Journal of the Iranian Chemical Society最新文献

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Synthesis characterization and invitro biological activities of salen-type ligand and its metal complexes salen型配体及其金属配合物的合成、表征及体外生物活性研究
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-28 DOI: 10.1007/s13738-026-03602-y
R. Jennifer Steffi, F. Paularokiadoss, P. Muthuselvan, Thayalaraj Christopher Jeyakumar
{"title":"Synthesis characterization and invitro biological activities of salen-type ligand and its metal complexes","authors":"R. Jennifer Steffi,&nbsp;F. Paularokiadoss,&nbsp;P. Muthuselvan,&nbsp;Thayalaraj Christopher Jeyakumar","doi":"10.1007/s13738-026-03602-y","DOIUrl":"10.1007/s13738-026-03602-y","url":null,"abstract":"<div><p>The research involved the synthesis of several salen-type metal complexes, CuL, CoL, NiL, and ZnL, prepared from 4-diethylaminosalicylaldehyde (H2L) and 4-nitro-O-phenylenediamine using metal salts and a base. Spectral analysis techniques, including UV-DRS, FTIR, NMR, and ESI–MS, were applied to characterize the ligand and its metal complexes. The DPPH radical scavenging experiment was conducted to test the complexes' antioxidant capabilities. All the complexes and free ligand showed antioxidant properties; however, CoL had greater activity than the rest. The NiL compound had lower activities than the other metal complexes in the DPPH assay. Furthermore, biological studies indicated that the ligand and its complexes exhibited dose-dependent anti-proliferative activity against the MDA-MB-231 breast cancer cell line. The ligand and metal complexes also exhibited broad-spectrum antibacterial activity against <i>E. coli</i>, <i>S. aureus</i>, <i>B. subtilis</i>, and <i>B. cereus</i>, as well as <i>P. aeruginosa</i> and some activity against fungi, including <i>Candida albicans</i>, <i>Aspergillus niger</i>, and <i>Microsporum gypseum</i>, exposing the potential to be utilized as multi-functional antimicrobial agents.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148838144","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sterol-based hybrid nanoparticles loaded with wogonin suppress triple-negative breast cancer through modulation of extracellular matrix remodeling 甾醇基混合纳米颗粒负载沃戈宁通过调节细胞外基质重塑抑制三阴性乳腺癌
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-28 DOI: 10.1007/s13738-026-03600-0
Li Liu, Nan Mei, Yalan Deng
{"title":"Sterol-based hybrid nanoparticles loaded with wogonin suppress triple-negative breast cancer through modulation of extracellular matrix remodeling","authors":"Li Liu,&nbsp;Nan Mei,&nbsp;Yalan Deng","doi":"10.1007/s13738-026-03600-0","DOIUrl":"10.1007/s13738-026-03600-0","url":null,"abstract":"<div><p>Triple-negative breast cancer (TNBC) is one of the most aggressive subtypes of breast cancer and is characterized by early metastasis, poor prognosis, and limited therapeutic options. In this study, a multifunctional sterol-based hybrid nanoplatform, Chol-OH@1@Wog, was developed using microbial-derived sterol Chol-OH as a biocompatible hydrophobic scaffold and the natural flavonoid wogonin (Wog) as the therapeutic cargo. The resulting nanoparticles exhibited favorable physicochemical properties and enhanced the anti-proliferative activity of Wogonin against MDA-MB-231 TNBC cells. Mechanistic investigations revealed that Wog-loaded nanoparticles modulated ECM remodeling-related pathways by suppressing TIMP-1 expression and secretion, regulating the MMP-9/TIMP-1 axis, and influencing EMT-associated molecular changes. In addition, the hybrid platform exhibited optical responsiveness toward representative small-molecule antibiotics, including chloramphenicol and oxazolidinones, suggesting its potential application in molecular recognition and visualization. Collectively, these findings demonstrate that Chol-OH@1@Wog is a multifunctional hybrid nanoplatform integrating drug delivery and molecular sensing capabilities, with potential for regulating tumor microenvironment-associated processes in TNBC treatment.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148838208","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural properties of edaravone tautomers and their docking receptor interactions: a computational insight 依达拉奉互变异构体的结构特性及其对接受体相互作用:计算洞察力
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-28 DOI: 10.1007/s13738-026-03590-z
Erfan Shafeie, Binazir Fatemimanesh, Avat Arman Taherpour
{"title":"Structural properties of edaravone tautomers and their docking receptor interactions: a computational insight","authors":"Erfan Shafeie,&nbsp;Binazir Fatemimanesh,&nbsp;Avat Arman Taherpour","doi":"10.1007/s13738-026-03590-z","DOIUrl":"10.1007/s13738-026-03590-z","url":null,"abstract":"<div><p>Edaravone is a synthetic antioxidant that has been clinically used for the treatment of acute ischemic stroke and more recently for amyotrophic lateral sclerosis. In this study, the Edaravone’s tautomer stabilities, geometry data, HOMO &amp; LUMO orbitals (energy levels and shapes), <i>ΔΕ</i><sub><i>HOMO-LUMO</i></sub> gaps, Mulliken charges, dipole moments, the properties in H<sub>2</sub>O media as an important solvent in biological studies and the selected media (single molecule and Et-OH by PCM solvent model) were studied for the Edaravone tautomers using the DFT method at the B3LYP/6-31G* level. The obtained results demonstrated the adaptability and concurrence of the tautomers and indicated which tautomer (<b>E1</b>–<b>E3</b>) is preferred over the other tautomeric forms for making the predicted interactions. Also, the equilibrium constant was applied to investigate the interconversion equilibrium between the different tautomers of Edaravone (<b>E1</b>, <b>E2</b> and <b>E3</b>) in the discussed media. In this study, the molecular docking interactions of the Edaravone’s tautomers (<b>E1–E3</b>) were also investigated with the discussed receptor to find the best tautomer for docking Edaravone-Receptor interactions. The docking calculations were carried out with AutoDock Vina against the 5-nucleotidase enzyme and gave binding affinities of − 7.0, − 5.9 and − 7.1 kcal·mol⁻<sup>1</sup> for E1, E2 and E3, respectively. The amine form (E3) therefore gave the most favorable predicted binding affinity, followed closely by the keto form (E1), while the enol form (E2) gave the least favorable one.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148838209","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Machine learning–assisted sustainable removal of cationic dyes using Butea monosperm a leaf powder as an eco-friendly biosorbent 利用丁茶单精子叶粉作为生态友好型生物吸附剂,机器学习辅助可持续去除阳离子染料
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-26 DOI: 10.1007/s13738-026-03589-6
Poonam Mandale, Kavita Kulkarni, Kishor Jadhav, Anand Kulkarni
{"title":"Machine learning–assisted sustainable removal of cationic dyes using Butea monosperm a leaf powder as an eco-friendly biosorbent","authors":"Poonam Mandale,&nbsp;Kavita Kulkarni,&nbsp;Kishor Jadhav,&nbsp;Anand Kulkarni","doi":"10.1007/s13738-026-03589-6","DOIUrl":"10.1007/s13738-026-03589-6","url":null,"abstract":"<div><p>In order to remove harmful malachite green (MG) and Rhodamine (RB) dye from aqueous media in a batch mode a natural biosorbent (<i>B. monosperm)</i> was examined. The amount of MG and RB adsorption onto <i>B. monosperm</i> reduced with increasing temperature but with increasing acid concentrations pH contact duration and rpm it was increased. The adsorption kinetics of MG and RB might be best described by the pseudo-2nd-order kinetic model according to experimental data. The Langmuir model was found to suitable to match the equilibrium data for both dyes quite well. Langmuir capacities for Rhodamine B(RB) and Malachite green (MG) dye were 69.93 g/mg and 80 mg/g respectively. The outcomes demonstrated that both dyes were successfully eliminated by the bio adsorbent with &gt;80% of the removal efficiency. For RB dye, the Gradient Boosting (GB) model showed the best predictive performance, achieving an R<sup>2</sup> value of 0.889 for removal efficiency. For MG dye, the XGBoost model performed the best, with an R<sup>2</sup> value of 0.920 for removal efficiency. The study also verifies that this biosorbent can be reused successfully without endangering the environment. The investigative study demonstrated the ability of biosorbent to remove hazardous substances without causing environmental disruption. </p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Characterization of spark-discharge–synthesized multi-element oxide nanocomposites and thermophysical performance of their water-based nanofluids for solar collectors 火花放电合成多元素氧化物纳米复合材料及其水基纳米流体的热物理性能
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-26 DOI: 10.1007/s13738-026-03570-3
Abdujappar A. Zaripov, Shafia Shujaat, Sirajul Haq, Maksudbek Yusupov
{"title":"Characterization of spark-discharge–synthesized multi-element oxide nanocomposites and thermophysical performance of their water-based nanofluids for solar collectors","authors":"Abdujappar A. Zaripov,&nbsp;Shafia Shujaat,&nbsp;Sirajul Haq,&nbsp;Maksudbek Yusupov","doi":"10.1007/s13738-026-03570-3","DOIUrl":"10.1007/s13738-026-03570-3","url":null,"abstract":"<div><p>This study explored the development of multi-element nanostructures tailored to improve heat transfer fluids for solar collector applications. Nanoparticles with flaky morphologies and sizes ranging from 20 to 60 nm were synthesized via a top-down spark discharge method. Detailed characterization using STEM, EDS, Raman, FTIR, and XRD revealed a crystalline, polycrystalline architecture dominated by γ-Al<sub>2</sub>O<sub>3</sub>, tetragonal BaO, titanium sub-oxide (Ti<sub>2</sub>O), hexagonal BaAl<sub>2</sub>O<sub>4</sub>, barium carbonate (BaCO<sub>3</sub>), cubic spinel CuAl<sub>2</sub>O<sub>4</sub>, and monoclinic CuO spinels, with an average crystallite size of approximately 30 nm. At a 0.25 volume % concentration in distilled water, the resulting nanofluid exhibited an exceptionally low viscosity of 1.31 ± 0.03 mPa.s at 25 °C, ensuring low hydraulic resistance compared to traditional mono-oxide fluids. Transient thermal performance testing under uniform boundary conditions (250 W heating power, 300 rpm stirring velocity) revealed highly customizable heat transfer kinetics based on the particle dispersion state. The natural particles agglomeration in NF1 (untreated nanofluid) restricts the solid-liquid contact boundaries to insulate core heat, whereas ultrasonic processing in NF2 (sonicated nanofluid) promotes intense Brownian micro-convection to accelerate heat dump, highlighting the fluids promise for customizable thermal capture or prolonged heat storage in solar energy installations.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837543","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Substitution effect in Zn(II) complexes with symmetrical tetradentate Schiff base ligands: experimental vs. theoretical insights 对称四齿席夫碱配体在Zn(II)配合物中的取代效应:实验与理论对比
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-25 DOI: 10.1007/s13738-026-03597-6
Mehdi Fallah-Mehrjardi, Hadi Kargar, Fatemeh Abyar, Khurram Shahzad Munawar, Muhammad Ashfaq
{"title":"Substitution effect in Zn(II) complexes with symmetrical tetradentate Schiff base ligands: experimental vs. theoretical insights","authors":"Mehdi Fallah-Mehrjardi,&nbsp;Hadi Kargar,&nbsp;Fatemeh Abyar,&nbsp;Khurram Shahzad Munawar,&nbsp;Muhammad Ashfaq","doi":"10.1007/s13738-026-03597-6","DOIUrl":"10.1007/s13738-026-03597-6","url":null,"abstract":"<div><p>In this study, the crystal structures of various Zn(II) complexes <b>(Z1-Z8)</b> synthesized using symmetrical tetradentate Schiff base ligands are comparatively analyzed. These ligands were derived <i>via</i> the condensation of propane-1,3-diamine or 2,2-dimethylpropane-1,3-diamine with salicylaldehyde and its substituted derivatives. Depending on the position of substitution, these ligands reacted with Zn(II) salts to afford complexes with different nuclearities. Complexes <b>Z2</b>,<b> Z6</b>, and <b>Z7</b> are mononuclear; <b>Z1</b> and <b>Z3–Z5</b> are binuclear; whereas <b>Z8</b> is trinuclear. The coordination number is five for all complexes except for <b>Z6</b> and <b>Z7</b>. Most of the complexes adopted a distorted trigonal pyramidal coordination geometry around the Zn center. The optimized structures of all complexes were attained with Density Functional Theory (DFT) at the M062-X/def2-TZVP level. The electronic structures of the complexes, including their HOMO and LUMO energies and chemical hardness, were systematically analyzed and compared. The complexes exhibit a wide range of electronic variations, from highly stable to more labile complexes. Such information is of prime importance in choosing these complexes for a particular chemical or biological use, where variations in reactivity/inertness need to be engineered to optimize function at the molecular level. Furthermore, the interaction of all complexes with DNA and BSA was considered using AutoDock Vina (version 1.1.2) for calculating ΔG°<sub>b</sub> and K<sub>b</sub> values.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Tetrazole–imidazole hybrid derivatives as potential EGFR tyrosine kinase inhibitors: design, synthesis and in silico evaluation with preliminary antiproliferative assessment 作为潜在EGFR酪氨酸激酶抑制剂的四唑-咪唑杂化衍生物:设计、合成和初步抗增殖评估的硅评价
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-24 DOI: 10.1007/s13738-026-03605-9
Sandip Badadhe, Vikas Gawali, Chandraprabhu Jangme, Rushikesh Kumbhar, Sonali Diwate
{"title":"Tetrazole–imidazole hybrid derivatives as potential EGFR tyrosine kinase inhibitors: design, synthesis and in silico evaluation with preliminary antiproliferative assessment","authors":"Sandip Badadhe,&nbsp;Vikas Gawali,&nbsp;Chandraprabhu Jangme,&nbsp;Rushikesh Kumbhar,&nbsp;Sonali Diwate","doi":"10.1007/s13738-026-03605-9","DOIUrl":"10.1007/s13738-026-03605-9","url":null,"abstract":"<div><p>Epidermal Growth Factor Receptor (EGFR) is a validated anticancer target because its overexpression and aberrant signaling contribute to the progression of several malignancies, including non-small-cell lung cancer, breast cancer, and colorectal cancer. Despite the clinical success of EGFR tyrosine kinase inhibitors, therapeutic resistance, limited selectivity, and dose-limiting toxicities continue to restrict long-term benefit. These challenges support the search for structurally novel inhibitors with improved physicochemical and pharmacological profiles. Ten tetrazole–imidazole hybrid derivatives were synthesized through a three-step convergent route and characterized by FT-IR, <sup>1</sup>H NMR, <sup>13</sup>C NMR, and ESI–MS. Drug-likeness and pharmacokinetic properties were assessed using ForceADME, toxicity was predicted using GeinTox-II, and molecular docking was performed against EGFR tyrosine kinase (PDB ID: 1M17) using GeinDock Suite v2.5.6 with erlotinib as the reference compound. Compound 4i, which exhibited the most favorable predicted docking score for EGFR, was further evaluated for preliminary antiproliferative activity using the MTT assay against the EGFR-mutant human lung adenocarcinoma cell line HCC827 with gefitinib as the reference drug. The synthesized derivatives showed one Lipinski rule violation each and generally favorable predicted physicochemical properties, although low gastrointestinal absorption and CYP-related liabilities were predicted for the series. Molecular docking identified compound 4i as the derivative with the most favorable predicted docking score (− 9.208 kcal/mol), followed by 4b (− 8.842 kcal/mol) and 4a (− 8.487 kcal/mol), compared with erlotinib (− 7.403 kcal/mol). A concentration-dependent reduction in HCC827 cell viability was observed for compound 4i, which exhibited concentration-dependent antiproliferative activity against HCC827 cells with potency comparable to or slightly higher than gefitinib under standard MTT assay conditions. Combined computational and preliminary cell-based findings support compound 4i as a promising lead for further investigation of EGFR-targeted anticancer activity. However, the MTT assay does not directly confirm EGFR kinase inhibition. Therefore, biochemical EGFR kinase inhibition and target-engagement studies are required to determine the mechanism of action of compound 4i.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The effect of liver enzymes levels on the diseases diagnosis using machine learning 肝酶水平对机器学习疾病诊断的影响
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-24 DOI: 10.1007/s13738-026-03599-4
Sahab K. Shakir, Zaineb M. Alhakeem, Sarah Z. Al-Ashoor, Batool Dahham Al-Ali
{"title":"The effect of liver enzymes levels on the diseases diagnosis using machine learning","authors":"Sahab K. Shakir,&nbsp;Zaineb M. Alhakeem,&nbsp;Sarah Z. Al-Ashoor,&nbsp;Batool Dahham Al-Ali","doi":"10.1007/s13738-026-03599-4","DOIUrl":"10.1007/s13738-026-03599-4","url":null,"abstract":"<div><p>The liver is an important organ with many functions that affect metabolism. Many diseases can occur due to different causes, such as alcohol consumption, smoking, and other chemicals. Hepatitis, Fibrosis, Cirrhosis were the stages of the liver disease in this study. Some tests that measure the levels of enzymes in the body could provide an indicator to diagnose these disease stages. Welch’s ANOVA test was used to determine the correlation between the enzyme or test and the disease class. Reducing the number of tests that give a high likelihood of liver disease will reduce the cost of medical bills. As a results to this study three enzymes has a direct effect on the distinguish between the healthy and non-healthy people (Bilirubin, Aspartate aminotransferase, and Glutamyltransferase) where the Cirrhosis could be diagnosed by additional two tests of enzyme levels (Albumin and Cholinesterase) while Fibrosis could be diagnosis using PROT test beside the previous three tests. Unfortunately, Hepatitis cannot diagnose directly by any enzyme so ALP is used after PROT test to eliminate Fibrosis and finally diagnose Hepatitis. Machine learning was used to predict diagnosis of these disease based on these tests that could give a fast decision to guide the person to the right medical profession. The Optimized Neural Network could separate the healthy group from the non-healthy group with a performance approximately equal to 90.5% using only three features, and Ensemble Learners subdivided the groups of non-healthy individuals into three groups of liver disease with a high accuracy equals to 97.2% using only four tests beside the previous three, as a conclusion the medical bill will minimized from ten tests to only seven in two steps.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrochemical oxidation of gallic acid in aqueous media: an ECEC pathway with hydroxylation and ring cleavage 水介质中没食子酸的电化学氧化:具有羟基化和环裂解的ECEC途径
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-23 DOI: 10.1007/s13738-026-03595-8
Hadi Beiginejad, Zeinab Godini
{"title":"Electrochemical oxidation of gallic acid in aqueous media: an ECEC pathway with hydroxylation and ring cleavage","authors":"Hadi Beiginejad,&nbsp;Zeinab Godini","doi":"10.1007/s13738-026-03595-8","DOIUrl":"10.1007/s13738-026-03595-8","url":null,"abstract":"<div><p>In the present work, the electrochemical oxidation of gallic acid in aqueous solutions was examined across a range of pH values using cyclic voltammetry and controlled-potential coulometry. The experimental findings suggest that gallic acid undergoes an initial two-electron, two-proton oxidation. Based on the electrochemical evidence, the electrogenerated intermediate is proposed to be an ortho-benzoquinone, which may subsequently undergo hydroxylation followed by further oxidation and ring cleavage. Cyclic voltammograms recorded at different pH levels demonstrate that, although the oxidation of gallic acid is irreversible throughout the entire pH range studied (2–9), the voltammetric response is strongly influenced by pH, with marked changes in peak shape. In acidic environments, only one anodic peak (A<sub>1</sub>) is observed. In contrast, at neutral and slightly basic pH values, an additional anodic peak (A<sub>2</sub>) appears, and the ratio of the peak currents (<i>I</i><sub>pA2</sub>/<i>I</i><sub>pA1</sub>) varies with pH. Based on the voltammetric data together with controlled-potential electrolysis carried out at different pH values, an <i>ECEC</i> mechanism is proposed for the electrochemical oxidation of gallic acid.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837699","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Machine learning-assisted prediction of cesium adsorption using metal–organic frameworks/reduced graphene oxide composite 金属-有机框架/还原氧化石墨烯复合材料对铯吸附的机器学习辅助预测
IF 2.4 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-08-23 DOI: 10.1007/s13738-026-03606-8
Sepideh Shafiei, Sodeh Sadjadi
{"title":"Machine learning-assisted prediction of cesium adsorption using metal–organic frameworks/reduced graphene oxide composite","authors":"Sepideh Shafiei,&nbsp;Sodeh Sadjadi","doi":"10.1007/s13738-026-03606-8","DOIUrl":"10.1007/s13738-026-03606-8","url":null,"abstract":"<div><p>The removal and recovery of cesium ions from wastewater are crucial environmental challenges due to cesium’s high solubility, mobility, and toxic effects on ecosystems. This study introduces a hybrid composite adsorbent consisting of NH₂-MIL-125(Ti) and reduced graphene oxide (rGO), specifically engineered to efficiently remove cesium ions from aqueous solutions. To enhance the predictive capability of adsorption performance, machine learning (ML) techniques are used to model the interactions between key operational parameters, such as pH, initial cesium concentration, adsorbent dosage, and contact time, and cesium removal efficiency. The machine learning methods employed include Random Forest Regression (RF), Multi-Layer Perceptron (MLP), Decision Tree Regression (DT), K-Nearest Neighbors Regression (KNN), Support Vector Machine Regression (SVR), Bootstrap Aggregating Regression (BA), and Extreme Gradient Boosting Regression (XGB). The results indicate that pH and initial cesium concentration are the most significant factors influencing cesium removal. A comparative analysis of the ML models demonstrates that the SVR and MLP algorithms outperform the others in predicting adsorption behavior, providing valuable insights for optimizing adsorption processes. The findings suggest that the NH₂-MIL-125(Ti)/rGO composite, combined with ML-driven optimization, shows great potential for practical applications in wastewater treatment, offering an efficient and scalable solution for cesium ion removal.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148837769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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