Journal of the Iranian Chemical Society最新文献

A hydrazone Schiff base compound, N'-(4-hydroxy-3,5-dimethoxybenzylidene)-1-(2-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbohydrazide (SGHZN), was synthesized, and its crystal structure was elucidated using X-ray diffraction, while IR, NMR, and LC/MS-QTOF methods provided additional characterization of SGHZN. The geometry of the compound, as determined from the X-ray experiment, has been analyzed using Hartree–Fock and density functional theory methods with the 6–311 +  + G(d,p) basis set. The results demonstrate that the calculated data accurately reproduce the structural features of the compound. The analysis of the structure also included MEP, FMO, energy frame work, and Hirshfeld surface evaluations. Furthermore, this research examined both thermal characteristics and the nonlinear optical properties. The ADMET properties of the compound were evaluated using ADMETlab 3.0 to assess its drug-like characteristics. AutoDock 1.5.7 [20] was used for docking simulations.

Two covalent organic framework materials based on rigid spirobifluorene units, DbSp-COF and BbSp-COF, were designed and synthesized for efficient capture of gaseous and solution phase iodine. Both DbSp-COF and BbSp-COF exhibit excellent thermal stability, retaining 77% and 90% residual mass at 800 °C, respectively. The materials show strong hydrophobicity with contact angles greater than 100°. Under 80% humidity, both DbSp-COF and BbSp-COF maintain over 85% of their adsorption performance. Under simulated nuclear fuel reprocessing conditions (75 °C, atmospheric pressure), the saturated adsorption capacities of DbSp-COF and BbSp-COF for gaseous iodine are 4.73 g·g⁻¹ and 4.48 g·g⁻¹, respectively. In a 500 mg·L⁻¹ iodine solution in cyclohexane, their maximum adsorption capacities are 569.3 mg·g⁻¹ and 585.7 mg·g⁻¹, respectively. Characterization results indicate that the adsorption mechanism involves charge transfer between iodine molecules and π-conjugated frameworks, forming I₃⁻/I₅⁻ polyiodides. After four cycles, the adsorption capacity decreases by less than 15%, highlighting their potential application in radioactive iodine treatment.

Nowadays energy crisis is a big challenge due to fast depletion, increased consumption and swift increase in human population. Moreover, hydrocarbon-based fuels are responsible of increasing environmental pollution. Biofuel particularly biodiesel has got attention as alternative and clean fuel. Raw source of biodiesel and catalyst designing are important deciding factor for commercialization. In the present study, cobalt oxide/neodymium oxide (CoO/Nd₂O₃) nanocomoposite was synthesized by using the controlled hydrothermal approach followed by calcination. Analytical techniques, such as FTIR, XRD, SEM, and EDX, were utilized to investigate the functional, structural, morphological properties and elemental features of the produced nanocomposite, respectively. The peaks appeared at 661.94, 630.39, and 420.06 cm⁻¹ represent the Co–O, Nd–O and Nd–OH, respectively. The presence of diffraction peaks of both CoO and Nd₂O₃ in XRD pattern represent the formation of nanocomposite. Irregular or rod-like morphology was observed in SEM images. As an energy crop and non-edible nature, Pongamia pinnata’s oil was used for production of FAMEs (fatty acids methyl esters) commonly known as biodiesel. The CoO/Nd₂O₃ nanocomposite was used as a heterogeneous catalyst in transesterification reaction to produce FAMEs. The spectroscopic analysis such as FTIR and NMR (¹H and ¹³C) were used to comprehensively characterize the biodiesel. The emergence of new peak at 1190 cm⁻¹ indicated methoxy methyl (–OCH₃) group representing the formation of FAMEs. Proton nuclear magnetic resonance (¹H-NMR) spectrum shows that 91% of the triglycerides were converted to their FAMEs. The biodiesel composition was identified by GC–MS analysis in which nine different types of FAMEs (saturated such as methyl esters of palmitic, arachidic, behenic and lignoceric acids and unsaturated such as methyl esters of palmitoleic, linoleic, gondoic, erucic, nervonic acid) were found. The highest biodiesel production yield was obtained at optimized oil-methanol molar ratio of 1:18, and catalyst concentration of 1.5 wt%. The physical fuel parameters such as acid number, kinematic viscosity and density were determined as 0.28 mg of KOH/g, 6.98 cSt and 0.85 g/cm³, respectively, which fall within ASTM limits.

We present the synthesis of a novel series of tri-substituted methane (TRSM) derivatives via an efficient one-pot, three-component reaction. This reaction combines 4-hydroxybenzo[h]quinolin-2(1H)-one, aromatic aldehydes, and 1,3-dimethyl-6-aminouracil, catalyzed by L-proline in ethanol. Our primary aim is to create a new TRSM scaffold by incorporating diverse pharmacophore moieties into a unified structure, providing a foundation for future drug discovery and medicinal chemistry studies. Key advantages of this approach include the use of an organocatalyst, a streamlined experimental process, and the absence of toxic byproducts. Notably, the methodology eliminates the need for time-consuming column chromatography, offering a cleaner, more efficient synthesis. The chemical structures of the products were confirmed through IR, NMR, mass spectrometry, and elemental analysis, validating the successful formation of the desired derivatives.

The synthesis of a Schiff base ligand 5-(((7-chlorobenzo[d]thiazol-2-yl)imino)methyl)-2-methoxyphenol (L) derived from the condensation of 5-amino-1,3,4-thiadaizole 2- thiol and 3-hydroxy-4-methoxy benzaldehyde and its Cu(II), Co(II), Mn(II), Ni(II), and Zn(II) metal complexes in 2:1 stoichiometric ratio (2HL:M). The formation of the ligand and its metal complexes were evaluated using MS technique, FTIR, UV–visible, ¹H-NMR, ¹³C-NMR, and thermogravimetric analysis. Molecular docking studies were conducted using AutoDock 4.2 to predict the binding affinity and interaction of L and its metal complexes with potential biological targets. The larvicidal activity of L and its metal complexes was evaluated by exposing larvae to various concentrations of the compounds. The mortality rates of the larvae were determined after 24 h of exposure. The Cu(II) complex exhibited the most effective larvicidal activity, with a mortality rate of 66%. The survival rate of the larvae exposed to the Cu(II) complex was only 34%, indicating its high toxicity. The free Schiff base ligand showed moderate larvicidal activity with a mortality rate of approximately 50%, meaning roughly half of the larvae survived. This suggests that while L is somewhat effective, its larvicidal activity is significantly enhanced upon metal coordination, especially with Cu(II).

Photocatalytic water splitting has emerged as a pivotal strategy to tackle global energy crises and environmental degradation by producing clean hydrogen. In this study, a novel Cu₂O/CuO/C composite photocatalyst was prepared from cupric nitrate trihydrate and 1,3,5-benzenetricarboxylic acid via the two-step solvothermal-calcination method as the photocatalyst for hydrogen evolution. Advanced characterization techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), ultraviolet–visible diffuse reflectance spectroscopy (UV–Vis DRS), transient photocurrent responses, electrochemical impedance spectroscopy (EIS), linear sweep voltammetry (LSV), and Mott-Schottky test, confirmed the composite's excellent visible and near-infrared light absorption and Z-scheme heterojunction architecture. Its remarkable performance originates from the effective p-n heterojunction formed between Cu₂O and CuO. Upon a 300 W xenon lamp (350 < λ < 780 nm) illumination, photogenerated electrons and holes are produced in Cu₂O and CuO, respectively. Electrons from the conduction band (CB) of CuO migrate to the valence band (VB) of Cu₂O, recombining with holes. This mechanism not only enhances charge separation and extends carrier lifetime but also preserves the strong reducing capability of Cu₂O, significantly boosting photocatalytic activity. The composite achieved a hydrogen production rate of 511.07 μmol/(g h). Notably, it retained stable performance over three consecutive cycles without significant activity loss, demonstrating robust durability. These findings highlight the potential of Cu₂O/CuO/C Z-scheme heterojunctions as efficient, stable photocatalysts for sustainable hydrogen evolution.

In this study, thiophene carboxamide derivatives were synthesized and structurally confirmed using NMR, FT-IR, UV–visible, and ESI–MS techniques. Their anti-inflammatory and anti-diabetic activities were assessed through in vitro assays, while molecular docking was used to evaluate interactions with key enzymes (1-HNY, 1-PGG, and 4-COX). Additionally, DFT calculations provided insights into electronic structure, molecular electrostatic potential, and reactivity patterns. The compounds showed significant inhibition in biological assays, correlating well with binding affinities and charge distribution analyses. Structure–activity relationships were supported by frontier molecular orbital analysis, highlighting the influence of electron-donating and withdrawing substituents. The integration of experimental and computational analyses highlights these derivatives as promising candidates for therapeutic development.

The aim of this work was focusing on comparison study through photo-Fenton-like catalysts. The effect of Iron III was investigated in two different cases by using layered double hydroxide of MgAl and MgAlFe in which were synthesized by co-precipitation method. In this sense, adsorption and photocatalytic degradation were examined to measure the performance of each catalysts for Congo red removal. The physic-chemical properties of MgAl and MgAlFe were characterized by X-ray diffraction (XRD) scanning electron microscope (SEM), Brunaur-Emmet-Teller (BET), Fourier transformed infrared (FTIR) spectra, thermogravimetric analysis TGA, and point of zero charge (PZC). Our results demonstrate higher adsorption and degradation at naturel pH by MgAlFe compared to the MgAl. Meanwhile, the time dependence of Congo red was well fitted by pseudo-second-order model with R² > 0.999. The most accurate isotherm was Freundlich with R² > 0.999. The operated parameters confirm that the best degradation was at acidic pH, and at natural pH respectively for MgAl and MgAlFe. In conclusion, the results obtained suggest that the heterogeneous photo-Fenton-like has excellent properties and the ability to remove Congo red in both cases adsorption and photocatalytic degradation.

Cetuximab and Tocilizumab are significant therapeutic monoclonal antibodies used in the treatment of head and neck malignancies and severe COVID-19 pneumonia, respectively. Given their potential interaction with peanut lectin, patients receiving these therapies should avoid consuming peanuts. In this study, we present a comprehensive multimodal approach using matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS), high-resolution mass spectrometry (Q-IMS-TOF MS), and size exclusion chromatography to investigate the interactions between these antibodies and lectin derived from peanuts. The role of glycan structures in mediating these interactions was analyzed. For Cetuximab, the glycans identified included G0F, G1FN, G2F, G0, G1, G2, G0N, G1N, M5, and M6. Among these, G1, G2, and M6 were not involved in binding with peanut lectin. In Tocilizumab, the glycans G0F, G1F1, G1FN, G0, G1, G2, G0N, G1N, M5, and M6 were detected, but only G0F, G1F1, and G0 participated in lectin interaction. This detailed glycan analysis provides valuable insights into the specific glycan-mediated binding mechanisms between monoclonal antibodies and lectins, which may inform future therapeutic strategies and dietary considerations for patients undergoing antibody treatments.

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