solikamsk, and Norwegian Pulp and Paper Mills) was conducted. The composition, molecular weight, and concentration of LS were found to significantly affect their specific electrical conductivity, pH, intrinsic viscosity, and surface activity. LS introduction during the formation of sulfur sols is shown to promote their stabilization through electrostatic and steric mechanisms. Optimum dispersion stability (293 K, pH 4.5–5.5) was observed at moderate LS concentrations (0.02–0.32 g/dm³), when a stable adsorption layer forms on the surface of sulfur particles. High-molecular-weight LS samples provided more effective spatial stabilization of sulfur particles. It has been established that increasing temperature (293–333 K) and changing pH (1–7) significantly affect the aggregative stability of systems; specifically, the sol stability decreases with increasing temperature, and the stabilizing effect of different LS types reverses upon changing pH. The obtained results highlight the potential of using naturally occurring polymeric dispersants to control the aggregation stability of sulfur-containing heterophase systems and can be applied to the design of stable colloidal systems in chemical engineering and hydrometallurgy. Full article

The interaction of an ultra-short, high-power laser pulse with a solid target, in the so-called Target Normal Sheath Acceleration (TNSA) configuration, produces particles in the MeV range. Fast electrons can escape from the target after the interaction, inducing electrostatic fields on the order of TV/m close to the target surface. These fields accelerate MeV protons and heavy ions at the rear of the target, allowing them to escape. The complete process is difficult to probe, as it occurs on the sub-ps timescale. At the INFN-LNF SPARC_LAB test facility, single-shot diagnostics such as the Electro-Optic Sampling (EOS) are being developed and tested for time-resolved direct measurements of the produced electrons and associated longitudinal electric fields. Electrons are the core of the process, and their properties determine the following production of positive charge particles and electromagnetic radiation. Different target geometries and materials are being investigated to analyze the enhancement of fast electron emission and the correlation with positive charge production. Simultaneous observations of electron and proton beams have been performed using two diagnostic lines, the EOS for electrons and a time-of-flight (TOF) detector for protons. This work provides an overview of the previous experiments performed at SPARC_LAB dedicated to the TNSA characterization. Full article

This study investigates the anti-cut properties of a composite based on basalt fabrics with varied structural characteristics, including weave and thread density, enhanced with reduced graphene oxide (rGO). The primary aim is to evaluate the potential of integrating rGO into a basalt matrix to improve its resistance to cutting and mechanical damage. The results indicate that adding rGO significantly increases the cutting resistance of the composite. Molecular simulations demonstrate that the composite, which combines a cross-linked LG 700 resin, rGO, and basalt, is one of the most thermodynamically stable configurations due to strong electrostatic interactions between its components. These interactions and the formation of physical bonds at the interfaces stiffen the material, while also allowing for a unique crack-toughening effect. This resilience, which enables the reformation of physical interactions after stress, directly contributes to the composite’s enhanced resistance to catastrophic failure and its observed performance in cutting tests. These findings suggest that basalt–resin with rGO composites hold great potential for applications requiring high mechanical strength and durability, such as protective clothing (e.g., gloves) and anti-vandalism materials. The study concludes that the developed composite represents a promising advancement for materials exposed to cutting forces. Full article

Bioactive compounds are widely recognized for their ability to enhance health and prevent diseases due to their various biological activities. However, these compounds are very sensitive to environmental factors, which can reduce their solubility, bioavailability, permeability, and stability, necessitating carriers to protect and ensure targeted delivery. To develop an effective delivery system, it is essential to assess the key factors that influence the release behaviour of bioactive compounds. Therefore, the primary aim of this study is to evaluate how the conditions of the release media, the attributes of hydrogels, and the characteristics of the entrapped bioactive compounds regulate the release kinetics of these compounds. Prior to create suitable carriers, it is essential to comprehend the mechanisms of digestion and absorption of these compounds. Consequently, absorption and the factors influencing stability and bioavailability of bioactives were reviewed first. The conditions of release media, especially the pH, ionic characteristics, temperature, and the nature of solvent served as a critical determinant in the release of bioactive substances by affecting the functional groups, electrostatic interactions between carrier and entrapped bioactive compound, dissociation and conformational changes in polymers. The properties of delivery systems can be controlled using polymers, crosslinkers, plasticizers, and specific environmental factors. The application of dual crosslinkers or a combination of physical and chemical crosslinkers enhanced the efficiency of the crosslinking process, subsequently improving the overall release profile of bioactive compounds from the matrices. Therefore, this review explored several options for enhancing the delivery system. Full article

Sodium alginate (SA) is widely used as an edible coating for fruit preservation, but its weak water barrier and antibacterial properties limit broader application. In this study, quaternary ammonium lignin–cinnamaldehyde (QKC) composite particles were incorporated into SA as multifunctional fillers to construct antibacterial coatings. Electrostatic and hydrogen-bonding interactions between cationic QKC and anionic SA yielded a uniform, stable network with improved hydrophobicity and UV-shielding capacity. At 5 wt% QKC loading (SA5), the tensile strength increased from 11.53 to 24.42 MPa (111.8% higher than SA0), while water vapor permeability decreased by 35.4%. SA coatings also exhibited strong antioxidant activity, and the ABTS radical scavenging rate increased to 70.22% at 7 wt% QKC, with SA5 offering a favorable balance between antioxidant, barrier, and mechanical properties. SA5 showed pronounced antibacterial efficacy, giving inhibition rates of 96% against Staphylococcus aureus and 65% against Escherichia coli. Coating trials on persimmons and tangerines demonstrated that SA5 reduced weight loss, delayed firmness decline, and mitigated decay during storage. In addition, calcium-crosslinked SA/QKC hydrogel beads markedly delayed visible mold growth on blueberries. These results indicate that QKC-reinforced SA coatings provide a promising strategy for enhancing the postharvest quality and shelf life of fresh fruit. Full article

Protein and nucleic acid play central roles in biology and pharmaceuticals. Both share a similar architecture made of a backbone and side chains. Protein has a peptide backbone and various side chains, whereas nucleic acid has a phosphate backbone and aromatic side chains. However, they are significantly different in the chemical properties of the backbone and side chains. The protein backbone is uncharged, while nucleic acid backbone is negatively charged. The protein side chains comprise widely different chemical properties. On the other hand, the nucleic acid side chains comprise a uniform chemical property of aromatic bases. Such differences lead to fundamentally different folding, molecular interactions and co-solvent interactions, which are the focus of this review. In regular protein secondary structures, the peptide groups form polar hydrogen bonds, making the interior hydrophilic. The side chains of different chemical properties are exposed on the outside of the protein secondary structures and participate in molecular and co-solvent interactions. On the other hand, hydrophobic/aromatic nucleobase side chains are located inside the typical double helix or quadruplex structures. The charged phosphate groups of the nucleic acid backbone are located outside, participating in electrostatic interactions. The nucleobases are also involved in molecular interactions, when exposed in breaks, hairpins, kinks and loops. These structural differences between protein and nucleic acid confer different interactions with commonly used co-solvents, such as denaturants, organic solvents and polymers. Full article

Hydrogels based on gelatin–chitosan mixtures have great potential for practical application in the development of new materials in food technology and biomedicine. This study examines the effect of chitosan on the gelling properties, rheological, and structural characteristics of fish gelatin type A hydrogels in the acidic pH range of 3.2–3.9. It was shown that an increase in the chitosan-to-gelatin mass ratio up to 0.15 resulted in a growth in the hydrogel thermal stability and an increase in the elastic modulus, hardness, and yield stress. The structural strength of the fish gelatin–chitosan hydrogel increased due to the strengthening of the binding zones in the fish gelatin gel network in the presence of chitosan. According to scanning electron microscopy, the supramolecular microstructure of the gels demonstrated a significant compaction upon the addition of chitosan to fish gelatin. UV and IR spectroscopy data, as well as changes in zeta potential, showed the formation of supramolecular complexes of fish gelatin with chitosan as a result of hydrophobic interactions between biomacromolecules and the establishment of hydrogen bonds; in this case, electrostatic interactions between macromolecules of fish gelatin and chitosan are practically absent in the acidic pH region. The ability to form supramolecular complexes of different compositions at different mass ratios of polysaccharide-to-fish gelatin makes it possible to obtain hydrogels with high gelling properties, strength, elasticity, and thermal stability comparable to hydrogels of mammalian gelatin. Full article

Given the growing interest in contaminant detection, research has addressed the functionalization behavior of graphene quantum dots (GQDs) with thiol (-SH) and amino (-NH₂) groups to optimize and improve the selective detection of heavy metals in wastewater. Implementing Density Functional Theory (DFT), the interactions between the functionalized GQDs and hydrated metals such as Cr, Cd, and Pb were simulated. The results showed that GQDs with thiol groups exhibited a high affinity for metals such as Pb and Cd, with an energy gap (Eg) of 0.02175 eV in the interaction with Pb, showing optimized reactivity. On the other hand, amino-modified GQDs presented a higher Eg, indicating a lower reactivity and efficacy in contaminant identification. Furthermore, this study evaluated electronic properties such as the energy gap and total dipole moment (TDM), resulting in the -SH-functionalized GQDs showing a higher TDM, which presented a greater interaction capacity with these metals. Likewise, the electrostatic potential maps (MEPs) provided information on the charge distribution when adsorbing metals, an important parameter to understand electronic interactions. These results showed that the modification of GQDs improved the detection of heavy metals, although limitations in the DFT method used are recognized and the need for experimental studies is suggested to validate the results and investigate other functional modifications. Full article

Tailoring the spin crossover (SCO) effect in molecular materials remains a fundamental challenge, driven by the need to control critical parameters, such as the spin transition temperature (T₁/₂), hysteresis width, cooperativity, and switching kinetics for applications in sensing, memory, and actuation devices. SCO behavior is highly sensitive to small changes in the structure or crystal structure of the surrounding environment. In this context, achieving predictable and reproducible control remains elusive. Embedding SCO complexes into polymer matrices offers a more versatile and processable approach, but understanding how matrix–guest interactions affect spin-state behavior is still limited. In this study, we investigate a polymer-mediated strategy to tune SCO properties by incorporating the well-characterized Fe(II) complex [Fe(1,10-phenanthroline)₂(NCS)₂] into three polymers with distinct structural features: polylactic acid (PLA), polystyrene (PS), and polysulfone (PSF). In terms of potential electrostatic interaction between the complex and the polymeric matrixes, the polymers offer distinct features. Either there does not seem to be any specific interaction (PLA case) or, rather, there is π-π stacking between the aromatic rings of the SCO complex, and the corresponding ones present either in the backbone or in the side chain of the polymer (PSF and PS, respectively). The latter can potentially influence spin-state energetics and dynamics. Importantly, we also reveal and quantify the migration behavior of SCO particles within different polymer matrices, an aspect that has not been previously examined in SCO–polymer systems. Using magnetic susceptibility, spectroscopic, diffraction, and migration studies, we show that the polymer environment, PLA as well, actively modulates the SCO response. PSF yields lower T₁/₂, slower switching kinetics, and enhanced retention of the complex, indicative of strong matrix confinement and interaction. In contrast, PLA and PS composites exhibit sharper transitions and higher migration, suggesting weaker interactions and greater mobility. In addition, the semi-crystalline nature of PLA seems to induce the extension of the hysteresis width. These results highlight both the challenge and the opportunity in SCO polymer composites to tune SCO behavior, offering a scalable route toward functional hybrid materials for thermal sensing and responsive devices. Full article

In this work, nickel oxide nanoparticles (NiO NPs) were synthesized sonochemically in the ionic liquid 1,2-(propanediol)-3-methylimidazolium hydrogen sulfate ([PDOHMIM⁺][HSO₄⁻]) at different loadings (8 wt.%, 15 wt.%, and 30 wt.%), and subsequently coated with polyethylene glycol (PEG). Structural characterization (XRD, FTIR, TEM, TGA) confirmed a cubic NiO spinel phase with an average crystallite size of ~8 nm, which increased to 20–28 nm after PEG coating. Electrical measurements (100 Hz–1 MHz) showed that AC conductivity (σAC) increased with both frequency and NiO content, whereas the dielectric constant (ε′) and loss tangent (tan δ) decreased with frequency. DFT calculations (B3LYP/6–311+G(2d,p)) on the [PDOHMIM⁺][HSO₄⁻] ion pair showed that there were strong hydrogen bonds, an uneven charge distribution, and stable electrostatic interactions that help keep NiO NPs stable and spread them evenly in the ionic liquid. In general, both experimental and theoretical studies show that PEG-coated [NiO NPs + IL] nanostructures exhibit improved dielectric stability, enhanced interfacial polarization, and tunable electronic properties. Full article

The cell-penetrating peptide Pep-1 interacts with lipid membranes through combined electrostatic and hydrophobic forces, yet the structural details of its membrane remodeling activity remain unclear. Using atomic force microscopy (AFM), we examined how Pep-1 perturbs supported lipid bilayers of varying composition and geometry. In zwitterionic POPC bilayer patches, Pep-1 preferentially targeted patch boundaries, where lipid packing is less constrained, leading to edge erosion and detergent-like disintegration. Incorporation of anionic POPS enhanced peptide binding and localized disruption, giving rise to elevated annular rims, holes, and peptide–lipid aggregates. In cholesterol-containing POPC bilayer patches, Pep-1 induced extensive surface reorganization marked by protruded, ridge-like features, consistent with lipid redistribution and curvature generation. In continuous POPC/POPS bilayers lacking free edges, Pep-1 formed discrete, flower-like protrusions that coalesced into an interconnected network of thickened peptide-rich domains. These findings reveal composition-dependent remodeling pathways in which Pep-1 destabilizes, reorganizes, or curves membranes according to their mechanical and electrostatic properties, providing new insight into peptide–membrane interactions relevant to cell-penetrating peptide translocation. Full article