The electrical conduction mechanisms of polyester (PES) loaded with different concentrations of multiwalled carbon nanotubes (MWCNT) were examined over a temperature range from 180 to 380 K and a frequency range from 100 Hz to 1 MHz. Differential scanning calorimetry revealed a decrease in the glass transition temperature of the matrix with increasing MWCNT concentration. Electrical resistivity analysis identified (i) a percolation threshold at a MWCNT concentration of phi(p) = 0.6 wt%, and (ii) above phi(p), a positive temperature coefficient of resistivity (PTCR) and a negative temperature coefficient of resistivity (NTCR), respectively, below and above T-g. The frequency-dependent conductivity was modelled using Jonscher's power law. The evolution of its exponent with temperature allows for the identification of two conduction mechanisms in these nanocomposites: CBH and NSPT. Activation energy was calculated from dc conductivity, reflecting the plasticizing effect of PES as a function of MWCNT concentration.
Quantitative structure-activity relationship (QSAR) model combined with electrochemical frequency modulation (EFM) was applied to develop and validate a predictive framework for pyrimidine-based green inhibitors of copper corrosion in 3.5 wt.% NaCl solution. Eight newly synthesized pyrimidine derivatives (PYR1-PYR8) were first tested experimentally by EFM at concentrations from 1 to 5 ppm and used as the training set for model generation. Their inhibition efficiencies increased with concentration, while the clear differences in performance among the compounds provided a solid basis for correlating molecular structure with anticorrosion behavior. Using genetic function approximation (GFA), the QSAR model linked inhibition efficiency to key molecular descriptors, including total energy, binding energy, frontier molecular orbital parameters, dipole moment components, molecular area, and molecular volume. To examine the model's predictive ability, two additional derivatives from the same series, MDT and MDP, were selected as external validation compounds. Their inhibition efficiencies were first predicted from the QSAR equation and then verified experimentally by EFM under identical conditions. The results confirmed the predicted trend, showing that both compounds were effective inhibitors, with MDP performing better than MDT. At 5 ppm, MDT and MDP reached inhibition efficiencies of 89.68% and 99.29%, respectively, confirming the model's usefulness for screening corrosion inhibitors.
The current study uses computational 3D-QSAR, molecular docking, and molecular dynamics (MD) simulation approaches to examine the inhibitory effect of indoleglyoxamide-based drugs against HIV. The 3D-QSAR models were created using CoMFA and CoMSIA approaches, resulting in Q(2)=0.689, R-2=0.933, and SEE=0.508. The CoMSIA model demonstrated strong molecule prediction, with a significant coefficient of determination R(2 )test=0.932. The molecular docking and molecular dynamics simulations identified the binding mechanism and stability of the inhibitors under research. Additionally, we proposed five additional compounds (T2-T6) with much better inhibitory action based on the data retained by the CoMSIA contour maps. Additionally, the 3D-QSAR results were supported by molecular docking and MD simulation analyses, which supported the proposed compounds' stability in the receptor (PDB code: 1SJ0). The chosen compounds also exhibited acceptable pharmacokinetic characteristics and were non-toxic.
The present work is focused on the optimization of Cannabis sativa seed oil extraction using ultra-sound process at laboratory level. A central composite design (CCD), a widely used form of response surface methodology (RSM), was used to optimize C. sativa seed oil extraction yield, its total antioxidant capacity and DPPH scavenging ability. Three independent variables including extraction time (30, 60 and 90 min), liquid:solid ratio (5, 10 and 15 mL/g) and grinding time (30, 60 and 90 sec) were studied. A second order polynomial equation was used to express both the oil yield and the antioxidant activities, DPPH scavenging and total antioxidant capacity (TAC), as a function of independent variables. The desirability function was used to determine the operating conditions making it possible to maximize, at the same time, the three responses studied. Indeed, with an extraction time of 67.66 min, a liquid:solid ratio of 12.56 mL/g and a grinding time of 110 seconds, we obtained a yield of 24.21 % of oil with a DPPH scavenging ability of 88.5% and a TAC of 0.23 mg EAA/ g oil. The experimental values under optimal conditions were in good consistent with the predicted values.
The effect of eco-friendly S-benzoylthiamine O-monophosphate (BFT) on Mild steel substrates in 1M HCl medium has been studied by integrating electrochemical methods, SEM/EDX characterization, together with theoretical modeling. Results showed that BFT provides effecient corrosion protection toward mild steel exposed to 1M HCl, exceeding an inhibition efficiency level above 90% at 500 ppm, the electrochemical response suggests that the inhibitor influences the anodic as well as the cathodic reactions, which is characteristic of a mixed-type inhibition mechanism. Electrochemical impedance spectroscopy (EIS) revealed that the diagrams had single loop, whose sizes increased with BFT content, suggesting that it forms an adsorbed surface layer. In addition, the inhibitor exhibited limited sensitivity to temperature variations, while the polarization resistance showed a progressive increase during immersion. SEM/EDX analysis supported the electrochemical measurements results by showing the formation of an adsorbed layer. DFT calculations and MD simulation were employed to clarify the adsorption properties of BFT and the eta% obtained for MS corrosion was in line.
Dye-sensitized solar cells (DSSCs) are one of the most promising approaches for generating renewable energy. This is attributable to the fabrication process and techniques, which are comparatively cost-efficient. To augment the efficiency of DSSC, numerous modifications have been implemented to enhance the cutting-edge materials, including photoanodes, counter-electrodes, and solid-state components electrolytes. In this paper, two samples of Ag@WO3 nanocomposite (S1 and S2) were successfully synthesized using different ablation times of pulsed laser ablation in liquid. The Ag@WO3 nanocomposite was characterized using various techniques, including field-emission scanning electron microscopy (FESEM), X-ray diffraction pattern analysis (XRD), and Fourier-transform infrared spectroscopy (FTIR). XRD and FSEM results suggest spherical shapes for Ag nanoparticles and rod shapes for WO3 nanoparticles in the nanocomposite composition. The two synthesized samples were successfully used as dopants in different weight percentages (2%, 4%, 6%, and 8%) with TiO2 to act as photoanodes in dye-sensitized solar cells. The fabricated DSSCs show a best photo-conversion efficiency (PCE) of 3.64% for sample S1 (6 wt% of Ag@WO3), exhibited the highest short circuit current density (Jsc) of 5.94 mA cm(-2) and open circuit voltage (Voc) of 0.83 V., which was higher by 38.1% than that of TiO2 with no added composite.
We carried out an investigation into the use of two deep eutectic solvent (DES) components-methyltrioctylammonium chloride (MTOAC) and methyltriphenylphosphonium bromide (MTPB), as green passivation enhancers for S275JR steel in acidic chloride environments. Atomistic modelling comprising DFT (omega B97XD/6-311++G(2d,2p)) optimizations, Mulliken and Fukui analyses, non-covalent interaction (NCI) mapping, and molecular dynamics (MD) simulations on an Fe(110) model to elucidate adsorption modes and electronic drivers of inhibition was adopted. DFT descriptors showed striking electronic differences between the two inhibitors: MTOAC is electronically softer and more polarizable (EHOMO = -4.268 eV, ELUMO = -1.696 eV, Delta E = 2.572 eV, Delta N approximate to 1.56), whereas MTPB is comparatively hard and less reactive (EHOMO = -6.706 eV, ELUMO = -0.241 eV, Delta E = 6.465 eV, Delta N approximate to 0.55). MD simulations on Fe(110) produce interaction and binding energies that corroborate these trends: Fe (110)+MTOAC shows significantly stronger adsorption (Einteraction approximate to -220.34 kcal center dot mol(-)& sup1;, Ebinding approximate to 220.34 kcal center dot mol(-)& sup1;) than Fe (110)+MTPB (Einteraction approximate to -150.57 kcal center dot mol(-)& sup1;, Ebinding approximate to 150.57 kcal center dot mol(-)& sup1;), indicating a more stable, denser protective film for MTOAC.
This study involves the use of environmentally friendly or biosynthetic-friendly technology which is effective in terms of low cost, time and energy; we prepared ZrO2 nanoparticles using Spinach plant extract in alkaline medium and pH 12 using an ecofriendly approach. ZrO2 nanoparticles were characterized using multiple techniques such as FTIR, Vis-UV, TEM, SEM, X-ray diffraction, energy dispersive X-ray and Zeta potential. The average crystal size was calculated using the Debye-Scherres equation and the value was 19.06 nm. Some deformation was observed due to the large size. SEM results showed that the size of the ZrO2 NPS particles was 12.39 nm, Transmission Electron Microscopy TEM. Zirconium oxide nanoparticles form small clusters. The antibacterial effects of different concentrations of ZrO2 NPs against positive bacteria such as Staphylococcus aureus, Escherichia coli, and Candida albicans were studied. ZrO2 NPs showed different efficacy against these antimicrobial agents. The inhibitory effect of ZrO2 NPs on the breast cancer cell line (MCF-7) was examined. The results showed that ZrO2 NPs have a strong ability to inhibit cancer cells.
In this work, biochar-based electrode materials were developed from two abundant agro-waste precursors, orange peels (OPAB) and date seeds (DSAC), with the aim of designing sustainable carbon supports for alkaline water electrolysis applications. The biomasses were chemically activated using potassium hydroxide (KOH) and carbonized at selected temperatures to obtain highly disordered carbon frameworks. The most promising sample, DSAC900, was further modified by nickel doping and polyaniline (PANI) coating to generate a hybrid DSAC900@Ni-PANI composite. X-ray diffraction (XRD) analysis of DSAC900@Ni-PANI confirmed the coexistence of an amorphous carbon matrix, nanostructured nickel oxide (NiO) phases, and an amorphous PANI layer. The electrochemical behaviour of the modified biochars was investigated by cyclic voltammetry (CV) in alkaline medium. Ni-and Mn-doped DSAC900 and OPAB materials exhibited enhanced faradaic responses compared to the undoped biochars, due to the redox activity of the metal oxides. The introduction of PANI further increased the capacitive and pseudocapacitive currents, reflecting improved charge transport and a larger electrochemically active surface. Among the tested materials, DSAC900-based composites, especially DSAC900@Ni-PANI, showed the most pronounced electrochemical response. The combined XRD and CV results highlight a clear structure-electrochemistry correlation and demonstrate that agro-waste-derived biochars functionalized with Ni, Mn and PANI constitute promising platforms for future electrocatalytic hydrogen production studies.
In this study, methylene blue (MB) is used as a representative cationic dye to assess the removal performance of tea waste. The adsorption of the MB using the tea waste is confirmed using FTIR spectral data. The adsorption efficiency is studied as a function of various adsorption factors (adsorbent amount, medium concentration, pH, temperature, and contact time), in addition to using mathematical models such as the Langmuir, Freundlich, and Temkin models for describing the adsorption of the studied organic color using the tea waste powder. The results confirm that the optimal removal efficiency reaches 93% at a contact time of approximately 60 min, with an adsorbed amount of about 135 mg/g and a pH close to 6.5. The thermodynamic parameters (variation of standard enthalpy Delta H, standard entropy Delta S, and Gibbs free energy Delta G) are also investigated in order to determine the adsorption nature of BM dye on the studied bio-adsorbent. Thereby, the ability of tea waste to remove cationic dye enhances the ability to use it for developing new composite materials for wastewater treatment.
Doping the earth's abundant, cost-effective, and lower environmental impact 3d transition metal ions into the weak and less durable sodium borate glass systems may enhance various structural and physical properties, thus enhancing their utility in scientific and technological applications, such as g irradiation shielding and radioactive waste immobilization. The study examined the impact of adding different concentrations of some 3d transition metal ions (V, Co, Ni) to sodium borate glass. The glasses under investigation were manufactured utilizing raw materials in the form of their oxides using the melt-quench technique. The infrared absorption spectra of the manufactured glasses were analyzed to identify changes in their structural components before and after exposure to g irradiation and by changing the concentrations of additives. The changes in their density, molar volume, and microhardness were estimated. In addition, the impact of various additives or gamma-rays on the chemical durability of the tested glasses to the strong acidic HCl solution was studied. The study results showed that incorporating these transition metal ions and gamma irradiation both cause a minor alteration in the infrared bands and improve the chemical durability, density, and microhardness. The observed changes were considerably influenced by the kind and amount of transition metal oxides that were incorporated.
Natural Pozzolans are an effective alternative admixture for eco-friendly cement (green cement). They replace a large amount of clinker and contribute to supplementary hydration reactions. However, their colors alter the cement's aesthetic properties. Indeed, natural Pozzolans present a wide range of colors due to their mineralogical diversity and varying geological conditions. Consequently, when they are added to clinker, the final aesthetic properties of the cement change according to their coloration. In this work, we have successfully introduced a mixture design strategy to study the combined effect of three local pigmented natural Pozzolans on the aesthetic properties of pozzolanic cement. The outputs are two objective functions, such as the lightness L* and the hue angle h*. The resulting model is a special cubic model derived from Scheff & eacute;'s canonical polynomial that describes the global tendency of color cement in space explored by three Pozzolans. Then, the models are hybridized with other models, such as radial and spline functions. The hybrid metamodels of the lightness L* and the hue angle h* are exact interpolators that ensure the models fit data points with a null mean square error. Our findings provide a powerful tool for streamlining the formulation of ecofriendly cement with respect to coloration, without altering the other hydraulic and mechanical properties.
In this study, a new series of arylpiperazinyl 2-aminomethyl-2,3-dihydro-1,4-benzodioxine derivatives (10-25) was designed, synthesized, and pharmacologically evaluated as ligands of alpha(1)A-and alpha(2)A-adrenergic receptors. The molecular design was guided by the recognized pharmacological relevance of arylpiperazine and benzodioxine scaffolds in aminergic receptor recognition. Binding affinities were determined by competitive radioligand displacement assays using rat cerebral cortex membranes with [H-3]-prazosin and [H-3]-rauwolscine as reference radioligands. The experimental results revealed that both aryl substitution and linker length strongly influenced receptor affinity and subtype selectivity. Among the tested compounds, compound 11 exhibited the highest affinity toward the alpha 1A receptor (Ki = 16.5 nM), whereas compounds 17, 20, and 25 showed preferential affinity toward the alpha(2)A receptor, with compound 17 being the most potent alpha(2)A-selective ligand (Ki = 25.6 nM). Molecular docking studies performed on the cryo-EM structures of alpha(1)A-AR and alpha 2A-AR (PDB IDs: 8THL and 9CBL) provided a structural rationale for these selectivity trends by highlighting key receptor-ligand interactions within the orthosteric binding sites. In addition, 3D-QSAR/CoMFA modeling revealed that steric complementarity and electrostatic features are major determinants of subtype recognition within this scaffold. Density functional theory (DFT) calculations further showed that substitution patterns modulate frontier molecular orbital energies and global reactivity descriptors, providing complementary electronic insight into molecular recognition. In particular, the relatively large HOMO-LUMO gaps supported the overall electronic stability of the series, whereas compound 25 displayed a more polarizable and electrophilic profile compared with several other derivatives. Overall, these combined experimental and computational findings identify the arylpiperazine-benzodioxine framework as a promising platform for developing subtype-selective adrenergic receptor ligands with potential relevance to central nervous system disorders.
Ensuring safe and sustainable water resources requires advanced analytical approaches capable of managing the chemical complexity and spatiotemporal variability of natural aquatic systems. This study applies ensemble learning and explainable artificial intelligence (XAI) to predict and interpret the Water Quality Index (WQI) of the Ziz Basin, Morocco, an arid region where geogenic processes and anthropogenic pressures influence water chemistry. We trained a set of ensemble learning models (Gradient Boosting, Random Forest, and XGBoost) on a dataset comprising 26 physicochemical parameters, including major ions (Ca & sup2;(+), Mg & sup2;(+), Na+, K+, Cl-, SO4 & sup2;(-), HCO3-), nutrients (NO3-, NO2-, NH4+, PO4 & sup3;(-)), organic load indicators (BOD5, DCO), heavy metals (Pb2+, Cd2+, Ni2+, Fe2+, Cu2+, Al3+, Zn2+), and general water quality parameters (pH, EC, TDS, turbidity, temperature), collected from 80 monitoring stations in the basin. Among these models, Gradient Boosting achieved the best performance with an R-2 score of 0.91 and a low root mean square error (RMSE), confirming its suitability for accurate WQI estimation. To address the challenge of model interpretability, we employed SHAP (SHapley Additive exPlanations) to analyze both global and local feature contributions. The results reveal a strong chemical signal in the prediction process: lead (Pb & sup2;(+)) is the most influential parameter with a mean SHAP value of 30.01, followed by cadmium (Cd & sup2;(+), 7.34) and nitrate (NO3-, 4.26), confirming the significant impact of heavy metal contamination and nutrient enrichment in the basin. Moderate contributions were observed for organic load indicators (BOD5 = 1.24), salinity-related ions (Na+ = 0.99; Cl- = 0.45; HCO3- = 0.33), and transition metals (Ni & sup2;(+) = 0.68; Fe & sup2;(+) = 0.48). The findings demonstrate the potential of XAI-driven analytics to support environmental chemists, hydrologists, and decision-makers in diagnosing pollution sources, prioritizing interventions, and improving sustainable water resource management in data-scarce regions.
Direct methanol fuel cells (DMFCs) require efficient and economical anode catalysts to improve the methanol electrooxidation reaction (MOR) performance. To develop a sustainable and cost-effective alternative for this process, we fabricated self-assembled monolayer (SAM) films on copper substrates utilizing bio-waste-derived clover leaf (CL, Trifolium repens L.) ethanolic extracts. The electrodes (Cu/CL-SAM) were fabricated by exposing the Cu samples to deaerated 1000 ppm CL solution (ethanol) for 24 h. The modified surfaces were examined by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectroscopy (FTIR) and contact angle analyses. Their MOR performance was evaluated using cyclic voltammetry (CV) and chronoamperometry (i-t) techniques in 0.1 M KOH solution in the presence of 1 M CH3OH. After film formation, the contact angle increased from 63.13 degrees to 85.18 degrees, indicating that the organic layer altered the surface properties of copper. Electrochemical measurements showed a clear enhancement in catalytic activity. The anodic peak current density increased from 21.13 mA cm-2 on bare Cu to 34.84 mA cm(-2) on the Cu/CL-SAM electrode. These results suggest that plant-derived SAM films can serve as a simple, low-cost and environmentally friendly strategy for improving Cu-based DMFC anodes.
An eco-friendly activated carbon was prepared from Sesamum indicum seed hulls via H3PO4 activation for the removal of Crystal violet (CV) from aqueous solutions. Characterization confirmed a porous structure enriched with oxygen and phosphorus-containing functional groups, enhancing adsorption performance. Batch experiments revealed rapid kinetics and strong dependence on pH, concentration, adsorbent dosage, and temperature. Maximum removal efficiency (similar to 98-99%) was achieved under optimal conditions (100 mg.L-1 CV, 1 g.L-1 adsorbent, alkaline pH, 50 degrees C). The adsorption mechanism involves electrostatic attraction, pi-pi interactions, hydrogen bonding, and surface complexation. The adsorbent retained over 60% efficiency after five regeneration cycles, indicating acceptable reusability. These findings highlight the potential of this low-cost material for sustainable wastewater treatment. The Box Behnken Design-Response Surface Methodology indicated that the adsorption rate exceeded 99.23% at an adsorbent dose of 1.5455 g.L-1, a dye concentration of 25 mg.L-1, and a pH of approximately 8.06.
This work reports the development of a novel and environmentally friendly composite photocatalyst based on zinc oxide and calcined oyster shells. The material was characterized using several techniques, including X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), Energy-dispersive X-ray spectroscopy (EDS), Transmission electron microscopy (TEM), and scanning electron microscopy (SEM), to investigate its crystalline phases and structural properties. Oyster shells, a naturally abundant biomaterial with a microporous structure, remain relatively underexplored in catalytic applications. In this study, a simple deposition followed by a calcination process was employed to synthesize a ZnO@COS composite, using calcined oyster shells as a supporting matrix. The as-prepared composite was evaluated for the removal of Rhodamine B dye from aqueous solution under UV irradiation, achieving a maximum degradation efficiency of 92%, particularly under strongly alkaline conditions (pH=12). The photocatalytic activity was affected by several operational parameters, including pH, catalyst dosage, ZnO loading in the composite, initial dye concentration, and the presence of alcohol and hydrogen peroxide. The degradation efficiency decreased with increasing initial dye concentration, reaching 56% after 3h30 min of UV exposure. In contrast, the addition of hydrogen peroxide markedly improved the photocatalytic performance, resulting in up to 95% dye removal within 1 hour. Overall, this approach demonstrates strong potential for the treatment of industrial wastewater containing cationic dyes, offering an efficient, low-cost, and stable photocatalytic system.
Using methods like electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, high-performance liquid chromatography (HPLC), ultraviolet-visible (UV-Vis) spectroscopy, and scanning electron microscopy (SEM), the effects of Ammi visnaga extract (AVE) as an environmentally friendly inhibitor on mild steel corrosion in 0.5 M H2SO4 were investigated. According to the data, the inhibitory effectiveness rose as the concentration of AVE increased and decreased with increasing temperature. At 0.4 g/l and 298 K, EIS's inhibition performance was 90.7 %. AVE exhibited the characteristics of a mixed-type inhibitor. Both chemical and physical adsorption were demonstrated by the adsorption, which followed the Langmuir adsorption isotherm.
Corrosion inhibition is a broad and rapidly growing field of research, attracting increasing attention from scientists. This study focuses on the anticorrosive properties of Coomassie Brilliant Blue (CBB). The effect of CBB on the corrosion of steel in 1 M HCl was investigated using electrochemical techniques, including Potentiodynamic Polarization and Electrochemical Impedance Spectroscopy (EIS), as well as theoretical calculations based on Density Functional Theory (DFT). The results confirmed the strong adsorption of the inhibitor, forming a protective layer on the steel surface. The maximum inhibition efficiency was observed at a CBB concentration of 10(-3) M at 298 K. Furthermore, the inhibition efficiency increased with increasing inhibitor concentration but decreased as the temperature rose.
The protein tyrosine phosphatase 1B (PTP1B) enzyme has been targeted in various therapeutic approaches for managing diabetes mellitus (DM). In this study, thiazolidine-2,4-dione derivatives containing a 1,3,4-thiadiazolyl moiety were selected as potential PTP1B inhibitors. In total, 41 compounds were chosen (Y1-Y41). A complete workflow of molecular docking and biomechanical experiments which included ADMET prediction, docking, 2D-QSAR modeling, and MD simulations was used to build and evaluate new PTP1B inhibitors. A predictive QSAR model was built having as its objective the design of novel compounds. Using the crystal structure of PTP1B (PDB ID: 1XBO) molecular docking was performed followed by MD simulations of 100 ns to study the stability of certain ligand-protein complex systems. With a robust QSAR model (R2=0.943 and rpred 2 = 0.881) allowed the prediction of three new compounds with good ADMET properties. Several designed molecules showed an improved inhibitory activity compared to the reference compound Y17, achieving docking scores of-9 to-10 kcal/mol. The stability of selected complexes was further evaluated by 100 ns MD simulations, followed by MM-PBSA binding free-energy calculations. Among the investigated ligands, DES3 exhibited the most favorable binding free energy (Delta G = -18.65 kcal/mol), suggesting strong and stable interactions with the PTP1B active site. These findings highlight the potential of thiazolidine-2,4-dione/1,3,4-thiadiazole hybrids as promising scaffolds for the future development of PTP1B inhibitors.
