Journal of the Iranian Chemical Society最新文献

Arsenic and its compounds are known to be carcinogenic, mutagenic and teratogenic in nature. Arsenic contamination, particularly As (III), in drinking water has adverse effects on human health. In the present study a simple, rapid, cost effective, eco-friendly and sensitive spectrophotometric method has been developed for the determination of arsenite [As (III)]. The method is based on the reaction of arsenite with a slight excess of N-bromosuccinimide (NBS) and the unconsumed NBS is subsequently determined by the decolourization of Rhodamine-B dye at 555 nm, from which the amount of consumed NBS is obtained. The amount of consumed NBS reflects the concentration of arsenite. The effects of various experimental parameters including pH, time, temperature, amounts of oxidant and dye were studied and optimized. Beer’s law was found to obey in the range 0.05–1.0 µg mL^‒1. The molar absorptivity and Sandell’s sensitivity were found to be 3.0529 × 10⁴ L mol^‒1 cm^‒1 and 4.075 × 10^‒4 μg cm^‒2, respectively. The method exhibited a detection limit of 0.0028 μg mL^‒1 and a limit of quantification of 0.0087 μg mL^‒1. The method was successfully applied for the determination of As (III) in tap water, ground water, river water, pond water and steel plant discharge water samples.

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The study’s objective was to assess the efficacy of the infrared (IR) spectrophotometric method for quantifying rutin in a given sample. The methodology involved generating IR spectra of rutin and utilising the C = O band at 1634.37 for the quantitative analysis by determining the area under the curve (AUC). This approach offers an alternative to analytical methods that require expensive, environmentally harmful organic solvents. The study also evaluated the method’s environmental impact and sustainability by using measures such as the Complex Green Analytical Procedure Index, the Analytical Greenness Calculator, and the red-green-blue algorithm tool. We developed an infrared (IR) spectroscopic method that employs a simple methanol-based sample preparation technique. Furthermore, the method exhibited a linear range of 5–30 µg/mL, and statistical analysis showed a p-value of < 0.001 at the 95% confidence level, indicating high reliability and accuracy. The evaluation was conducted in accordance with the Q2R1 ICH guideline, confirming that the method is suitable for routine quality control analysis without pre-extraction using green infrared (IR) spectroscopy. In conclusion, the study successfully demonstrated the capability of IR spectrophotometric techniques to accurately quantify rutin, which aligns with the principles of green-and-white analytical chemistry.

In this work, a composite material consisting of copper oxide nanoparticles (CuONPs) and reduced graphene oxide (rGO) was fabricated by a two-step reduction method. The CuONPs-rGO composite material was characterized by fourier transform infrared spectroscopy (FTIR), transmission electron microscopy (TEM) and electrochemical impedance spectroscopy (EIS). The electrochemical behavior of cilnidipine (CLP) at CuONPs-rGO coated glassy carbon electrode (CuONPs-rGO /GCE) was discussed. The results demonstrated that CuONPs-rGO composite film enhanced the electrochemical activity of the electrode. Additionally, the electrode performance of CuONPs-rGO/GCE was investigated in detail, which exhibited high selectivity and preferable stability since the deviation was less than ± 5%. Within the range from 8.0 × 10⁻⁸ to 3.0 × 10⁻⁵ M, the variation of the peak current increased linearly with CLP concentration. CuONPs-rGO/GCE as a newly electrochemical sensor, it can be employed to detect the content of CLP in pharmaceutical samples. The recovery for CLP detection ranges from 98.44% to 103.57%, indicating that the fabricated CuONPs-rGO/GCE sensor is suitable for the application in pharmaceutical analysis.

In this study, novel deep eutectic mixtures have been prepared using Thymol (Thy) as a hydrogen bond donor (HBD) and Phenol (Ph), Trichloroacetic acid (TriCAA), Guaiacol (Gu), and Vanillin (Van), as hydrogen bond acceptors (HBAs) at suitable molar ratios. The prepared novel deep eutectic solvents were characterized by measuring their physical properties, such as freezing point, density, sound velocity, viscosity, conductivity, surface tension, and refractive index, with the variation of temperature in the range of 20 °C to 60 °C. Their chemical structures, purity, and interactions between HBAs and HBD were studied by using ¹H and ¹³C NMR and FTIR techniques. The experimental values of prepared novel deep eutectic mixtures that have been investigated in this work can be useful for extracting natural compounds due to the hydrophobicity of novel deep eutectic solvents.

An integrated computational strategy combining molecular docking, molecular dynamics (MD) simulations, MMGBSA binding free-energy calculations, and ADMET prediction was employed to investigate the inhibitory potential of cystodytins A–K against TGFβR1. The docking workflow was validated by re-docking the co-crystallized ligand QMY, achieving excellent agreement with the experimental structure (RMSD = 0.101 Å). Docking results revealed consistently favorable binding affinities across the cystodytin series, with cystodytin D (4), followed by cystodytins F (6) and G (7), ranking highest and displaying affinities comparable to the reference ligand. Key interactions were primarily mediated by hydrogen bonding with Tyr249 and Asp351, supported by extensive hydrophobic contacts within the ATP-binding cleft. Subsequent 500 ns MD simulations confirmed the dynamic stability of the selected TGFβR1–ligand complexes, as evidenced by stable RMSD, RMSF, and compact protein conformations. MMGBSA analysis indicated strongly favorable binding free energies, with compound 6 exhibiting the most stable binding dominated by van der Waals interactions. In silico ADMET evaluation suggested acceptable drug-likeness and favorable oral absorption, particularly for compounds 6 and 7. These findings highlight cystodytins F and G as promising scaffolds for TGFβR1 inhibition and warrant further experimental investigation.

Ensuring access to clean and safe drinking water is essential for public health and sustainable development. However, rapid population growth, industrialization, and environmental pollution have placed increasing pressure on freshwater resources. Conventional water purification technologies, such as reverse osmosis and ultrafiltration, face limitations including high energy requirements, membrane fouling, and restricted contaminant selectivity. Carbon nanotube membranes have emerged as a promising alternative due to their unique nanoscale architecture, which facilitates rapid and selective water transport while effectively removing impurities. This review also highlights key challenges associated with CNT membranes, including large-scale production, cost-effectiveness, and long-term operational stability, and explores potential solutions through material innovations and advanced fabrication techniques. With continued research and technological development, CNT membranes offer the potential to transform water treatment by providing a sustainable, energy-efficient approach to addressing global water scarcity.

Degradation of 2, 4-Dichlorophenol (2, 4-DCP), a major endocrine-disrupting chemical, was carried out by sonication at 40 kHz in the presence of CCl₄, H₂O₂, NaCl, Na₂SO₄, and ZnO nanoparticles. The decomposition of 2, 4- DCP was carried out at pH 2, 4.43, and 8 in the presence and absence of the additives above. The synthesized ZnO nanoparticle was characterized by UV and TEM. The concentration of the sonicated products was measured from the absorbance of a visible UV spectrophotometer. The degradation was also characterized by the FTIR. The experimental result showed that the degradation rate increased with the addition of additives. It was also found from the results that the increased sonication time and increased doses of additives favored the degradation. The synthesized ZnO nanoparticle improved the rate of decomposition of 2, 4-DCP. Maximum degradation of 2, 4-DCP was found in the presence of H₂O₂. The degradation followed the order of H₂O₂> CCl₄> ZnO> Na₂SO₄> NaCl. In addition, the degradation of 2, 4-DCP is also higher at pH 4.43 compared to the adjusted pH 2 and pH 8.

In this study, the electrochemical oxidation of p-phenylenediamine in the presence of p-toluenesulfinic acid as a nucleophile was studied using cyclic voltammetry and controlled-potential coulometry. The results indicate that the electrogenerated p-benzoquinonediimine is unstable and hydrolyzed, but in the presence of p-toluenesulfinic acid, the p-benzoquinonediimine reacts with it and via an, EC mechanism, a new diphenylsulfone species is produced. This work provides a facile and environmentally friendly reagent-less electrochemical method for synthesis of a new diphenylsulfone derivative in aqueous solution with good yield. The effect of the protonation of p-benzoquinonediimines (1H₂ox²⁺ and 3bH₂²⁺) on the hydrolysis reaction was investigated using computational analysis. It was shown the charge of the reaction site and N = C bond order (WBIs) are effective on the hydrolysis reaction.

As phenol serves as a crucial raw material in chemical production, the extraction of phenol from model coal tar presents significant economic advantages and technical value. In this study, [Choline chloride: oxalic acid] ([ChCl: OA]), [Choline chloride: malonic acid] ([ChCl: MA]), and [Choline chloride: glutaric acid] ([ChCl: GA]) were prepared and used as extractants to extract phenol. The calculated values of the molar volume, molar surface Gibbs energy, and molar electrical conductivity for all DESs in this study were obtained based on the experimental data of thermodynamic properties. The extraction performance and mechanism of phenol by these DESs as extractants were further investigated. Under the optimized extraction conditions, the maximum efficiency for extracting phenol by [ChCl: OA] was achieved at 98.59%, and the phenol extraction efficiency (EE) reached 97.74% after four repeated cycles. In terms of the COSMO-RS method and molecular dynamics (MD) simulation, the extraction mechanism of phenol by these DESs were investigated.

This paper systematically reviews the latest progress of inclusion technology as a key branch of supramolecular chemistry. Firstly, it elaborates on its theoretical basis based on molecular recognition and non-covalent interactions, as well as thermodynamic and kinetic principles. Subsequently, it detailedly analyzes the structural characteristics, inclusion behaviors and performance comparisons of five typical macrocyclic host molecules: cyclodextrins, calixarenes, cucurbiturils, crown ethers, and pillararenes. Unlike previous reviews that usually focus on a single category of macrocyclic molecules or a narrow application field, this work innovatively achieves a cross-domain integration of their structural-property relationships and practical applications across pharmaceuticals, pesticides, and veterinary drugs, while also linking basic theoretical research with cutting-edge industrial demands. Focusing on the application scenarios of pharmaceuticals, pesticides, and veterinary drugs, it emphasizes the extensive application examples and research frontiers of inclusion technology in fields such as drug delivery, monitoring, environmental science, and materials science. Finally, the current challenges faced by this technology are analyzed, and its future development directions in intelligent materials, precision medicine, and sustainable development are prospected.