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Biodegradable solid polymer electrolytes (BSPEs) have gained significant attention due to their exceptional processability, safety, and flexibility. This work presents the development of sodium ion (Na +) conducting ternary blended (BSPEs) using a standard solution casting technique. Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) validated the complete salt dissociation and demonstrated the formation of polymer-salt complexes. The deconvoluted XRD spectra revealed the degree of crystallinity ( ) of electrolytes where the sample incorporated 40 wt% of NaSCN salt content (STC4) was found to be the lowest value. The deconvoluted FTIR spectra were used to estimate ionic transport parameters of diffusion coefficient ( ), ion mobility ( ), and carrier density ( ). Ionic conductivity and electrical properties of electrolyte samples were investigated by electrochemical impedance spectroscopy (EIS). The EIS results were fitted with electrical equivalent circuits to understand the electrical behavior of the films. The highest DC conductivity value ( ) of (2.74 × 10 −6 S/cm) was achieved for the STC4 sample, attributed to its highest amorphous region and carrier density. The dielectric studies proved beneficial in distinguishing the areas attributed to molecular polarizations and electrodes. The reduction of relaxation time is indicated by shifting loss tangent peaks (tan δ) toward high frequency ranges. According to dielectric relaxation studies, the appearance of peaks confirmed non-Debye type behavior. Distinct areas attributed to the effects of electrode polarization and ( ) are seen in AC conductivity ( ) spectra.

Natural clay from Darbandikhan (DC) was evaluated in its natural form, after acid activation (ADC), and after pillaring (PILDC) as a potential adsorbent for the adsorption of methyl orange (MO) as a model anionic dye adsorbate. The effect of different clay treatments was investigated using X-Ray Diffraction (XRD), X-Ray Fluorescence (XRF), Scanning Electron Microscope (SEM) and Fourier-Transform Infrared Spectroscopy (FT-IR), and N2 physisorption analysis. Both acid activation and pillaring resulted in a significant increase in adsorption affinity, respectively. The adsorption favored acidic pH for the anionic dye (MO). The adsorption process was found to follow pseudo-second-order kinetics with activation energies of 5.9 and 40.1 kJ·mol−1 for the adsorption of MO on ADC and PILDC, respectively, which are characteristic of physical adsorption. The adsorption isotherms (Langmuir, Redlich-Peterson and Freundlich) were fitted well to the experimental data. The specific surface area of the natural clay was very low (22.4 m2·g−1) compared to high-class adsorbent materials. This value was increased to 53.2 m2·g−1 by the pillaring process. Nevertheless, because of its local availability, the activated materials may be useful for the cleaning of local industrial wastewaters.

One of the most common malignancies diagnosed and the leading cause of death for cancer-stricken women globally is breast cancer. The molecular subtype affects therapy options because it is a complex disorder with multiple subtypes. By concentrating on receptor activation, mTOR (mammalian target of rapamycin) can be employed as a therapeutic target. The goal of this work was to screen a number of inhibitors produced from Hibiscus rosa-sinensis for possible target to inhibit the mTOR and to determine which has the greatest affinity for the receptor. Primarily, the ionization states of the chosen compounds were predicted using the ChemAxon web platform, and their pKa values were estimated. Given the significance of interactions between proteins in the development of drugs, structure-based virtual screening was done using AutoDock Vina. Approximately 120 Hibiscus components and ten approved anti-cancer drugs, including the mTOR inhibitor everolimus, were used in the comparative analysis. By using Lipinski's rule of five to the chosen compounds, the ADMET profile and drug-likeness characteristics were further examined to assess the anti-breast cancer activity. The compounds with the highest ranked binding poses were loaded using the SeeSAR tool and the HYDE scoring to give interactive, desolvation, and visual ΔG estimation for ligand binding affinity assessment. Following, the prospective candidates underwent three replicas of 100 ns long molecular dynamics simulations, preceded with MM-GBSA binding free energy calculation. The stability of the protein–ligand complex was determined using root mean square deviation (RMSD), root mean square fluctuation (RMSF), and protein–ligand interactions. The results demonstrated that the best mTOR binding affinities were found for stigmastadienol (107), lupeol (66), and taraxasterol acetate (111), which all performed well in comparison to the control compounds. Thus, bioactive compounds isolated from Hibiscus rosa-sinensis could serve as lead molecules for the creation of potent and effective mTOR inhibitors for the breast cancer therapy.

This study reports the preparation of solid polymer blend electrolytes (SPBEs) based on chitosan-dextran (CS: DX) blend impregnated with various amounts of lithium nitrate (LiNO ) salt using solution casting procedure. The SPBE films have been analyzed by using X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR) for their structural analysis. The XRD deconvolution approach was employed to estimate the degree of crystallinity of the electrolyte films. Crucial ion transport parameters (n, µ, D) were calculated from the deconvoluted absorption bands associated with the NO₃⁻ anion of the doped salt. The electrical and dielectric characteristics performed via electrical impedance spectroscopy (EIS) technique. EIS results revealed an increase in ionic conductivity with increasing LiNO salt and the maximum ionic conductivity (σ ) attained was (1.4 × 10 S.cm ) at 40 wt% of the added salt. The formation of ion aggregation at 50 wt% of the added salt was confirmed by both FTIR and XRD techniques. Dielectric studies revealed significant interfacial polarization between electrolytes and electrodes and relaxation phenomena, confirming improvements in both charge carrier density and charge mobility. Broad peaks of the loss tangent plot and the incomplete semicircular shape of Argand plots confirm non-Debye characteristics for the relaxation dynamics of ions. The AC conductivity pattern versus frequency illustrated three distinguished regions and fitted with Jonscher's power law. The results of this work establish that knowledge's about deconvolution of FTIR/XRD and fittings of impedance/AC conductivity are crucial to understand the structure-property relationships in polymer electrolytes.

Breast cancer is one of the most severe problems, and it is the primary cause of cancer-related death in females worldwide. The adverse effects and therapeutic resistance development are among the most potent clinical issues for potent medications for breast cancer treatment. The eugenol molecules have a significant affinity for breast cancer receptors. The aim of the study has been on the eugenol compounds, which has potent actions on Erα, PR, EGFR, CDK2, mTOR, ERBB2, c-Src, HSP90, and chemokines receptors inhibition. Initially, the drug-likeness property was examined to evaluate the anti-breast cancer activity by applying Lipinski’s rule of five on 120 eugenol molecules. Further, structure-based virtual screening was performed via molecular docking, as protein-like interactions play a vital role in drug development. The 3D structure of the receptors has been acquired from the protein data bank and is docked with 87 3D PubChem and ZINC structures of eugenol compounds, and five FDA-approved anti-cancer drugs using AutoDock Vina. Then, the compounds were subjected to three replica molecular dynamic simulations run of 100 ns per system. The results were evaluated using root mean square deviation (RMSD), root mean square fluctuation (RMSF), and protein–ligand interactions to indicate protein–ligand complex stability. The results confirm that Eugenol cinnamaldehyde has the best docking score for breast cancer, followed by Aspirin eugenol ester and 4-Allyl-2-methoxyphenyl cinnamate. From the results obtained from in silico studies, we propose that the selected eugenols can be further investigated and evaluated for further lead optimization and drug development. Graphical abstract

Breast cancer is the most common malignancy among women. It is a complex condition with many subtypes based on the hormone receptor. The mammalian target of the rapamycin (mTOR) pathway regulates cell survival, metabolism, growth, and protein synthesis in response to upstream signals in both normal physiological and pathological situations, primarily in cancer. The objective of this study was to screen for a potential target to inhibit the mTOR using a variety of inhibitors derived from Cichorium intybus and to identify the one with the highest binding affinity for the receptor protein. Initially, AutoDock Vina was used to perform structure-based virtual screening, as protein-like interactions are critical in drug development. For the comparative analysis, 110 components of Cichorium intybus were employed and ten FDA-approved anticancer medicines, including everolimus, an mTOR inhibitor. Further, the drug-likeness and ADMET properties were investigated to evaluate the anti-breast cancer activity by applying Lipinski's rule of five to the selected molecules. The promising candidates were then subjected to three replica molecular dynamics simulations run for 100 ns, followed by binding free energy estimation using MM-GBSA. The data were analyzed using root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), and protein–ligand interactions to determine the stability of the protein–ligand complex. Based on the results, taraxerone (98) revealed optimum binding affinities with mTOR, followed by stigmasterol (110) and rutin (104), which compared favorably to the control compounds. Subsequently, bioactive compounds derived from Cichorium intybus may serve as lead molecules for developing potent and effective mTOR inhibitors to treat breast cancer.

Nano-magnesium oxide (MgO) was prepared by wet chemical method using magnesium chloride and sodium hydroxide as precursors and soluble gelatin as stabilizing agent in this paper. The synthesized nano MgO was characterized by XRD, SEM, and FTIR. The results showed that the size of nano-MgO was about 20.62 nm. Polyvinyl alcohol (PVA) polymer based nanocomposites, with different concentrations of MgO (1, 2, 3, 4 wt%), have been prepared using solvent casting technique. The results of SEM revealed that the MgO nanoparticles are uniformly distributed in PVA polymer matrix. FTIR analysis evidently saw the interaction between MgO with hydroxyl group of PVA through hydrogen bonding. The influences of MgO nanoparticle on the optical characterisation of PVA have been considered using UV–Vis–NIR spectroscopy. Energy band gap and tail of localized state of PVA/MgO nanocomposites have been calculated by using Tauc and Urbach relations, respectively. The band gap of the nanocomposites samples decreases as MgO wt% increases. Wemple-DiDomenico single-oscillator model has been applied to analyze the dispersion of the refractive index of the films, and the dispersion parameters are calculated to obtain the information about disorder degree.

The fine fraction of the Tagaran natural clay (TC) from the Kurdistan region of Iraq-Sulaimani was characterized and used to remove Cd ions from industrial swage. Using XRF, XRD, SEM, and FTIR, the dominant clay mineral of the Tagaran clay mineral was identified as saponite, with minor amounts of chlorite. The clay was examined for its efficiency to adsorb and remove (Cd 2+ ) in the presence of other heavy metal contaminants from Sulaimani industrial zone sewage by a batch method. The effect of initial pH, equilibrium time, temperature, clay dosage, and Cd 2+ concentration was studied. Results were evaluated using Langmuir, Freundlich, Temkin, and Redlich-Peterson isotherms. The kinetics could be best fitted to pseudo-second-order reaction kinetic model. In addition, the activation energy and the amount of calculated and experimentally determined heavy metal loads were consistent. The thermodynamic studies showed spontaneous endothermic adsorption. The trioctahedral smectite (saponite) showed a good efficiency for the adsorption of Cd 2+ from the real sample (up to 100%) which at least partly can be explained by cation exchange. Tagaran clay is a candidate material for the production of an adsorber material for removing Cd 2+ from aqueous solutions.

Local natural clay from Topkhana (Sulaimani district, Kurdistan region of Iraq) was characterized with XRD, XRF, FT-IR, and gas adsorption analyzer. The clay sample was dominated by saponite with minor amounts of chlorite. The clay was examined for its efficiency to adsorb and remove methylene blue (MB) from clinical laboratory wastewater by a batch method. The effects of pH, temperature, clay dosage, and initial MB concentration on the adsorption efficiency were investigated. The equilibrium experimental data were analyzed using Langmuir, Freundlich, Temkin, and Redlich-Peterson (R-P) isotherms. Most of the MB adsorption could be explained by cation exchange. The saponite, therefore, was the most important component in the clay. The rate of the adsorption process was found to follow pseudo-second-order kinetics. The conventional linear least squares method was compared with the more accurate method of non-linear curve fitting for the determination of isotherm and kinetic model parameters. Two error functions (the sum of the squared residuals and the correlation of determination) were used to evaluate the linear and non-linear regression analysis applied to the experimental data. Equilibrium thermodynamic parameters indicated a spontaneous and endothermic adsorption process.

The fine fraction of clay from Tagaran (TC) was characterized with X-Ray Diffraction (XRD), X-Ray Fluorescence (XRF), Scanning Electron Microscopy (SEM), and Fourier-Transform Infrared Spectroscopy (FT-IR) and compared with the fine fraction of Topkhana clay (TPC). Both, TC and TPC were dominated by a trioctahedral swelling clay mineral (saponite). The use of TC was investigated for the adsorptive removal of methylene blue (MB) from blood film preparation washing waste of medical laboratory and undergraduate microbiology laboratory wastewater of the University of Sulaimani. The effect of initial pH of the dye solution was negligible at the studied range of dye concentration. The optimum adsorbent (TC) dose was 5 g/L for 50 mg/L of MB with an optimum equilibration time of 120 minutes. Adsorption isotherms were fitted to Langmuir and Redlich-Peterson isotherms by non-linear regression method. Pseudo-second-order kinetics best describe the analytical results. The thermodynamic parameters confirmed spontaneous endothermic adsorption. The study showed that local clays can be used to clean MB contaminated wastewaters.