This article comprehensively evaluates the energy, exergy, environmental, and economic performance of a hybrid system integrating a proton exchange membrane (PEM) electrolyzer with an organic Rankine cycle (ORC) driven by flat-plate solar collectors (FPSCs) (224.64 m2) under varying flow rates. Five flow rates were simulated in engineering equation solver (EES), yielding daily electricity outputs between 86.33 MJ and 91.52 MJ, equivalent to 2.676-2.837 GJ throughout July. Hydrogen production ranged from 414.35 to 439.30 g per day, resulting in 12.85-13.62 kg over the month. The highest hourly energy efficiencies varied from 23.82% to 21.71%, while the maximum exergetic efficiencies remained nearly constant at 6.70%-6.72%, indicating stable system behavior. The hybrid setup reduced CO2 emissions by 39.39-42.56 kg per day, totaling 1221.09-1984.31 kg in July. While the financial gain declined marginally as the flow rate increased from 10.90 USD to 10.15 USD per day, corresponding to 337.91-314.57 USD monthly, the system nevertheless indicated considerable operational and ecological advantages. The average monthly electricity generation across the evaluated flow rates was calculated as 1.974 GJ, corresponding to an average monthly revenue of 235.12 USD and an estimated annual revenue of 2,821 USD, with a simple payback period of 9.73 years.
Medicinal plants are widely used in traditional medicine, and Salvia species hold an important place in Turkish folk medicine. This study comprehensively evaluated the phytochemical composition, antioxidant potential, enzyme inhibitory activity, molecular docking, and CAVER tunnel properties of Salvia heldreichiana. HPLC analysis identified 4-hydroxybenzoic acid, rosmarinic acid, p-coumaric acid, and chrysin as the major bioactive constituents. The extract exhibited high total phenolic content and notable DPPH radical scavenging activity, indicating strong antioxidant potential. GC-MS analysis showed that the volatile fraction was mainly composed of 1,8-cineole, α-pinene, and p-cymene. The methanolic extract also displayed measurable inhibitory activity against acetylcholinesterase and tyrosinase, suggesting potential relevance for neuroprotective and dermatological applications. Molecular docking results demonstrated that rosmarinic acid and chrysin showed strong binding affinities toward the selected protein targets, including 1ACJ, 2Y9X, and 3NVY. In addition, CAVER analysis revealed continuous and structurally feasible tunnels connecting active sites with the protein surface, supporting the plausibility of ligand migration. Overall, the findings suggest that S. heldreichiana, owing to its rich phenolic profile and bioactive properties, may represent a promising natural source for supportive applications against oxidative stress-related and enzyme-associated disorders.
Lipase inhibition is a key strategy for controlling dietary fat absorption and managing obesity. In this study, lipase produced from Bacillus licheniformis LP-8 (GenBank accession number: PX970421), using waste frying oil, was used to evaluate the inhibitory potential of selected flavonoid compounds. In vitro inhibition assays revealed IC50 values ranging from 1.28 to 3.51 μM, with syringetin exhibiting the strongest inhibitory activity (IC50 = 1.28 ± 0.009 μM), surpassing the reference inhibitor, orlistat (IC50 = 2.13 ± 0.010 μM). Structure-activity relationship analysis indicated that electron-donating substituents, particularly methoxy and hydroxyl groups on the B-ring, play a crucial role in enhancing lipase inhibition. To further elucidate the interaction mechanisms, molecular docking and molecular dynamics (MD) simulations were performed. Induced Fit Docking results demonstrated favorable binding affinities for syringetin, diosmin, and isorhamnetin-3-O-rutinoside, with syringetin showing the most stable binding profile. Subsequent 250 ns MD simulations confirmed the structural stability of the lipase-syringetin complex through persistent hydrogen bonding and π-π interactions, indicating a well-oriented and stable binding mode. Overall, the combined experimental and computational findings highlight the potential of flavonoids, particularly syringetin, as promising natural lipase inhibitors for obesity-related applications.
Silver nanoparticles were synthesized using Acacia karroo aqueous leaves extract for the first time, as evidenced by a characteristic UV-Vis absorption peak at 424 nm. Spherical morphologies were observed using transmission electron microscopy (TEM) and scanning electron microscopy (SEM), with mean diameters determined to be 33 nm. XRD analysis validated the crystalline nature of the nanoparticles, with characteristic peaks at 2θ values of 38.19°, 44.34°, 46.21°, 64.35°, 77.54°, and 81.39° corresponding to the (111), (200), (211), (220), (311), and (222) planes of face-centered cubic silver. Synthesized AgNPs demonstrated moderate anti-Candida albicans and antibacterial properties against the tested strains. Overall, AgNPs-treated Staphylococcus aureus and Escherichia coli showed higher levels of cell leakage, protein content, and malondialdehyde concentrations than untreated cells. Molecular docking studies demonstrated strong interactions between silver and microbial proteins, with the highest binding affinity observed for protein 5NG5, followed by 5BNM and 3HUM.
All over the world, individuals are worried about the availability of safe drinking water and sanitation. According to the United Nations, there are billions of people who do not have access to clean drinking water. If not adequately treated, wastewater from industrial, domestic, and agricultural operations can harm water quality, human health, and aquatic ecosystems. Electrochemical wastewater treatment technologies are effective, selective, and disinfect in-situ because of their electrochemical nature. This study aimed to assess the usability and effectiveness of indirect-electrochemical oxidation (IEO) methods for distillery industrial wastewater (DIW) by measuring treatment efficiency and consumption of electrical energy (CEE). The impact of operational parameters, such as current (0.07-3.4 Amp), pH (3-11), chemical oxygen demand (COD) (500-2500 mg L-1), supporting electrolyte concentration (SEC) (2-10 g L-1), types of electrolyte (NaCl, KCl, Na2SO4, and Na2CO3), and electrode gap (2-4 cm), on the removal of % COD and CEE were investigated. The most effective electrolyte was found to be NaCl. The experiments with COD = 1000 mg L-1, SEC = 6 g L-1, stirring speed (SS) = 300 rpm, electrode gap (EG) = 2 cm, current = 0.27 Amp, and pH = 6 were established as the optimum level. For these conditions, it was observed that the COD removal was 85% and CEE was 19.38 kWhr kg COD-1, respectively. After a period of 6 h of operation, it has been observed that the IEO process offers a significant removal efficiency with respect to the parameters of operation for wastewater. The UV/Vis-spectrophotometer was employed to evaluate the color removal and oxidation of organic compounds. As a result of the experimental results, the IEO process appears to be a better technology for eliminating contaminants from wastewater while using required electrical energy.
The shape of hydrophobic units on the self-assembly of amphiphiles in pure water remains underexplored. In this work, three types of octaethylene glycol (OEG)-appended amphiphiles bearing propeller-shaped, twisted, and planar hydrophobic units were synthesized. They formed different types of assemblies, such as liquid droplets, nanosheets, and supramolecular oligomers, suggesting the importance of molecular shape in designing the self-assembly of amphiphiles in water.
A computational study was performed to elucidate the factors governing the reactivity of a cis-substituted cyclooctane dimesylate toward sodium azide. The calculated energy profile reveals a clear kinetic preference for formation of the monosubstituted intermediate, while the second SN2 substitution is associated with a significantly higher activation barrier. Activation Strain Model (ASM) analysis indicates that this increase arises primarily from a larger distortion energy and less favorable interaction energy. Consistent with these findings, Non-Covalent Interaction (NCI) analysis reveals diminished stabilizing interactions and enhanced steric repulsion in the higher-energy transition state. Further analysis of the cyclooctane conformations demonstrates that the two pathways differ in their torsional distortion patterns. The lower-energy transition state proceeds through a more preorganized geometry, whereas the higher-energy pathway requires additional conformational reorganization to achieve the reactive arrangement of the leaving group. Together, these results establish conformational preorganization as a key factor governing reactivity in this flexible ring system.
Oil-immersed electrical equipment, including power transformers and underground cables, generates fault-related decomposition gases such as C2H4, CO, and H2S under abnormal operating conditions. Prompt and accurate detection of these toxic gases is critical for safe operations and system reliability. In this study, the adsorption and sensing behavior of these gases on boron carbide (B16C16) and silicon carbide (Si16C16) nanocages were investigated using density functional theory (DFT) at the B3LYP-D3/6-31G(d, p) level. Results show that gas adsorption is more effective on the BC nanocage than on SiC. The highest negative adsorption energies were recorded for C2H4 and CO on BC, reaching -80.274 and -84.580 kcal, for the C2H4_C4_BC and CO_C6_BC systems, respectively. H2S adsorption on BC produced the lowest energy gaps of 1.867 and 1.914 eV in H2S_C6_BC and H2S_C4_BC, respectively, significantly enhancing electrical conductivity to 5.45 × 1012 S/m and 5.40 × 1012 S/m. BC-based systems consistently yielded positive sensing responses, while SiC-based systems showed mostly negative values. NCI and QTAIM analyses confirmed covalent and partially covalent interactions between the analytes and nanocages. These findings establish BC nanocages as superior candidates for detecting fault gases, offering theoretical guidance for next-generation sensors in power transformer diagnostics, renewable energy safety monitoring, and industrial hazard detection.
A convenient synthesis of two new thiophene-appended pyrazoles, 8a and 8b, from thiophene derivative 3 is reported. The structures of the synthesized compounds were confirmed by infrared, nuclear magnetic resonance, and mass spectroscopy analysis, while compound 8a was further confirmed by single-crystal X-ray diffraction and computational studies. The crystal structure of 8a revealed a nonplanar conformation stabilized by NH···O hydrogen bonding and a weak CH···O/N contacts. Hirshfeld surface analysis of 8a showed that H···H contacts dominate the packing, accounting for 52.8%. Density functional theory calculations showed a highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 3.999 eV, indicating a moderate electronic stability with charge transfer ability. The in vitro antitumor activity of the synthesized compounds was evaluated against liver (HepG2), breast (MCF-7), and colorectal (HCT-116) cancer cell lines, using the sulforhodamine B (SRB) assay. Compound 3 showed the highest activity against MCF-7 (IC50 = 2.2 ± 0.3 μg/mL), while the thiophene pyrazole hybrid 8b demonstrates greater activity than 8a against all tested cell lines. In silico evaluation indicated that 8b showed the most balanced safety and drug likeness profile.
The development of sustainable multifunctional polymer composites with enhanced thermal, mechanical, surface, and bioactive properties is important for advanced coating and packaging applications because conventional polypropylene (PP)-based materials generally lack intrinsic antioxidant and antibacterial functionality. In this study, nitric acid-treated hard carbon derived from Bassia scoparia biomass (N-BSHC) was utilized as a sustainable multifunctional reinforcement for chlorinated polypropylene (PP-Cl) composite films. Composite films containing 1.0, 1.5, and 2.5 wt% N-BSHC were fabricated by solution casting and characterized using Fourier transform infrared, scanning electron microscope-energy-dispersive X-ray (SEM-EDX), water contact angle (WCA), thermogravimetric analysis, differential scanning calorimetry, mechanical testing, and antioxidant and antibacterial assays. SEM-EDX analysis confirmed homogeneous filler distribution and the presence of oxygen- and nitrogen-containing surface functionalities, which improved matrix compatibility and surface wettability. The WCA decreased from 105° for neat PP-Cl to 94° for the composite containing 2.5 wt% filler. Thermal degradation temperatures increased from 338°C/421°C to 346°C/428°C, while the elastic modulus increased from 48.56 to 73.61 MPa at 1.5 wt% filler loading. Furthermore, the composites exhibited antioxidant activity and strong antibacterial performance against Staphylococcus aureus and Escherichia coli. These findings demonstrate that biomass-derived N-BSHC is an effective sustainable filler for advanced PP-Cl composites.
The purpose of this research is to report the outcomes of experimental and theoretical spectroscopic analyses of (Z)4,4'-bis[-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane (2-EPTh). Fourier transform infrared (FT-IR), UV-vis, 1H, and 13C nuclear magnetic resonance techniques characterized the molecule's structure. UV-vis results indicated that the molecule can absorb light in the wavelength range of 200-375 nm. Density functional theory calculations have been performed using Becke-Yang-part function functional with the basis set 6-311G (d, p) to support the experimental results. Theoretical and empirical findings are approximately similar. In addition, the molecular electrostatic potential (ESP) of 2-EPTh was simulated to identify favorable sites for electrophilic and nucleophilic reactions. Moreover, the frontier orbital energy gap was thoroughly studied. Furthermore, atom-in-molecules theory examines covalent bonding and intermolecular interactions. The ESP and dipole moment were also determined using experimental X-ray diffraction data. Ultimately, the study determined that the title compound is a suitable candidate for nonlinear optical applications, as demonstrated by its electric dipole moment (μ), polarizability (α), and first hyperpolarizability (β). More specifically, its second hyperpolarizability response has shown promising results for the dimer of our molecule, in both static and dynamic dependent-frequency (λ = 532 nm) states, and in the gaseous environment as well as in the presence of solvent.
Bandgap engineering is the practice of changing a material's electrical structure to increase its bandgap for certain applications. In this paper, we have examined how the physical properties of NaPaO3 are affected by bandgap engineering via pressure application. We have assessed the physical attributes of NaPaO3 at pressures from 0 to 24 GPa adding 6 GPa to each calculation. To properly account for exchange-correlation impact, the mBJ potential is used. The structural properties are determined at ambient conditions, which reveal that the studied perovskite is stable. The mechanical properties computed from Thomas Charpin's approach exhibit decreasing trend with increasing pressure. The elastic waves, Debye, and melting temperature also report a decreasing behavior with pressure, revealing a decrease in material's stiffness and rigidity. The obtained values of electronic bandgap report a significant reduction in the electronic bandgap as pressure is increased. As pressure is increased from 0 to 24 GPa, the material's electronic bandgap reduces from 3.64 eV (R-Γ) to 1.52 eV (M-M). The optical analysis reveals shifting of optical properties from UV region to visible region. This strategy creates new opportunities for technological applications because the reduced bandgap of NaPaO3 makes it a desirable candidate for energy storage devices and next-generation optoelectronic devices.
Recent progress in molecular diagnostics has been strongly influenced by advances in magnetic bead (MB) chemistry. Synthetic strategies for MB fabrication play a critical role in defining their size, physicochemical properties, and nano- or microscale architectures, which ultimately determine their analytical performance. The efficiency of MBs in liquid biopsy depends on the architecture of their components, including magnetic core, surface functionalization, as well as the integration of recognition ligands. This review highlights the recent developments in MB design for the selective capture, identification, and quantification of cancer biomarkers in liquid biopsy applications. It also summarizes the advantages and limitations of commercially available MB platforms and critically evaluates emerging systems reported in the literature. By comparing current technologies, this review discusses major advances as well as remaining translational bottlenecks, providing guidance for the rational design of next-generation MBs for liquid biopsy. The latter is an emerging technology increasingly used in precision oncology for molecular profiling to support cancer diagnosis, prognosis, and the selection of personalized treatments.
A recently synthesized pH- and redox-driven tristable [2]rotaxane in dichloromethane solution (Angew. Chem. 2025, 64, e202414609) has been investigated within the framework of the Density Functional Theory DFT) in a polarizable and dielectric media via self-consistent reaction field method. Optimized molecular species are subsequently analyzed by combining converged wavefunctions with Quantum Theory of Atoms in Molecules (QTAIM) and the Independent Gradient Model based on Hirshfeld partition (IGMH) algorithms to characterize the nature of the chemical interactions modulating the preferential position of a 24-crown-8 (DB24C8) macrocycle over a responsive molecular thread containing three potential recognition moieties: an ammonium (AmH+), a bipyridinium (Bpy2+), and a triazolium (Trz+) moiety. Interestingly, the herein proposed computational investigation, while supporting the spectroscopically observed (1H NMR, 500 MHz, 298K) stable species under different equilibrium conditions, also sheds some light on the nature of the chemical interactions finely modulating the selective complexation pathways and the emerging shaping in dichloromethane.
This study presents an integrated chemical and biological assessment of Bellis annua methanolic extracts obtained through maceration (MAC), Soxhlet extraction (SOE), and ultrasound-assisted extraction (UAE). LC-electrospray ionization-mass spectrometry (ESI-MS)/MS profiling enabled the quantification of major phenolic compounds, including chlorogenic acid, hyperoside, hesperidin, and several hydroxycinnamic acids, revealing extraction-dependent variations in phenolic distribution. While total phenolic levels were comparable across methods, UAE yielded the highest flavonoid content and a broader enrichment of glycosylated flavonoids and hydroxycinnamates. Antioxidant capacity was evaluated using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical-scavenging assays, ferric reducing antioxidant power, cupric reducing antioxidant capacity, the phosphomolybdenum method, and a metal-chelation assay. All assays indicated notable activity of the extracts. UAE exhibited the strongest overall antioxidant performance as indicated by the Relative Antioxidant Capacity Index. Enzyme inhibition assays revealed method-specific differences: MAC showed the most pronounced acetylcholinesterase and α-amylase inhibition, whereas SOE demonstrated superior tyrosinase inhibition. Correlation analyses further indicated that flavonoid-rich extracts were strongly associated with radical-scavenging and metal-chelating activities, while specific phenolic acids contributed differentially to enzyme inhibition patterns. These findings highlight the influence of extraction technique on the chemical composition and multifunctional bioactivity of B. annua, supporting its potential as a promising natural source of phenolic-driven antioxidant and enzyme-inhibitory agents with relevance to pharmaceutical and nutraceutical applications.
Adipocyte hypertrophy is an obesity-related metabolic dysfunction, which is frequently associated with decreased mitochondrial activity during adipocyte development. The current study aimed to assess the potential of epoxy clerodane diterpene (ECD) (IUPAC: 5R, 10R)-4R, 8R-dihydroxy-2S, 3R:15, 16-diepoxycleroda-13(16), 17, 12S:18,1S-dilactone) extracted from Cassia tora on adipocyte differentiation, lipid accumulation, mitochondrial function, and inflammation. Human bone marrow mesenchymal stem cells (hMSCs) were stimulated into adipocytes using the standard differentiation medium. The methodological design included the evaluation of ECD cytotoxicity, lipid accumulation, mitochondrial membrane potential, qRT-PCR, and ELISA. ECD didn't significantly reduce the cellular viability; however, it decreased lipid accumulation by 65%, 87%, and 87.5% at doses of 2, 4, and 8 μM, respectively. Also, at 4 µM of ECD, it decreased adipocyte hypertrophy, increased mitochondrial membrane potential, raised the expression of thermogenesis-related genes (UCP-1, PPARγC1α, SREBP1c), decreased the expression of adipogenic proteins (C/EBPα, PPARγ), increased adiponectin levels, and reduced inflammatory markers (IL-4, TNF-α) compared to untreated controls. Thus, ECD may hold tremendous promise as a natural agent for controlling adipogenesis, and its impacts on lipid metabolism, mitochondrial function, and inflammatory responses demonstrate its potential for therapeutic use in the treatment of obesity and associated metabolic diseases.
A metal-free, rapid, and chemoselective protocol for the nitro reduction of aromatic compounds is reported using tetrahydroxydiboron as reducing agent and 4,4'-bipyridine as organocatalyst. This method provides the transformation to aromatic amines with high functional group tolerance in good to excellent yields, under mild conditions (ambient temperature) and water as solvent.
The influence of promoters on oxygen vacancies (Ovs) within CuZn catalysts is crucial for optimizing CO hydrogenation to higher alcohols (C2+OH). The CuZn catalysts were successfully prepared with controlled Ovs concentrations via a fully liquid-phase technique through the incorporation of various promoters (Cr, Al, Ga). Additional metal atoms were introduced at ZnO tetrahedral sites of Al3+- and Ga3+-doped CuZn catalysts, facilitating the formation of Ovs within the lattice. Conversely, Cr formed a CuCr2 bimetallic phase mixture in the Cr-doped CuZn, which thwarted the promotional effect of Cr3+ in the precursor and inhibited the generation of ZnO defects. Enhanced Ovs facilitated the transport of electrons from ZnO to Cu, increasing the CuZn interaction and promoting the formation of additional Cu0 and Znδ+ defects. The CO dissociative intermediates (CHx*) were formed at Cu0 sites, while nondissociative intermediates (CO* and CHxO*) were formed at Cu+ or Ovs sites. These intermediates then participated in CC coupling at Znδ+ sites and subsequent hydrogenation to form C2+OH. The Ga-doped CuZn catalyst showed optimal performance, yielding 17.22% CO conversion with 60.22% ethanol and 71.90% C2+OH proportions in the alcohol products.
A series of metal-doped Cu/ZnO/Al2O3 catalysts (M-CZA; M = Co, Ni, Ru, Rh, Pd, Pt) were synthesized and evaluated for the autothermal reforming (ATR) of model biomass-derived methanol (biomethanol) containing trace ethanol or 1-butanol impurities. The objective was to improve the efficient utilization of impure biomethanol for hydrogen production. The introduction of 1 mol% ethanol decreased the methanol conversion and hydrogen production rates over CZA, Co-CZA, Pd-CZA, and Pt-CZA catalysts during the initial reaction stage, with further decline over time. In contrast, Ni-CZA, Ru-CZA, and Rh-CZA maintained stable activity under identical conditions. Ethanol was converted mainly into C1-C3 byproducts such as methane, acetaldehyde, and methyl acetate on CZA, Co-CZA, Pd-CZA, and Pt-CZA, whereas Ni-CZA, Ru-CZA, and Rh-CZA predominantly formed methane and carbon monoxide with negligible formation of carbonaceous species. Temperature-programmed oxidation indicated the deposition of carbonaceous species on spent CZA, Co-CZA, Pd-CZA, and Pt-CZA, but not on Ni-, Ru-, or Rh-modified catalysts. These results suggest that Ni, Ru, and Rh enhance C-C bond cleavage in lower alcohols, thereby suppressing carbon deposition and improving catalyst durability. This study provides practical insights for designing efficient ATR catalysts for on-site hydrogen generation from biomethanol containing impurities.
Mercury (Hg) in water bodies is a major environmental concern due to its high toxicity and bioaccumulation in the food chain. Conventional treatment methods have limited effectiveness in removing mercury. This study explores a combined approach involving pulsed electrooxidation (PEO) and biochar adsorption for enhanced Hg removal from synthetic water. Biochar, produced from agricultural waste, was optimized for efficient oxidation. Batch adsorption experiments evaluated the performance of the biochar adsorbent, analyzing factors such as dosage, contact time, and initial Hg concentration. The integration of PEO and biochar adsorption resulted in a synergistic enhancement of Hg removal from synthetic water. For maximum Hg removal effectiveness, the PEO approach was applied, using electrode spacings of 0.5 and 1 cm. The process's conductivity was increased by adding sodium chloride. The results indicated optimal removal efficiencies of 97.37% and 96.24% with PEO alone and 98.92% and 97.899% when PEO was combined with magnetic biochar for 0.5 cm and 1 cm electrode spacing, respectively. At pH of 6.03, 34.15 of minutes of reaction time, 1.55 g/L of magnetic biochar, 0.43 amps of current, 0.45 Kwh/m3, electric energy consumed, and 227 mg/L of mercury concentration, these results were collected. According to the results, mercury (II) be effectively removed from aqueous solutions by using a combination of PEO and biochar adsorption.