Journal of the Iranian Chemical Society最新文献

The development of low-cost and sustainable adsorbents for dye removal is a critical step toward efficient wastewater treatment. In this study, activated carbon (ACZS) was synthesized from Ziziphus seed waste (ZS) via H₃PO₄ chemical activation under different acid-to-biomass ratios (0.5:1–3:1 w/w) and activation temperatures (300–600 °C). The optimal conditions (2:1 ratio at 400 °C) yielded activated carbon with an amorphous structure, a BET surface area of 33.44 m²/g, and a porous morphology, which contributed to its high adsorption performance. The characterization techniques used in this study include Field Emission Scanning Electron Microscopy (FESEM), Energy-Dispersive X-ray Spectroscopy (EDX), Fourier Transform Infrared Spectroscopy (FTIR), Brunauer–Emmett–Teller (BET) analysis, X-ray Diffraction (XRD), and High-Resolution Transmission Electron Microscopy (HRTEM). Batch adsorption experiments revealed that removal efficiency was strongly influenced by pH, initial dye concentration, adsorbent dose, contact time, and temperature. The maximum adsorption capacity was 566.92 mg/g, with a removal efficiency of 94.23% at pH 6 and a crystal violet (CV) concentration of 200 mg/L. Adsorption performance decreased with increasing temperature and higher dye concentrations, but improved with increased adsorbent dosage and extended contact times. Isotherm analysis showed that the adsorption followed the Freundlich model, indicating multilayer adsorption, while the pseudo-second-order model best described kinetic data. Thermodynamic parameters (ΔH, ΔG, ΔS) confirmed that the adsorption process was exothermic and spontaneous. Furthermore, molecular dynamics (MD) simulations demonstrated that CV molecules predominantly interact with the carbon surface through Van der Waals forces in a parallel orientation, supporting a physisorption mechanism. The high efficiency, reusability, and absence of secondary pollution highlight ACZS as a scalable and sustainable solution for treating dye-contaminated wastewater.

This study investigated the potential application of raw potato peels (RPP) for the effective removal of Pb²⁺ and methylene blue (MB) ions from aqueous solutions. The optimal conditions for Pb²⁺ removal were determined to be an initial concentration of 800 mg/L, an adsorbent dose of 0.2 g, a contact time of 100 min, and a pH of 6.07. The most favorable conditions for the adsorption process of methylene blue (MB) were found to include an initial concentration of 400 mg/L, a 0.2 g adsorbent amount, a contact duration of 100 min, and a solution pH adjusted to 6.09. The optimal operating conditions for RPP were determined using 25-mL solutions. Pb²⁺ ion removal capacities in RPP were determined to be 78.74, 92.59, and 104.16 mg/g at varying temperatures of 298 K, 308 K, and 318 K, respectively. Under the same conditions, MB uptake was recorded as 67.56, 75.75, and 90.09 mg/g. Further examination into the adsorption kinetics indicated that the experimental data were consistent with the pseudo-second order model for RPP. Thermodynamic analysis demonstrated that the adsorption of Pb²⁺ and methylene blue (MB) onto the raw potato peel was spontaneous, as indicated by negative Gibbs free energy (ΔG^o) values, and endothermic in nature, supported by positive enthalpy change (ΔH^o), suggesting increased adsorption capacity at higher temperatures.Overall, the results suggest that raw potato peel (RPP) is a highly effective and environmentally benign adsorbent for the removal of Pb²⁺ and methylene blue (MB) from aqueous media.

For a virus to persist, it must undergo mutations. Viruses change with their environment to multiply quickly from one host to another. Researchers design chemical compounds that can destroy the virus using computer simulations. A series of twelve novel heterocyclic thiazolidinone derivatives (4a-l) were synthesized upon reaction of aromatic aldehyde (vanillin) with an equimolar quantity of different substituted of aromatic amine (2-phenyl-ethylamine) in the presence of twice the molar amount of mercaptoacetic acid. The titled compounds were characterized by IR, ¹H, ¹³C NMR and MS spectral analysis. Molecular docking analysis was performed with target protein using the AutoDock Vina software. The new compounds of 2-(4-hydroxy-3-methoxyphenyl)-3-phenethyl-thiazolidin-4-one and their derivatives showing better activity than Efavirenz, binding energy for standard drug was − 8.3 kcal/mol while binding energy for all compounds (4a-l) were found to be good, ranging from − 10.54 to -9.07 kcal/mol. Further, Protox-2, SwissADME and pcKSM servers were used for ADME and toxicity profiling. In DFT analysis, using B3LYP/6-311G basis levels we predicted the optimized structure and molecular electrostatic potential surface of top hit compound. The stability of the studied compound with target protein was investigated during molecular dynamics analysis at 100ns. DFT calculations suggested that studied compounds showed the lowest gap energy and were chemically reactive.

Rhodamine B is an important chemical compound, used as a tracer in water to investigate the transport, rate, and direction of water flow because of its fluorescent nature. In this study, the combined experimental and computational investigations of Rhodamine B are accomplished to gain insight into its electronic and structural attributes, and FT-IR spectral studies. Its stability and reactivity profile are found to be higher in the solvent phase than in the gas phase based on DFT analysis. Furthermore, the charge analysis, including Mulliken and APT, and molecular electrostatic potential analysis, confirms the carboxyl group as the most reactive component.

TiO₂ NPs are synthesized using thymus vulgaris leaf extract and then used as nano-sorbent surfaces to remove PHE, PNP, and PMP from water-based systems. The operational parameters affecting water treatment efficiency including sorbent dose, pH, agitation time, temperature, and adsorbate initial concentrations were investigated and adjusted. The maximum PHE, PNP, and PMP removal were 95%, 72.17%, and 87.88%, respectively. Adsorption kinetic and isotherm studies proved that the adsorption data obeyed the pseudo-2nd order kinetic and Temkin isotherm model. In addition, the adsorption thermodynamic investigation demonstrated that the adsorption process was spontaneous and exothermic; the adsorption thermodynamic investigation demonstrated that the adsorption process was spontaneous and exothermic, with an increase in randomness at the solid–solution interface compared to the initial state. Based on the various results obtained by DFT studies, it can be concluded that TiO₂ NPs can interact effectively with phenolic compounds (PHE, PMP and PNP). As a result, TiO₂ NPs have a significant capacity to eliminate these phenolic compounds, making them particularly promising for treatment and decontamination applications.

To obtain new antimicrobial drugs in this study, we present a new synthesis technique for hexahydroquinazoline 1, which undergoes S-alkylation to give the corresponding S-acylic hexahydroquinazoline nucleosides analogues 2–15 after being treated with certain halo alkyl/aryl analogues. Several spectroscopic methods, including infrared, NMR (¹H & ¹³C), mass spectrometry elemental analysis were used to confirm the novel compounds. In vitro, antimicrobial potency suggested that synthesized derivatives exhibited good to high efficacy against tested microorganisms as antibacterial agents against common bacterial strains, such as Gram-positive bacteria, specifically Staphylococcus aureus, Gram-negative bacteria, specifically Escherichia coli, and unicellular fungi, specifically Candida albicans. The S-acylic hexahydroquinazoline nucleosides analogs 3 and 11–13 had superior antibacterial properties higher than that of standard drugs (Streptomycin and Griseofulvin) which exhibited excellent inhibitory potential against standard antibiotics, with IC₅₀ values ranging from 11 µM/mL to 22 µM/mL, and suggesting that they could be useful substitutes for treating bacterial infections. Lastly, these outcomes suggest that S-acylic hexahydroquinazoline compounds can be used as a model in the future to create new antibiotic medications to treat bacterial resistance.

This study reports, for the first time, the synthesis and coordination behavior of a thiazolidine-4-one-5-acetic acid derivative bearing two long hydrocarbon chains, forming stable complexes with Cr(III), Ni(II), and Cu(II). The use of such a sterically demanding ligand, combined with isopropyl alcohol coordination, results in unique distorted octahedral geometries. These findings demonstrate that long-chain thiazolidine-4-one-5-acetic acid ligands can effectively coordinate with transition metal ions. Notably, the complexes display distinct and selective antimicrobial activities, with the Ni(II) complex showing promising antifungal efficacy against C. albicans and the Cu(II) complex exhibiting enhanced antibacterial activity against S. aureus. These findings highlight the potential of long-chain thiazolidine-based ligands in the design of biologically active metal complexes. Incorporating bulky hydrocarbon chains influences the coordination environment and enhances the biological activity of the resulting metal complexes. The selective antifungal and antibacterial properties observed in the Ni(II) and Cu(II) complexes, respectively, suggest that these ligands could be used to develop new metal-based antimicrobial agents. This study thus provides a basis for further exploration of long-chain thiazolidine derivatives in the fields of medicinal inorganic chemistry and drug design.

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This study presents a green and efficient method for synthesizing tertiary alcohols of oxindole-indole hybrids in water from the reaction of isatin and indole derivatives. The reaction only requires 20 mol% of NaHCO₃ as an additive. The process avoids the use of harmful solvents, and the products are isolated without using chromatographic techniques. Some of the compounds exhibited moderate antioxidant activity in DPPH assays. The activity was higher in compounds with electron-donating groups, which aid radical stabilization. The results highlight the value of structural modification and offer a sustainable approach for developing tertiary alcohols as an antioxidant.

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Nickel-copper alloy coating is a promising approach for surface modification due to its functional properties, including corrosion resistance, enhanced catalytic activity, and decorative finishes. The morphology and composition of the coating play a crucial role in its optimal performance. This study investigates the co-electrodeposition of Ni-Cu alloy coatings under different pH values, current modes, and additive conditions. The reduction mechanism was analyzed using cyclic voltammetry (CV), while scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) were employed to appraise the coating’s morphology and the elemental composition, respectively. Cyclic voltammetry revealed that citrate, as a complexing agent, induces a cathodic shift in the reduction potentials of Cu²⁺ and Ni²⁺ ions. However, saccharin adsorption partially mitigates this effect and increases hysteresis, suggesting surface modification and altered electron-transfer kinetics. The extent of hysteresis intensified with pH, attributed to the formation and stabilization of surface hydroxide/oxide layers under alkaline conditions. Deposition rate measurements showed that acidic conditions favor higher growth rates, whereas pH 9 and pulsed modes exhibited lower rates, likely due to surface passivation and diffusion limitation, respectively. Morphological analysis revealed that coating under pulsed current, especially with a duty cycle of 90%, exhibited microcracks, whose distribution and length depended on the electrolyte pH. The incorporation of saccharin refined the grain structure, reduced crack density, and yielded more uniform dense films. Elemental analysis confirmed that the Cu/Ni ratio increases with pH, reflecting the preferential deposition of copper in alkaline media. Overall, these findings demonstrate how electrolyte chemistry, current modulation, and additive adsorption jointly influence nucleation, stress evolution, and final coating quality in Ni-Cu alloy electrodeposition.