Journal of the Iranian Chemical Society最新文献

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Syntheses, crystal structures and photophysical properties of three lanthanoid mercury or lanthanoid zinc complexes with different structures 三种不同结构的类镧汞或类镧锌配合物的合成、晶体结构及光物理性质
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-09 DOI: 10.1007/s13738-026-03441-x
Xi-Yu Shao, Hao-Dong Liu, Long-Hua Zeng, Yu-Yue Xu, Cheng Liu, Sheng-Ping Dai, Chang-Wang Pan, Wen-Tong Chen
{"title":"Syntheses, crystal structures and photophysical properties of three lanthanoid mercury or lanthanoid zinc complexes with different structures","authors":"Xi-Yu Shao,&nbsp;Hao-Dong Liu,&nbsp;Long-Hua Zeng,&nbsp;Yu-Yue Xu,&nbsp;Cheng Liu,&nbsp;Sheng-Ping Dai,&nbsp;Chang-Wang Pan,&nbsp;Wen-Tong Chen","doi":"10.1007/s13738-026-03441-x","DOIUrl":"10.1007/s13738-026-03441-x","url":null,"abstract":"<div><p>Three lanthanoid–IIB metal hybrid complexes, namely, [Dy(HIA)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>Hg<sub>2</sub>Cl<sub>5</sub>(IA)]<sub><i>n</i></sub><i>n</i>(HgCl<sub>2</sub>)·2<i>n</i>H<sub>2</sub>O·<i>n</i>Cl <b>(1)</b>, [Sm(HIA)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub><i>n</i></sub>(<i>n</i>Hg<sub>2</sub>Br<sub>6</sub>) (<i>n</i>HgBr<sub>3</sub>)·2<i>n</i>H<sub>2</sub>O <b>(2)</b>, and [Sm(HNA)<sub>3</sub>(H<sub>2</sub>O)<sub>2</sub>]<sub><i>n</i></sub><i>n</i>(ZnCl<sub>4</sub>)·3<i>n</i>H<sub>2</sub>O·<i>n</i>Cl <b>(3)</b> (HIA = isonicotinic acid; HNA = nicotinic acid), have been successfully synthesized and characterized. Complex <b>1</b> exhibits a two-dimensional (2-D) cationic layer architecture, while complexes <b>2</b> and <b>3</b> feature one-dimensional (1-D) cationic chains. All three complexes display intense solid-state photoluminescence in the visible region. Complex <b>1</b> shows bright yellow emission, which is attributed to the <sup>4</sup><i>F</i><sub>9/2</sub> → <sup>6</sup><i>H</i><sub>13/2</sub> transition of Dy<sup>3+</sup> ions. Notably, this represents an anti-Stokes upconversion process, as the emission energy exceeds that of the excitation photons, highlighting its potential for near-infrared-to-visible photon conversion. Complexes <b>2</b> and <b>3</b> exhibit characteristic Sm<sup>3+</sup>-based emissions: dual yellow bands at 568 nm and 603 nm (<sup>4</sup><i>G</i><sub>5/2</sub> → <sup>6</sup><i>H</i><sub>5/2</sub> and <sup>4</sup><i>G</i><sub>5/2</sub> → <sup>6</sup><i>H</i><sub>7/2</sub>) for <b>2</b>, and a dominant red emission at 610 nm (<sup>4</sup><i>G</i><sub>5/2</sub> → <sup>6</sup><i>H</i><sub>7/2</sub>) for <b>3</b>. The CIE chromaticity coordinates are (0.4942, 0.5045), (0.5175, 0.4814), and (0.6242, 0.3753), with corresponding correlated color temperatures (CCT) of 2834 K, 2425 K, and 3902 K, respectively, indicating tunable warm-to-cool luminescence suitable for lighting and display applications. UV/Vis diffuse reflectance spectroscopy reveals wide semiconductor band gaps of 2.18 eV (<b>1</b>), 2.66 eV (<b>2</b>), and 2.78 eV (<b>3</b>), classifying them as wide-bandgap semiconducting materials. The indirect nature of the optical transitions suggests favorable charge carrier lifetimes for optoelectronic applications. These results demonstrate that the combination of lanthanoid ions with IIB metals and aromatic carboxylate ligands enables the rational design of multifunctional materials exhibiting both efficient luminescence and semiconductive behavior. This work expands the structural and functional diversity of lanthanoid-based hybrid materials and highlights their potential in advanced photonic devices, luminescent semiconductors, and energy-conversion technologies.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830071","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
Colourimetric detection of Fe³⁺ using 8-hydroxyquinaldine: a simple and rapid approach for on-site monitoring 8-羟基喹啉比色法检测Fe +:一种简单快速的现场监测方法
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-09 DOI: 10.1007/s13738-026-03445-7
Jair Ramón Hernández, Aislinn Michelle Teja-Ruiz, Adrián Vargas Vargas, J. Viridiana García-González, Oscar Javier Hernández-Ortiz
{"title":"Colourimetric detection of Fe³⁺ using 8-hydroxyquinaldine: a simple and rapid approach for on-site monitoring","authors":"Jair Ramón Hernández,&nbsp;Aislinn Michelle Teja-Ruiz,&nbsp;Adrián Vargas Vargas,&nbsp;J. Viridiana García-González,&nbsp;Oscar Javier Hernández-Ortiz","doi":"10.1007/s13738-026-03445-7","DOIUrl":"10.1007/s13738-026-03445-7","url":null,"abstract":"<div><p>Acid mine drainage (AMD) is characterised by high concentrations of Fe³⁺, posing significant environmental and operational challenges for the mining and metallurgical industries. This study presents a selective and cost-effective colourimetric sensor based on 8-Hydroxyquinaldine (8-HQn) for rapid, on-site detection of Fe³⁺ in mining effluents. Upon interaction with Fe³⁺ in aqueous media, a 2 mM THF solution of 8-HQn exhibits an immediate and distinct colour change from pale yellow to deep blue, correlated with the formation of an absorption band at 568 nm. Selectivity assays with various metal cations confirmed the specificity of the response toward Fe³⁺. Job’s plot analysis indicates a 3:1 ligand-to-metal stoichiometry, and the method demonstrates limits of detection and quantification of 9.6 ppm and 29.1 ppm, respectively. Compared with conventional techniques, the proposed sensor offers a practical, low-cost alternative for preliminary Fe³⁺ monitoring and real-time decision-making in AMD treatment processes.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147830072","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
From crystal chemistry to optical functionality in rare-earth orthochromites: a unified physical framework 从晶体化学到稀土正长石的光学功能:一个统一的物理框架
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-08 DOI: 10.1007/s13738-026-03442-w
A. Ben Jazia Kharrat
{"title":"From crystal chemistry to optical functionality in rare-earth orthochromites: a unified physical framework","authors":"A. Ben Jazia Kharrat","doi":"10.1007/s13738-026-03442-w","DOIUrl":"10.1007/s13738-026-03442-w","url":null,"abstract":"<div><p>Rare-earth orthochromites (RCrO₃) constitute a class of distorted perovskite oxides exhibiting rich structural, electronic, magnetic, and optical properties. Despite extensive experimental investigations, the literature remains fragmented into independent structural, spectroscopic, and application-oriented studies, lacking a coherent physical framework capable of rationalizing their functional behavior. In this review, we develop a unified conceptual framework linking crystal chemistry, electronic structure, disorder physics, and optical response across the RCrO₃ series. We demonstrate that key optical characteristics—such as the band gap, absorption edge shape, and optoelectronic functionality—are governed by a hierarchical sequence of control parameters: tolerance factor → octahedral tilting → bandwidth modulation → localized states → optical transport. By combining crystal-field theory, semiconductor band concepts, and disorder-induced absorption mechanisms, we establish physically consistent scaling relations that explain the systematic evolution of optical properties with rare-earth ionic size. Disorder-induced localized states are described within the framework of disordered semiconductor physics, combining the Urbach rule and Mott–Davis formalism to account for sub-gap absorption and band-edge broadening. Importantly, the proposed framework provides trend-level predictive capability within structurally distorted RCrO₃ compounds where electronic states are primarily governed by Cr–O hybridization and lattice geometry. Its applicability is therefore limited in systems exhibiting extreme disorder, strong doping, or nanoscale effects, where additional mechanisms may dominate. Within these bounds, the framework reconciles apparent discrepancies in reported band-gap values and offers physically grounded design guidelines for ultraviolet photodetectors, optical sensing, photocatalysis, and bio-photonic applications. The present work positions rare-earth orthochromites as a model platform for structure-controlled functional oxides, while clearly defining the conditions under which such predictive understanding remains valid.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147828459","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
Synthesis, characterization, and catalytic performance of sulfonated polystyrene–divinylbenzene resin for biodiesel production via oleic-acid esterification 油酸酯化法制备生物柴油用磺化聚苯二乙烯树脂的合成、表征及催化性能
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-08 DOI: 10.1007/s13738-026-03404-2
Yani Kartini Situmorang, Ahmad Nasir Pulungan, Eddiyanto Eddiyanto, Junifa Layla Sihombing, Marham Sitorus, Herlinawati Herlinawati, Dian Wardana, Saud Salomo, Rahayu Rahayu
{"title":"Synthesis, characterization, and catalytic performance of sulfonated polystyrene–divinylbenzene resin for biodiesel production via oleic-acid esterification","authors":"Yani Kartini Situmorang,&nbsp;Ahmad Nasir Pulungan,&nbsp;Eddiyanto Eddiyanto,&nbsp;Junifa Layla Sihombing,&nbsp;Marham Sitorus,&nbsp;Herlinawati Herlinawati,&nbsp;Dian Wardana,&nbsp;Saud Salomo,&nbsp;Rahayu Rahayu","doi":"10.1007/s13738-026-03404-2","DOIUrl":"10.1007/s13738-026-03404-2","url":null,"abstract":"<div><p>The high content of free fatty acids (FFA) in vegetable oils, such as oleic acid, requires an effective acid catalyst for the esterification process in biodiesel production. This investigation endeavors to synthesize sulfonated polystyrene-divinylbenzene resin (PS-DVB-S) as a heterogeneous catalyst through the polymerization of styrene and divinylbenzene, succeeded by sulfonation to yield solid acid catalyst properties. Characterization was conducted via Fourier Transform Infrared Spectroscopy (FTIR), which confirmed the successful sulfonation through the detection of the – SO<sub>3</sub>H group absorption band within the range of 1018–1021 cm⁻¹, in contrast, thermogravimetric analysis (TGA) indicates that increasing the concentration of sulfonic acid groups reduces the thermal stability of the resin at elevated temperatures. The catalytic activity assessment in the oleic acid esterification reaction effectively diminished the acid number of oleic acid from 199.71 mg KOH/g to 20.78 mg KOH/g when utilizing the PS-DVB-S/D catalyst, achieving the highest FFA conversion rate of 89.59% and a biodiesel yield of up to 86.41%. The quality of the biodiesel produced was also commendable, exhibiting a Fatty Acid Methyl Ester (FAME) content of 94.99% alongside a minimal glycerol residue of 0.1728%, thereby approaching the quality benchmarks established for commercial biodiesel. The results of this study indicate that PS-DVB-S resin has the potential to be an effective, stable, and economical alternative heterogeneous catalyst for biodiesel production from vegetable oils.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 6","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147828457","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
Development and validation of RP-HPLC method for simultaneous quantification of metformin and oleanolic acid in rabbit and human plasma: application to pharmacokinetic study 兔和人血浆中二甲双胍和齐墩果酸同时定量的RP-HPLC方法的建立与验证:在药动学研究中的应用
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-07 DOI: 10.1007/s13738-026-03415-z
Mehwish Nawaz, Attia Afzal, Imtiaz Ahmad, Hassan Shah, Sehrish Nawaz, Afifa Shafique, Yu Cai, Muhammad Sarfraz, Asadullah Madni
{"title":"Development and validation of RP-HPLC method for simultaneous quantification of metformin and oleanolic acid in rabbit and human plasma: application to pharmacokinetic study","authors":"Mehwish Nawaz,&nbsp;Attia Afzal,&nbsp;Imtiaz Ahmad,&nbsp;Hassan Shah,&nbsp;Sehrish Nawaz,&nbsp;Afifa Shafique,&nbsp;Yu Cai,&nbsp;Muhammad Sarfraz,&nbsp;Asadullah Madni","doi":"10.1007/s13738-026-03415-z","DOIUrl":"10.1007/s13738-026-03415-z","url":null,"abstract":"<div><p>Metformin has long been used in diabetes therapy, and recent studies suggest that combining it with oleanolic acid enhances its effectiveness. Research in animals has shown that this combination outperforms the individual drugs in combating diabetes. However, no method has yet been developed to simultaneously analyze both drugs. A validated HPLC spiked plasma method was developed and employed in a pharmacokinetic study. Using a C18 BDS column (250 × 4.6, 5 μm) with a mobile phase composed of 1% aqueous ammonium acetate solution, acetonitrile, and methanol (20:56:24) at 210 nm, metformin and oleanolic acid were separated at 4.21 min and 7.78 min, respectively. The limit of detection (LOD) and limit of quantification (LOQ) for metformin were 0.01826 µg/mL and 0.05533 µg/mL, respectively, and 0.02308 µg/mL and 0.06996 µg/mL for oleanolic acid. The accuracy and precision were within acceptable ranges. Moreover, the sensitivity, recovery, and stability assessments of quality control samples validated the robustness of the method. This developed method was successfully employed for pharmacokinetic studies of metformin and oleanolic acid after simultaneous oral administration. The HPLC method could be used for routine analytical testing of metformin and oleanolic acid, either alone or in combination with other drugs.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-026-03415-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829152","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrochemical hydrogen storage behavior of Hg-Fe-Ni on graphite in alkaline media 碱性介质中Hg-Fe-Ni在石墨上的电化学储氢行为
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-07 DOI: 10.1007/s13738-026-03393-2
Fatemeh Hassanlou, Pariya Yardani Sefidi, Majid Jafarian
{"title":"Electrochemical hydrogen storage behavior of Hg-Fe-Ni on graphite in alkaline media","authors":"Fatemeh Hassanlou,&nbsp;Pariya Yardani Sefidi,&nbsp;Majid Jafarian","doi":"10.1007/s13738-026-03393-2","DOIUrl":"10.1007/s13738-026-03393-2","url":null,"abstract":"<div><p>The electrochemical properties of the hydrogen evolution reaction and the hydrogen storage behavior of Hg-Fe–Ni on graphite (C/Hg-Fe–Ni) were examined in 0.1M NaOH using Cyclic Voltammetry (CV), chronopotentiometry (CP), Tafel polarization, and electrochemical impedance spectroscopy (EIS). The physical features and chemical composition of the alloy were examined using a field emission scanning electron microscope, X-ray diffraction (XRD), and Energy-dispersive X-ray spectroscopy. The electrochemical discharge capacity of C/Hg-Fe–Ni was 20,302 mAh/g, about 6 times higher than that of C/Hg-Ni (3577 mAh/g). The discharge capacity of C/Hg-Ni-Fe in repeated cycles was studied. The electrode’s performance peaks at the 11th cycle, reaching 1 (100% yield), indicating excellent performance. After 140 cycles, the hydrogen evolution reaction activity shows negligible change. In the following, the effects of the applied current, charging duration, and the time lag between charging and discharging on the electrode’s discharge capacity were examined. The C/Hg-Fe–Ni also exhibits significantly superior catalytic efficacy for hydrogen evolution reaction, evidenced by the obtained Tafel slope value, the exchange current density, and over potential that were found to be -91.43 mVdec<sup>−1</sup>, 1.45 mAcm<sup>−2</sup>, and 140 mV (vs. RHE), respectively. The hydrogen diffusion coefficient into the ternary C/Hg-Fe–Ni was also obtained as 1.7 × 10<sup>−14</sup> cm<sup>2</sup> s<sup>−1</sup>. The C/Hg-Fe–Ni electrode can be recognized as an efficient, easily prepared electrode for both electrochemically hydrogen storage and hydrogen evolution reaction.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829156","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
Metal saccharinate complexes with N-(2-aminoethyl)piperazine [M(sac)2(aeppz)2]: electrochemistry, antioxidant activity and DFT/TDDFT analysis N-(2-氨基乙基)哌嗪金属糖化配合物[M(sac)2(aeppz)2]:电化学、抗氧化活性及DFT/TDDFT分析
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-06 DOI: 10.1007/s13738-026-03429-7
Mutlu Sönmez Çelebi, Melek Çol Ayvaz, Elvan Üstün, Songül Kirlak Kara, Serkan Güney
{"title":"Metal saccharinate complexes with N-(2-aminoethyl)piperazine [M(sac)2(aeppz)2]: electrochemistry, antioxidant activity and DFT/TDDFT analysis","authors":"Mutlu Sönmez Çelebi,&nbsp;Melek Çol Ayvaz,&nbsp;Elvan Üstün,&nbsp;Songül Kirlak Kara,&nbsp;Serkan Güney","doi":"10.1007/s13738-026-03429-7","DOIUrl":"10.1007/s13738-026-03429-7","url":null,"abstract":"<div><p>Previously synthesized [M<sup>II</sup>(sac)<sub>2</sub>(aeppz)<sub>2</sub>] [M= Co (<b>1</b>), Ni (<b>2</b>), Cu (<b>3</b>), Zn (<b>4</b>), Cd (<b>5</b>); sac=saccharinate anion; aeppz=N-(2-aminoethyl)piperazine] type complexes which were structurally characterized have been further investigated electrochemically by cyclic voltammetry technique. Antioxidant activities of the complexes were evaluated using 1,1- Diphenyl-2-picrylhydrazyl (DPPH) and 2,2’-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS) radicals scavenging, Fe<sup>2+</sup> chelating and superoxide dismutase activity methods and the results were compared with the uncoordinated aeppz ligand and the aeppz-free metal-saccharinate complexes. The molecules were also optimized using ORCA package program, molecular orbital diagrams were drawn, and highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) energy gap and electronic transitions of molecules were analyzed by Density Functional Theory (DFT)-Time Dependent DFT (TDDFT) calculations. Additionally, the reactivities of the molecules were evaluated for their Global Reactivity Descriptors according to Koopmans Theorem.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s13738-026-03429-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design, synthesis, and computational studies of pyridine-substituted 1,2,3-triazoles with anticancer and antibacterial activities 具有抗癌和抗菌活性的吡啶取代1,2,3-三唑的设计、合成和计算研究
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-04 DOI: 10.1007/s13738-026-03439-5
Sümeyye Dilitatlı, Fatma Gül Özçelik Demirbanka, Burçin Türkmenoğlu, Muhammet Köse
{"title":"Design, synthesis, and computational studies of pyridine-substituted 1,2,3-triazoles with anticancer and antibacterial activities","authors":"Sümeyye Dilitatlı,&nbsp;Fatma Gül Özçelik Demirbanka,&nbsp;Burçin Türkmenoğlu,&nbsp;Muhammet Köse","doi":"10.1007/s13738-026-03439-5","DOIUrl":"10.1007/s13738-026-03439-5","url":null,"abstract":"<div><p>A new series of pyridine-based 1,2,3-triazole derivatives (<b>SD5–7</b>) was synthesized through Cu(I)-catalyzed azide–alkyne cycloaddition and fully characterized by FT-IR, NMR, HRMS, and elemental analysis. The molecular structures of <b>SD6</b> and <b>SD7</b> were further confirmed by single-crystal X-ray diffraction, which revealed stabilizing π–π stacking and weak intermolecular interactions. Additionally, the properties of compounds <b>SD5</b>, <b>SD6</b>, and <b>SD7</b> were investigated by density functional theory using B3LYP/6-311G*. Cytotoxic properties were investigated against OUMS (cancerous) and HUVEC (healthy) cell lines using MTS assays. <b>SD5</b> exhibited the most potent effect on OUMS cells (IC<sub>50</sub> = 98.05 µg/mL), exceeding the activity of cisplatin, while <b>SD6</b> displayed statistically significant selectivity between cancer and normal cells. Antibacterial screening against Gram-positive (<i>S. aureus</i>,<i> B. cereus</i>) and Gram-negative (<i>E. coli</i>,<i> K. pneumoniae</i>) strains showed that <b>SD5</b> and <b>SD6</b> had moderate inhibitory effects (MIC = 5 mg/mL), whereas <b>SD7</b> was inactive. These results suggest that pyridine-substituted 1,2,3-triazoles represent valuable scaffolds with promising dual anticancer and antibacterial potential for further development. Compounds <b>SD5–7</b> exhibited cytotoxic effects against the OUMS cell line within the concentration range of 98.05–876.0 µg/mL, while in antibacterial tests, the ligands showed lower activity compared to streptomycin. <b>SD5</b> and <b>SD6</b> compounds, whose activity was determined in vitro studies, were analyzed to elucidate the interaction mechanism with the targets identified in molecular docking studies. Compounds <b>SD5</b> and <b>SD6</b> were analyzed in molecular docking studies by interacting with the crystal structures of 5I96 and 6U4J.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829223","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
Polyethylene microplastic removal using a heavy-metal-free chitosan–tannic acid–calcium ternary system: an FTIR-based chemometric study 使用无重金属壳聚糖-单宁酸-钙三元体系去除聚乙烯微塑料:基于红外光谱的化学计量学研究
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-04 DOI: 10.1007/s13738-026-03438-6
Buty Kurnia Hamzani, Deswati Deswati, Mai Efdi, Yefrida Yefrida, Adewirli Putra
{"title":"Polyethylene microplastic removal using a heavy-metal-free chitosan–tannic acid–calcium ternary system: an FTIR-based chemometric study","authors":"Buty Kurnia Hamzani,&nbsp;Deswati Deswati,&nbsp;Mai Efdi,&nbsp;Yefrida Yefrida,&nbsp;Adewirli Putra","doi":"10.1007/s13738-026-03438-6","DOIUrl":"10.1007/s13738-026-03438-6","url":null,"abstract":"<div><p>The increasing prevalence of polyethylene (PE) microplastics in aquatic systems necessitates the development of environmentally benign removal strategies that avoid secondary contamination associated with conventional metal-based coagulants. In this study, we systematically develop and mechanistically elucidate a fully heavy-metal-free ternary coagulation system composed of chitosan, tannic acid, and calcium ions (Ca<sup>2+</sup>) for PE microplastic removal under batch conditions. Unlike previously reported trivalent metal-assisted systems, the present formulation employs divalent calcium as a low-toxicity ionic crosslinker to construct a three-dimensional biopolymer network. Comparative evaluation of single, binary, and ternary systems across pH 5–9 revealed a pronounced synergistic enhancement in the ternary configuration, achieving a maximum removal efficiency of 65 ± 9% at pH 6.59 ± 0.06. ATR-FTIR spectroscopy combined with principal component analysis provided multivariate evidence of progressive interfacial chemical modification, demonstrating that removal is governed by cooperative non-Derjaguin–Landau–Verwey–Overbeek interactions including hydrogen bonding, Ca<sup>2+</sup>-mediated coordination bridging, polyelectrolyte complexation, and polymer enmeshment rather than simple charge neutralization. Although floc buoyancy limited sedimentation efficiency due to the intrinsic low density of PE microplastics, the results establish a sustainable coagulation pathway that prioritizes environmental safety over maximum removal performance. This study provides mechanistic insight into calcium-mediated biopolymer networks for microplastic destabilization and offers a scalable framework for integration with flotation- or membrane-assisted post-treatment systems.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829264","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
Multi-target polypharmacology of phthalic anhydride derivatives against microbial infection, inflammation, Alzheimer, Epilepsy and cancer 邻苯二酸酐衍生物抗微生物感染、炎症、阿尔茨海默病、癫痫和癌症的多靶点多药理学研究
IF 2.3 4区 化学
Journal of the Iranian Chemical Society Pub Date : 2026-05-04 DOI: 10.1007/s13738-026-03437-7
Bhumika Chauhan, Renu Verma, Harpreet Singh, Arun Kumar Mishra, Ram Dayal, Arvind Kumar
{"title":"Multi-target polypharmacology of phthalic anhydride derivatives against microbial infection, inflammation, Alzheimer, Epilepsy and cancer","authors":"Bhumika Chauhan,&nbsp;Renu Verma,&nbsp;Harpreet Singh,&nbsp;Arun Kumar Mishra,&nbsp;Ram Dayal,&nbsp;Arvind Kumar","doi":"10.1007/s13738-026-03437-7","DOIUrl":"10.1007/s13738-026-03437-7","url":null,"abstract":"<div><p>Drug that interact with various targets of either of single disease or numerous disease pathways are referred to as polypharmacology. This idea has been highly valued in the context of complicated disorders; including cancer, anti-Alzheimer, antiepileptic and anti-infective. Research on polypharmacological drug discovery is started by combining several substances that are accessible through public databases. Patient having impaired immune system suffered from complicated disease. Drug formulations have multiple compositions which may cause resistance problem and adverse effect because of unintentional drug-target intentions. Polypharmacology is still a new approach to aim for less harmful and more productive outcomes. Phthalic anhydride scaffold has emerged as a crucial novel medication to combat infectious disease including Alzheimer, Epilepsy, cancer and other disorder of life style. The present study is an attempt to explore the polypharmacological effects of phthalic anhydride compounds on to combat microbial infection, inflammation, Alzheimer, Epilepsy and cancer. Also provide systematically compile and present all available information in a manner that will be beneficial for future research.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 5","pages":""},"PeriodicalIF":2.3,"publicationDate":"2026-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829222","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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