Abstract Rubber seed shell was converted into adsorbents via sodium chloride activation at mass ratios (NaCl-to-rubber seed shell) of 0.5, 1.0, and 2.0 for methylene blue adsorption. The char (without NaCl activation) was also prepared for comparison. The adsorbents were characterized for specific area, functional groups, and morphology, while the dye adsorption was studied at different concentrations, contact times, and solution temperatures for equilibrium, kinetics, and thermodynamics, respectively. The surface morphology of activated carbon becomes more porous when NaCl concentration for activation increases. The textural analysis shows a greater specific area of 330 m 2 /g for activated carbon by NaCl activation at a mass ratio of 0.5, while char exhibits the magnitude of only 68.8 m 2 /g. However, the latter exhibits the best adsorptive performance for methylene blue. The char displays a greater pore size of 4.7 nm, while all activated carbons are relatively microporous, thus inhibiting the smooth diffusion of dye molecules.

Abstract This study investigates the specific capacitance and electrochemical properties of a charge-transfer (CT) complex formed between 4,4′-bipyridine (BPy) and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ), focusing on its potential application as a redox-active component in advanced energy storage systems. A comprehensive series of electrochemical analyses was conducted to elucidate the electronic interactions and capacitive behavior of BPy in the presence of DDQ. Cyclic voltammetry (CV) revealed enhanced pseudocapacitive behavior, attributed to synergistic charge-transfer interactions between the nitrogen centers of BPy and the electron-deficient carbonyl groups of the nonequivalent derivative. The presence of C≡N and Cl substituents on the quinone ring was found to significantly influence the redox potentials and modulate the π–π* and n–π* charge-transfer processes, thereby affecting the electron density distribution within the molecular complex. Notably, the BPy–DDQ complex exhibited a high specific capacitance, reaching up to 114 F/g at a scan rate of 0.4 V/s, which is ascribed to enhanced charge delocalization and improved interfacial conductivity. Morphological analysis using scanning and transmission electron microscopy (SEM and TEM) further revealed the nanostructured features of the CT complex. These findings highlight the potential of BPy–DDQ complex as tunable, redox-active materials for next-generation supercapacitors and other electrochemical energy storage applications.

Abstract Chalcones were experimentally investigated for their ability to act as antioxidants and as xanthine oxidase inhibitors in vitro and in silico. The antioxidant ability of chalcone (benzylideneacetophenone, A) and 7 chalcone derivatives (1-phenyl-3(benzodioxolyl)-2-propen-1-one, B; 4’-nitro-4-dimethylaminochalcone, C; 4-nitro-4-methoxychalcone, D; 1(4’-nitrophenyl)-3(1,3-benzodioxolyl)-2-propen-1-one, E; 1-phenyl-3(γ-benzopyranoyl)-2-propen-1-one, F; 1-(4’-nitrophenyl)-3(γ-benzopyranoyl)-2-propen-1-one, G; 4-dimethylaminochalcone, H) was evaluated spectrophotometrically utilizing three methods: DPPH, copper chelation, and hydrogen peroxide scavenging. Also in vitro xanthine oxidase inhibitory activity and molecular docking using computer simulation were carried out. In the DPPH radical scavenging, samples A, B and G showed higher percentages of inhibiting DPPH as compared to the standard antioxidant gallic acid. The copper chelating ability of the compounds indicated that samples A, C, and F chelate copper efficiently than EDTA. The percent of hydrogen peroxide scavenging by chalcones indicated that samples C, D, G, and H are better antioxidants. Also, the in vitro xanthine oxidase inhibitory activity of chalcones showed that samples inhibited the enzyme but not as high as the reference drug allopurinol. The molecular docking studies revealed that samples C, E, F, and G had higher docking scores of -7.98, -8.51, -8.67 and -10.07, which were higher than -7.59 kcal/mol for allopurinol. Therefore, samples C, E, F, and G showed antioxidant and in vitro xanthine oxidase inhibition as well as better docking values. These results made these chalcones promising targets against xanthine oxidase or gout.

Abstract Nine substituted styryl 4-bromophenyl ketones were synthesized by potassium hydrogen phthalate (KHC 6 H 4 O 4 ) assisted crossed-aldol condensation of 4-bromoacetophenone and benzaldehydes in stirring method. This method yields more than 80 % product. In this condensation, the effect of solvents was studied. The purities of these enones were analyzed by their data reported earlier in literature. The molecular structure of 4-bromophenyl chalcones was investigated using Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory. The simulations provide insights into total energy, frontier molecular orbitals (HOMO and LUMO), and molecular electrostatic potential (MEP) surfaces. Molecular docking analysis of 4-bromophenyl chalcones against D-glutamate ligase (PDB ID:1UAG) bacterial protein that gives highest binding affinity value -6.63 with the compound 1c. ADMET results support the further development of pharmacologically active drugs. The enzyme target prediction ligand-based method demonstrates 4-bromophenyl chalcone derivatives ( 1a-i ) effective inhibitors of oxidoreductase, kinases, and proteases enzymes. These findings revealed 4-bromophenyl chalcone derivatives as potential candidates for therapeutic applications.

Abstract The properties and stability of six octahedral cobalt(II) complexes were evaluated by means of DFT computations. Three types of ligands were assigned: heterocycles like 1,3-thiazole and 1,2,4-thiadiazole (unsubstituted, and substituted with amine and hydrazine groups, respectively), water molecules and chlorine. The results suggest that the major influence on the chemical properties of the complexes is given by the substituents, and only in a small extent by the heterocycle type. Taking into account the major health issue of the antibiotic resistance, the design of new compounds with antibacterial properties has attracted an increased interest. In this regard, the antibacterial activity of the proposed cobalt complexes has been evaluated by means of molecular docking. Three receptors have been employed, namely S. aureus tyrosyl-tRNA, E. coli DNA polymerase II, and Methicillin-resistant S. aureus , a panthetonate synthetase. The results show that the best results have been obtained for the complexes where the heterocycle is substituted with hydrazine group, followed by the amino-substituted ones.

Abstract This research investigated the extraction, isolation, and characterization of natural dyes from Persea americana leaves for application on polyamide fabrics. The solvent extraction process was optimized through Response Surface Methodology using a Central Composite Design (RSM-CCD), while techniques such as Vacuum Liquid Chromatography (VLC) and preparative High-Performance Liquid Chromatography (HPLC) were applied for dye isolation and purification. Characterization techniques like UV-Vis spectrophotometry, HPLC, FTIR, and NMR spectroscopy were used to identify the compounds responsible for the dyes’ colouring properties. The study evaluated physical properties such as light fastness, wash fastness, perspiration fastness, and dry and wet rubbing fastness on polyamide fabrics. Optimal dye extraction conditions were found to be 55.6 ℃ over 3 hours. UV-Vis spectrophotometry revealed the presence of chromophores like conjugated systems in the dye fraction (VLC 13), while HPLC identified key compounds, such as quercetin and isoquercetin. FTIR spectroscopy detected functional groups typical of natural dyes, such as O-H, C-O-C, and C-O, while NMR spectroscopy confirmed the structures of two key constituents (quercetin and isoquercetin) of the dye. Mordanted fabrics showed deeper colour strength and improved fastness ratings ranging from fair to excellent (4-8 for light fastness, 2-4 for wash fastness and 2-5 for others). In contrast, unmordanted fabrics exhibited lower ratings (3-6 for light fastness, 2-4 for others, and 1-4 for rubbing fastness). These findings highlight the potential of utilizing Persea americana leaves, an often-underutilized agricultural by-product, to create bio-based textile treatments that promote green chemistry and sustainable manufacturing.

Abstract Bexarotene (Bex), a selective retinoid X receptor (RXR) agonist with established anticancer activity, is clinically constrained by poor aqueous solubility and unfavorable pharmacokinetics. This study aims to explore structural modification through the synthesis of Bex ester derivatives in order to improve physicochemical stability and expand its pharmaceutical applicability. Conventional esterification of Bex with thionyl chloride (SOCl 2 ) produces numerous byproducts, which complicates purification and reduces yield. To overcome these challenges, an alternative and optimized synthetic route is applied, utilizing oxalyl chloride in primary alcohol media to generate four Bex esters: methyl (E1) and ethyl (E2), which are previously reported compounds, and two novel derivatives, propyl (E3) and butyl (E4). Reaction progression and purity are monitored by thin-layer chromatography (TLC), while the final products are isolated under controlled vacuum evaporation conditions. Structural confirmation and spectral profiling are performed using attenuated total reflectance Fourier-transform infrared spectroscopy (ATR-FTIR) and ultraviolet-visible (UV-Vis) spectroscopy. The IR spectra reveal characteristic carbonyl signals near 1717 cm⁻¹, confirming ester bond formation, while UV-Vis measurements demonstrate preserved electronic transitions of Bex with absorption maxima around 204 and 262–264 nm. A validated UV-Vis method for quantitative determination of Bex shows excellent linearity (R² = 0.9976), precision (RSD < 0.64%), and sensitivity (LOD = 0.3 μg/mL). The synthesized esters display distinct solubility profiles and yields up to 81.5%, highlighting the relevance of this approach as a cleaner and more efficient alternative to conventional routes. These results establish a versatile synthetic platform and open avenues for future studies focused on advanced Bex derivatives, prodrug design, and improved drug delivery strategies.

Abstract The third most prevalent neurological condition in the world is epilepsy. It has become a major concern for both medicine and public health in recent years. Currently, there are many approved therapies to address epilepsy diseases, but most of them are often associated with undesirable effects. Recent studies have pointed out the advantages of Acetylcholine Esterase Inhibitors (AChEIs) in the treatment of epilepsy with their ability to modulate cholinergic transmission and neuroprotective effects. However, AChEIs have adverse drug effects, necessitating the design of a novel drug. Flavonoids have emerged as promising alternatives in neuropharmacology due to their reported positive role in cognitive dysfunction, learning, and memory deficits. Thus, we aimed to identify the potential Acetylcholine Esterase (AChE) inhibitory activity of kanzonol B. The molecular docking simulation was used in the current in silico investigation to evaluate kanzonol B’s capacity to bind with Torpedo californica AChE (TcAChE). Additionally, ADMET screening was performed on kanzonol B to forecast its pharmacokinetic characteristics. According to our findings, kanzonol B exhibited a considerable binding affinity (-10.58 kcal/mol) against the TcAChE enzyme. It also complied with the drug-likeness characteristics and Lipinski’s RO5. The standard drug donepezil had a binding affinity of -11.73 kcal/mol. But both donepezil and kanzonol B interacted with ARG289, PHE331, PHE288, TRP84, PHE330, ILE287, SER286, TYR334, GLY441, HIS440, and PHE290. According to these computer studies, kanzonol B may have a therapeutic use for epilepsy as a strong AChE enzyme inhibitor. Therefore, to confirm the encouraging findings of the current in silico work, we advise more experimental research.

Abstract This paper presents a statistical approach to water pollution analysis and forecasting based on time series data collected from a section of the Nistru River near Olănești, Republic of Moldova. The study focuses on three key pollutants: ammonia nitrogen, total phosphorus, and mineral phosphorus, using the values of concentrations recorded in 2019-2023. Descriptive statistics and exploratory visualizations were used to assess the variability, central trends and potential exceedance of maximum allowable concentrations (MACs). The forecasting methodology is based on the AutoRegressive Integrated Moving Average (ARIMA) model, widely recognized for its efficiency in modeling univariate time series with time dependence. The individual ARIMA models have been fitted and validated for each pollutant and the forecasts have been extended to the year 2026. The proposed methodology supports both environmental decision-making and early warning systems by integrating robust statistical models with domain-specific knowledge.

Abstract A chronic metabolic disease characterized by persistently elevated blood sugar levels, diabetes mellitus is typically caused by inadequate insulin synthesis or function. Because natural monosaccharides and carbohydrates such as D-glucofuranose share structural similarities, they present a promising foundation for the development of antidiabetic drugs. 3- O -Acyl derivatives were produced by the unimolar one-step acylation of D-glucopyranose. Computational methods were used to investigate the potential antidiabetic effects of D-glucofuranose ( 1 ) and its derivatives ( 2-9 ). The frontier molecular orbital (FMO) characterizes reactivity by analyzing the energy difference between the HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) orbitals, whereas the electrostatic potential map (MEP) shows the charge distribution of a molecule, highlighting regions prone to electrophilic and nucleophilic interactions, and global reactivity indicators such as hardness, softness, and electrophilicity characterize a molecule's overall reactivity, which is the outcome of density functional theory (DFT) calculations to optimize the molecule's stable geometric configuration. To estimate the binding affinities and interaction patterns, molecular docking experiments were conducted with human glucokinase (PDB IDs: 3IMX and 1V4S). Compound 7 exhibited the highest binding affinities (-9.0 and -8.2 kcal/mol) and formed persistent interactions with the TRP99, HIS218, VAL62 and IEL211 residues in the glucokinase active site. ADMET estimates were used to evaluate drug similarity, pharmacokinetics and toxicity profiles. In silico tests via PASS prediction against bacteria and fungi revealed that the compounds containing D-glucofuranose derivatives had outstanding antibacterial and antifungal effectiveness. Overall, these results show that D-glucofuranose derivatives have the potential to be lead molecules for glucokinase regulation and offer a logical framework for further validation in vitro and in vivo .