Search Results (7,265)

This study investigated the interaction between cannabidiol (CBD) derivatives and the GPR55 receptor using a bioinformatics-driven molecular docking approach. GPR55, implicated in central nervous system (CNS) pathologies, represents a promising target for novel therapeutics. Drug-likeness evaluation via SwissADME confirmed that all selected derivatives complied with Lipinski′s Rule of Five, exhibiting favorable physicochemical properties with molecular weights below 500 Da and acceptable logP values. Molecular docking simulations, performed using AutoDock Vina through PyRx, revealed strong binding affinities, with docking scores ranging from −9.2 to −7.2 kcal/mol, indicating thermodynamically feasible interactions. Visualization and interaction analysis identified a conserved binding pocket involving key residues, including TYR101, PHE102, TYR106, ILE156, PHE169, MET172, TRP177, PRO184, LEU185, LEU270 and MET274. Ligand clustering in this region further supports the presence of a structurally defined binding site. Molecular dynamics simulations of GPR55 in complex with the three top-scoring ligands (3″-HOCBD, THC, and CBL) revealed that all ligands remained stably bound within the cavity over 100 ns, with ligand-specific rearrangements. Predicted oral bioavailability was moderate (0.55), consistent with the need for optimized formulations to enhance systemic absorption. These findings suggest that CBD derivatives may act as potential modulators of GPR55, offering a basis for the development of novel CNS-targeted therapeutics. Full article

Selenium nanoparticles (SeNPs) show great potential for sustainable agriculture, but their green synthesis and practical application still need further optimization. This study established a green synthesis method for SeNPs using lyophilized rose (Rosa rugosa Thunb.) powder as both a reducing and stabilizing agent to reduce sodium selenite (Na₂SeO₃), key parameters, including template concentration, Na₂SeO₃/VC ratio, and reaction temperature were systematically optimized. This process yielded stable, spherical SeNPs with optimal properties, exhibiting a diameter of 90 nm and a zeta potential of −35 mV. Structural characterization confirmed that selenium forms chelation complexes through carboxyl and hydroxyl oxygen-binding sites. The SeNPs exhibited exceptional stability (retained 426 days at 25 °C) and pH tolerance (pH 4–10), though divalent cations (Ca²⁺) triggered aggregation. In agricultural application tests, 5 mg/L SeNPs increased tomato plant biomass by 84% and antioxidant capacity by 152% compared to controls, and the biosynthesis pathways of salicylic acid and jasmonic acid were upregulated. Moreover, the SeNPs exhibited strong concentration-dependent antifungal activity against several major pathogens. Among these pathogens, tomato gray mold (Botrytis cinerea) was the most sensitive, as evidenced by its low EC₅₀ (4.86 mg/L) and sustained high inhibition rates, which remained substantial even at 1 mg/L and reached 94% at 10 mg/L. These findings highlight SeNPs as a friendly alternative for minimizing agrochemical use in sustainable agriculture. Full article

The development of effective materials for uranium extraction from seawater is vital for advancing sustainable energy solutions. However, the efficient recovery of uranium from seawater presents significant challenges due to its extremely low concentration, the presence of competing ions, and the complex marine environment. To address these issues, various materials such as inorganic and organic sorbents, chelating resins, nanostructured sorbents, and composite materials have been explored. More recently, the functionalization of carbon-based materials for enhanced adsorption properties has attracted much interest because of their high specific surface area, excellent chemical and thermal stability, and tunable porosity. These materials include activated carbon, graphene oxide, biochar, carbon cloths, carbon nanotubes, and carbon aerogels. The enhancement of carbonaceous materials is typically achieved through surface functionalization with chelating groups and the synthesis of composite materials that integrate other high-performance sorbents. This review aims to summarize the work of these functionalized carbon materials, focusing on their adsorption capacity, selectivity, and durability for uranium adsorption. This is followed by a discussion on the binding mechanisms of uranium with major chelating functional groups grafted on carbonaceous sorbents. Finally, an outlook for future research is suggested. We hope that this review will be helpful to researchers engaged in related studies. Full article

This study aimed to minimize the amount of gelator used in oleogel preparation and enhance the valorization of rubber seeds. Cellulose extracted from rubber seed shells was modified via high-pressure microfluidization (HPM), which significantly enhanced its specific surface area from 0.92 m²/g (CL) to 6.47 m²/g (MCL), along with markedly improved water-holding capacity (WHC increased from 4.92 to 29.37 g/g) and swelling capacity (SC increased from 0.65 to 3.38 mL/g). The modified cellulose (MCL) served as the gelator, while rubber seed oil bodies (OBs), isolated through sucrose-assisted extraction, functioned as the oil phase. A series of OB emulsions containing 0% to 0.75% MCL were prepared and subsequently converted into oleogels by freeze-drying and shearing. Oleogels containing ≥0.45% MCL exhibited excellent oil binding capacity (OBC > 98.6%) and strong gel strength (storage modulus G′ > 10⁵ Pa). Texture profile analysis further confirmed significant improvements in the textural properties of the oleogels with increasing MCL content. These findings demonstrate that MCL, combined with rubber seed OBs, enables the development of high-performance oleogels with minimal gelator requirements. This approach not only reduces gelator usage but also provides a novel strategy for the upcycling of rubber seed shells, offering valuable insights for the design of nutrient-rich functional oleogels. Full article

Background/Objectives: This study aimed to synthesize a novel, high-molecular-weight acyclic heterocyclic compound, compound 5, via a one-pot reaction between Trichloroisocyanuric acid (TCCA) and ethanolamine, and evaluate its anticancer, antioxidant, and antifungal activities. Methods: Its complex tetrameric structure, assembled through N-N linkages, was unequivocally confirmed by a full suite of spectroscopic techniques including IR, ¹H & ¹³C NMR, ²D-NMR, and high-resolution mass spectrometry (LC/Q-TOF/MS). The MTT assay was used to assess the anticancer activity of compound 5 against four different human cancer cell lines. Results: The findings indicate that human colon (HT29) and ovarian (OVCAR3) cancer cells were sensitive to the treatment, whereas brain (glioblastoma) (T98G) cancer cells were resistant. The most pronounced cytotoxic effect was observed in pancreatic (MiaPaCa2) cancer cells. Notably, compound 5 exhibited potent antifungal properties, achieving 100% inhibition of the pathogenic water mould Saprolegnia parasitica zoospores at 100 µM after 10 min. Molecular docking studies corroborated the biological data, revealing a high binding affinity for key cancer and fungal targets (Thymidylate Synthase and CYP51), providing a strong mechanistic basis for its observed activities. Conclusions: These findings establish compound 5 as a promising dual-action agent with significant potential as both a targeted anticancer lead and an eco-friendly antifungal for applications in aquaculture. Full article

Finding an optimal solution of the min-max programming problem with addition-overlap function constraints has been studied in the literature. Since the definition of overlap functions is very general and has no explicit formulations, a bisection method was proposed to yield a uniform-optimal solution for such optimization problems with a general overlap function involved in its constraint part. The uniform-optimal solution could be improved if the system manager wants extra properties such as also yielding lower cost performance. The minimal-optimal solution is proposed other than the uniform-optimal solution to answer manager’s call. In this paper, we propose an iterative method to yield at least one minimal-optimal solution. Our method starts from the uniform-optimal solution and systematically reduces the values of some non-binding variables while preserving the feasibility and optimality. To rigorously establish our method, we specify explicitly a nontrivial “min-shifted” overlap function in place of the general overlap function of the min-max programming problem. The proof of finding a minimal-optimal solution of our algorithm is given. By shifting the searching sequence of decision variables, our algorithm may find other minimal-optimal solutions which provide more flexibility for the system manager to choose. Numerical examples are provided to illustrate the procedures of the algorithm. Full article

Corbicula fluminea protein (CFP) and cyanidin-3-O-glucoside (C3G) are natural nutrient fortifiers. During consumption or processing, they may interact with each other, inducing alternations in their structural and functional properties. However, nothing was known about the mechanism of their interaction and their synergistic antioxidant effect. In this research, C3G was physically mixed with CFP to simulate practical scenarios. The impact of the presence of C3G on the multispectral characteristics, antioxidant activity, and particle properties of CFP was examined and compared to chemically fabricated C3G-CFP covalent conjugates. The results indicate that C3G tended to spontaneously bind to CFP and formed compact non-covalent complex, with hydrophobic forces predominantly governing the interaction. This binding resulted in the statically quenched intrinsic fluorescence of CFP, accompanied by a dynamic model. Moreover, C3G preferentially induced Trp residue in CFP exposed to a more polar microenvironment, yet it exerted nearly no effects on CFP when analyzed using ultraviolet–visible (UV-Vis) spectroscopy and synchronous fluorescence spectroscopy (SFS). Additionally, although the formed non-covalent complex demonstrated strengthened antioxidant capacity, C3G displayed an antagonistic effect with CFP, whereas lower C3G concentrations led to synergistic effects in covalent conjugates. These findings provide new insights into the effective application of C3G and CFP as nutritional antioxidants. Full article

Metallocarboxypeptidase (MCP) is a crucial protein enzyme involved in food digestion and absorption in animals, which has a potential influence on the differentiation of the trophic niche. Considering that stomatopods have raptorial appendage-specific trophic niches, the present study screened and compared the MCP M14 gene family of three stomatopods (Lysiosquillina maculata, Odontodactylus scyllarus, and Oratosquilla oratoria) with different raptorial appendage morphologies based on full-length transcriptome information. There are 13 and 17 MCP M14 gene family members identified in L. maculata and O. scyllarus, respectively, which are classified as M14A, M14B, and M14D subfamilies. However, 15 MCP M14 family members have been identified in O. oratoria, all belonging to the M14A subfamily. The physicochemical properties, phylogenetic relationships, conserved motifs, and secondary and tertiary structures of the MCP M14 amino acid sequences were also analyzed in the present study. The results revealed that each amino acid sequence had unique physicochemical properties. Ten conserved motifs were further characterized across the MCP M14 amino acid sequences, and the type and number of motifs from the same subfamily remained highly conserved. Meanwhile, we found that most of the MCP M14 gene family members have critical residues (including Zn²⁺ binding sites [His69, Glu72, and His196], substrate-binding residues [Arg124, Arg127, and Arg145], and disulfide bond-forming residues [Cys138 and Cys161]) involved in disulfide bond formation and enzyme activity stabilization. Furthermore, the random coil is the predominant structural feature of the MCP M14 amino acid sequence. In conclusion, these results are undoubtedly valuable for exploring the evolution and regulation mechanisms of the trophic niche in stomatopods. Full article

Background/Objectives: The search for new bioactive molecules increasingly extends beyond conventional medicinal plants, highlighting the importance of exploring alternative botanical sources. Parasitic plants represent a promising but underexploited reservoir of pharmacologically relevant compounds. Cuscuta australis (CA), a parasitic species with a history of traditional use, remains poorly characterized. This study aimed to investigate its phytochemical composition and evaluate its antioxidant, anti-inflammatory, and hepatoprotective properties. Methods: The phytochemical profile of CA extract was characterized by LC-MS. Antioxidant capacity was assessed using DPPH and ABTS assays. In vivo hepatoprotection was evaluated in male rats subjected to CCl₄-induced hepatotoxicity and treated orally with CA (30 or 60 mg/kg body weight). Biochemical, lipid, oxidative stress, and histological parameters were determined. Molecular docking was conducted to predict the binding of major identified compounds against selected protein targets. Results: CA significantly and dose-dependently improved biochemical and histological markers. At 60 mg/kg, ALT, AST, ALP, and bilirubin were reduced by 32%, 33%, 63%, and 51%, respectively. Lipid metabolism was improved by decreased TC, TG, and LDL-C with increased HDL-C. Antioxidant defense was enhanced through elevated CAT, SOD, and GPx activities, accompanied by reduced MDA levels. TNF-α and IL-6 decreased by 48% and 53%, respectively. Histopathology confirmed hepatoprotection and reduced fibrosis. Docking studies revealed strong binding affinities (−7.07 to −19.20 kcal/mol) for several metabolites, notably quercetin glucoside, diosmetin glucoside, caffeic acid glucoside, feruloylquinic acid, and isorhamnetin glucoside, against CYP450, IL-2, TNF-α, and IL-6. Conclusions: These findings demonstrate that C. australis is a promising source of bioactive compounds with hepatoprotective, antioxidant, antihyperlipidemic, and anti-inflammatory effects, supporting its potential as a natural therapeutic agent. Full article

Foot-and-mouth disease (FMD) is a highly contagious viral infection affecting livestock. Although inactivated vaccines are commonly used, their effectiveness is limited by an immunity gap. Therefore, complementary antiviral strategies are required for effective control and prevention. Lignans, plant-derived compounds, have shown promising antiviral properties, yet their potential against foot-and-mouth disease virus (FMDV) remains underexplored. This study employed virtual screening to identify lignan compounds targeting viral RNA-dependent RNA polymerase (3D^pol). Six lignan compounds were selected for cytotoxicity and antiviral activity evaluation including pre-viral entry, post-viral entry, and protective effect assays. Antiviral activity assay showed that (-)-asarinin and sesamin exhibit potent inhibition effects in the post-viral entry with EC50 of 15.11 μM and 52.98 μM, respectively, using immunoperoxidase monolayer assay. Both compounds exhibited dose-dependent reduction in viral replication with significant suppression of negative-strand RNA production. Lignans’ ability to target FMDV 3D^pol was further confirmed using a cell-based FMDV minigenome assay. Among the tested lignans, (-)-asarinin demonstrated remarkable inhibition of GFP expression (IC50 value at 10.37 μM), while sesamin required a higher concentration for similar effects. In silico prediction revealed that these lignans preferentially bind to FMDV 3D^pol active site. These findings are the first to establish (-)-asarinin and sesamin as promising antiviral candidates against FMDV. Full article

Bacteria employ transcriptional regulators, such as those belonging to the Xenobiotic Response Element (XRE) family, to regulate metabolic processes. These regulators often exhibit autoregulatory properties and function as dimers to recognize palindromic DNA motifs. However, the binding motifs of the XRE family transcriptional regulators in bacteria have not yet been well characterized on a large scale. To identify potential XRE transcriptional regulator recognition motifs efficiently, we developed a computational approach combining structural alignment, sequence scanning, and motif clustering. We first identified the potential motifs of XRE regulators using computational methods. Using the helix–turn–helix (HTH) domain of XRE family regulators as a template, we collected 27,732 proteins containing the domain from bacterial databases. By extracting upstream sequences of these proteins and employing bioinformatics tools like MEME and motifStack to search potential motifs, 5622 motifs were identified and subsequently clustered into 223 clusters. These clusters can be classified into 7 main types based on the base conservation patterns observed in motifs. Interaction models between representative proteins and their corresponding motifs were predicted using AlphaFold. Subsequently, we conducted experimental validation via electrophoretic mobility shift assays (EMSAs) and confirmed the feasibility of our approach, as nine out of ten tested interactions showed clear protein–DNA binding. However, due to limitations in experimental conditions, the remaining predicted motifs have not yet undergone experimental validation. Since conserved sequences and well-predicted structures cannot replace real-world scenarios, there are limitations to relying solely on computational predictions, and experimental validation remains necessary. In summary, our study establishes a reliable framework for identifying XRE family transcriptional regulator recognition motifs and provides valuable insights into bacterial regulation. Full article

Cadherin 17 (CDH17) is a cell adhesion glycoprotein essential for epithelial integrity. It is frequently overexpressed in various cancers, where it is associated with aggressive behaviour. While evidence indicates that CDH17 functions as an upstream regulator of Wnt/β-catenin signalling, findings are inconsistent across tumour types, limiting the assessment of CDH17 as a biomarker or therapeutic target for Wnt pathway in cancer. In this study, we systematically review and meta-analyse the relationship between CDH17 and Wnt/β-catenin signalling in human cancers and evaluate whether CDH17 modulation affects tumour behaviour through Wnt-related mechanisms. Our search of Medline, Web of Science and Scopus identified five studies examining CDH17 expression in the Wnt/β-catenin pathway in vitro and in vivo. All five studies identified CDH17 as a key driver of canonical Wnt signalling, directly influencing cancer progression in hepatocellular carcinoma (HCC), gastric cancer (GC), and colorectal cancer (CRC). Meta-analysis (MA) showed that CDH17 inhibition consistently reduced Wnt/β-catenin downstream T-cell factor/lymphoid enhancer-binding factor (TCF/LEF) transcriptional activity (MD = −1.32, 95% CI: −1.64 to −0.99, p < 0.00001). Narrative synthesis found that CDH17 suppression decreased total and nuclear β-catenin, phosphorylated glycogen synthase kinase-3 beta (GSK-3β), and cyclin D1 while increasing tumour suppressors, retinoblastoma (Rb) and p53/p21. These changes were associated with reduced proliferation, colony formation, migration, invasion and cell cycle arrest. In vivo, CDH17 suppression resulted in 80–95% tumour growth suppression (Mean Difference (MD) = −96.67, 95% CI: [−144.35, −48.98], p < 0.0001), with immunohistochemistry confirming cytoplasmic β-catenin sequestration and lower cyclin D1 levels. Collectively, these findings show CDH17 as a critical upstream effector sustaining Wnt/β-catenin signalling, cancer progression, tumour proliferation, stem cell properties, and metastasis, and support CDH17 inhibition as a promising therapeutic target across multiple cancer types. Full article

Chitosan-based hydrogels are used in the adsorption of pharmaceutical compounds from water. The adsorption process of diclofenac and naproxen on chitosan hydrogels cross-linked with glutaraldehyde has been studied theoretically and experimentally. According to the thermodynamic properties, the adsorption processes were spontaneous and endothermic, due to the negative values of Gibbs free energy, and the enthalpies of formation were positive. Furthermore, the different systems were studied by electrostatic potential maps, where the functional groups (amino and hydroxyl) represented the active sites of the hydrogel. The maximum adsorption capacity obtained for diclofenac and naproxen was 108.85 and 97.22 mg/g, respectively, at a temperature of 308.15 K. On the other hand, the adsorbent was characterized by FTIR (Fourier Transform Infrared Spectroscopy) and XRD (X-ray Diffraction) before and after the adsorption of the drugs to confirm the binding of the adsorbates on the surface of the material. Full article

Poly(3-thienylboronic acid) (PThBA) has recently been suggested as a conducting polymer with affinity for saccharides. In this study, thin films of this compound were deposited onto gold electrodes. The system obtained was studied as a possible chemical sensor. The measurements were performed by impedance spectroscopy using potassium ferro/ferricyanide as a redox mediator. The thickness of the polymer and the deposition of the adhesive sublayer were optimized to achieve a compromise between the blocking of defects in the polymer layer and the unnecessary increase in the internal resistance of this conductometric sensor. A comparative study of the influence of fructose, glucose, and sorbitol on transversal polymer resistance was conducted. The binding constants for these saccharides were extracted from the concentration dependencies of sensor conductance. Among them, sorbitol showed the highest affinity with a binding constant up to ~15,000 L·mol⁻¹, followed by fructose (~8700 L·mol⁻¹) and glucose (~4500 L·mol⁻¹). In order to exclude the contribution of the analyte tautomers on the obtained binding constants, measurements of ethylene glycol were also performed. The effects of pH and the redox state of PThBA on its affinity properties were studied, revealing higher affinities at alkaline pH and in oxidized state of the chemosensitive polymer. The developed system has the capacity to be applied in chemical sensors and virtual sensor arrays with electrical affinity control. Full article

Hydrogen energy is viewed as a promising green energy source because of its high energy density, abundant availability, and clean combustion results. Hydrogen storage is the critical link in a hydrogen economy. Using first-principles density functional theory calculations, this work explored the role of B and N in modulating the binding properties of transition metal-modified graphene. The hydrogen storage performance of Sc-, Ti-, and V-modified B-doped graphene was evaluated. Boron doping induces an electron-deficient state, enhancing interactions between transition metals and graphene. Sc, Ti, and V preferentially adsorbed at the carbon ring’s hollow site in B-doped graphene, with their binding energies being 1.87, 1.74, and 1.69 eV higher than those in pure graphene, respectively. These systems can stably adsorb up to 5, 4, and 4 H₂ molecules, with average adsorption energies of −0.528, −0.645, and −0.620 eV/H₂, respectively. The hydrogen adsorption mechanism was dominated by orbital interactions and polarization effects. Among the systems studied, Sc-modified B-doped graphene exhibited superior hydrogen storage characteristics, making it a promising candidate for reversible applications. Full article