Journal of the Iranian Chemical Society最新文献

{"title":"Synthesis and characterization of BiFeO3 nanoscale particles: assessment of microstructure, thermo-elastic properties and enhanced LED-light-driven photocatalysis","authors":"Laouedj Nadjia,&nbsp;Elaziouti Abdelkader,&nbsp;Radji Ghania,&nbsp;Bouhella Fadhila,&nbsp;Kaidari Amina,&nbsp;Bouchama Abdelghani","doi":"10.1007/s13738-026-03608-6","DOIUrl":"10.1007/s13738-026-03608-6","url":null,"abstract":"<div><p>BiFeO₃ perovskites was designed and synthesized using glacial acetic acid-based co-precipitation method followed by comprehensive characterization using thermogravimetric analysis (TGA), X-ray diffraction (XRD), Scanning Electron Microscope (SEM)/Energy dispersive X-ray (EDS), Fourier transform infrared spectroscopy (FT-IR) and UV–vis-DRS spectrophotometery (UV-vis-DRS) technique to analyze their physicochemical properties. The research aims to understand how charge carrier dynamics, thermo-elastic properties, and overall microstructure influence BiFeO₃’s enhanced photocatalytic activity, specifically under LED-light, for applications in pollutant degradation. The TGA advocates select 600 °C as calcination temperature. XRD results and Rietveld refinement revealed the successful design of BFO with rhombohedral and distorted perovskite structure with the R3c space group and the refinement was robust and convergence was yielded to low reliability factors Rp of 9.21% and Rwp of 7.00%. The XRD profle analysis revealed that Scherrer (S), the Scherrer Equation Average (SEA), the Monshi-Scherrer (M-S) models provided realistic results as the crystallite size ranges were from 15 to 42 nm except the 3 Williamson-Hall (W-H), the Size-Strain Plot (SSP) and the Halder–Wagner (H-W) analytical models (disclosed unacceptable data). BFO-600 showed rhombohedral shapes which tend to aggregate to form bigger particles. BFO-600 structure exhibited good elastic and thermal properties, contributing to enhanced performance and stability of catalyst. The optical band energy of BFO-100, BFO-500, BFO-600 et BFO-700 were 2.3, 2.25, 2.1 and 2.95 eV, respectively. FT-IR study corroborated similar functional groups of BiFeO₃. Self-photolysis and surface adsorption towards Methylene blue (MB) were nearly independent of the pH solution while the photocatalysis process was more sensitive to the initial concentration of MB dye, catalyst dosage and calcination temperature. Eventually, BFO-600 exhibited outstandingly enhanced photocatalytic effectiveness 94.39% of MB achieved in 120 min. Experimental kinetic study was correlated with the Langmuir-Hinshelwood kinetic model for pseudo first order reaction (R² = 0.9667). The mechanistic understandings for the design of BFO-600 photocatalyst and its applications in the degradation of MB dye were also covered in this investigation. Subsequently, the exceptional photocatalytic ability and versatile applications of BFO-600 NPs-based photocatalyst, outperforming all other removal processes, could be synergysticaly enlightened by the combination of the photocatalysis oxidation process mediated by the MB dye self-photosensitization mechanism.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 10","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927683","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}

{"title":"Study on the adsorption performance and mechanism of Mn2+ in acidic mine wastewater by Rhodopseudomonas sphaeroides modified lignite","authors":"Wenbo An,&nbsp;Tianzhi Wang,&nbsp;Junzhen Di,&nbsp;Yifan Liu,&nbsp;Bin Xu","doi":"10.1007/s13738-026-03628-2","DOIUrl":"10.1007/s13738-026-03628-2","url":null,"abstract":"<div><p>To address the high Mn²⁺ concentration in acid mine drainage (AMD) and the limited adsorption capacity of raw lignite, this study proposes a strategy for removing Mn²⁺ from AMD using microbially modified lignite and develops a novel adsorbent(Lignite modified by <i>Rhodopseudomonas sphaeroides</i>, RS-L). Batch adsorption experiments combined with microscopic characterization were conducted to investigate the Mn²⁺ adsorption performance and underlying mechanism of RS-L. The results demonstrate that under the modification conditions of lignite particle size 60–80 mesh, degradation time 14 days, and bacterial suspension dosage 12 mL, the Mn²⁺ removal efficiency of RS-L reaches 80.68%, with a lignite degradation rate of 34.88%. Optimal adsorption performance is achieved at an initial Mn²⁺ concentration of 20 mg/L, pH = 4, and an RS-L dosage of 1 g. The adsorption process follows the pseudo-second-order kinetic model and Langmuir monolayer adsorption, and it is a spontaneous (ΔG &lt; 0), endothermic (ΔH &gt; 0), and entropy-increasing (ΔS &gt; 0) process. At 45 °C, the maximum adsorption capacity for Mn²⁺ is 4.63 mg/g. Adsorption is mainly governed by complexation, with synergistic contributions from electrostatic adsorption, ligand exchange, and chemical precipitation. After five adsorption–desorption cycles, RS-L maintains a Mn²⁺ removal efficiency of 40.49%. Compared with adsorbents prepared via acid–base or high-temperature modification, RS-L features mild preparation conditions, low-cost raw materials, and acceptable reusability. This work offers a green alternative for manganese pollution remediation in mining regions and value-added utilization of lignite resources.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 10","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927685","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}

{"title":"Synthesis, structures and properties of tetrazolate-bridged di-, tri-, and tetranuclear cobalt complexes: a review","authors":"Shouvik Chattopadhyay,&nbsp;Soumyadeep Paul,&nbsp;Puspendu Middya","doi":"10.1007/s13738-026-03611-x","DOIUrl":"10.1007/s13738-026-03611-x","url":null,"abstract":"<div><p>The tetrazolate ligands possess versatile coordination chemistry that enables the construction of cobalt complexes in various nuclearities and geometries, including bridged systems. This review presents the structure and physicochemical properties of tetrazolate-bridged di-, tri-, and tetranuclear cobalt complexes as well as selected examples of mononuclear and multimeric cobalt complexes. Special attention is paid to the connection between the molecular structure and magnetic properties of tetrazolate-bridged cobalt compounds. The existing literature data indicate that the tetrazolate bridges efficiently mediate the magnetic communication in the cobalt-based systems; however, the type and strength of the magnetic interaction depend on the coordination environment and bridging geometry. For example, similar dinuclear complexes <b>3</b>–<b>5</b> show ferromagnetic coupling with J = + 16.1, + 7.8 and + 10.2 cm⁻¹, respectively, whereas complex<b> 9</b> exhibits antiferromagnetic interaction with J = − 2.14 cm⁻¹. This demonstrates that the combination of the auxiliary ligands, Co···Co distance, coordination geometry, and bridging pathway of tetrazolate ligand affect the character and strength of the magnetic exchange. In addition, the higher- nuclearity complexes reveal the magnetic anisotropy, zero-field splitting, and even spin-canted antiferromagnetism along with metamagnetic properties and hysteresis in complex <b>31</b>. The review also highlights selected functional properties, including energetic, ferroelectric and electrocatalytic applications. However, the available property data remain uneven: magnetic measurements have been reported for only a limited number of complexes, while catalytic studies are restricted to very few systems. Consequently, definitive structure–property relationships and systematic comparisons of catalytic performance cannot yet be established. These limitations identify important opportunities for targeted magnetic, dynamic magnetic and catalytic investigations of tetrazolate-bridged cobalt complexes.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 10","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927522","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}

{"title":"Valorization of chestnut shell into biochar and activated carbon for Pb(II) adsorption: comparative performance, material characterization, and adsorption mechanisms","authors":"Nilgün Onursal,&nbsp;Mutlu Canpolat,&nbsp;Yalçın Altunkaynak","doi":"10.1007/s13738-026-03627-3","DOIUrl":"10.1007/s13738-026-03627-3","url":null,"abstract":"<div><p>Agricultural chestnut shell waste was valorized into three structurally distinct carbonaceous adsorbents, namely raw chestnut shell (RCS), chestnut shell biochar (BCS), and chestnut shell-derived activated carbon (ACCS), to comparatively evaluate their effectiveness for Pb²⁺ removal and to clarify how thermochemical conversion and activation influence adsorption performance. Differences in the structural, morphological, and surface characteristics of RCS, BCS, and ACCS were identified using FTIR, SEM–EDX, BET surface area measurements, and pH_PZC analysis. Their Pb²⁺ uptake behavior was subsequently examined through batch adsorption experiments conducted over an initial concentration range of 50–600 mg/L under varying operating conditions. Maximum Pb²⁺ uptake was obtained under optimized operating conditions, namely an initial solution pH of 5.51, a contact time of 120 min, and adsorbent dosages of 0.10 g (RCS), 0.05 g (BCS), and 0.02 g (ACCS). At 298 K, these conditions resulted in adsorption capacities of 22.44 ± 0.56, 75.96 ± 1.15, and 206.35 ± 3.18 mg/g, respectively. The progressive increase in adsorption capacity from RCS to BCS and ACCS demonstrates the benefit of converting low-value chestnut shell waste into porous carbonaceous materials, particularly activated carbon, which provides a potentially low-cost, renewable, and structurally tunable platform for heavy-metal removal. The substantial enhancement observed following thermochemical conversion and surface modification was associated with the development of a more developed porous structure and changes in surface-active functionalities, as supported by the characterization results. Mechanistic interpretation based on the combined FTIR, pH_PZC, SEM–EDX, and adsorption results suggested that Pb²⁺ uptake involved multiple interactions, including surface complexation with oxygen-containing functional groups, electrostatic attraction, and pore-filling within the developed porous structure, with the relative importance of these interactions depending on the physicochemical characteristics of RCS, BCS, and ACCS. Experimental kinetic data were best represented by the pseudo-second-order model. In addition, thermodynamic findings suggested that increasing temperature enhanced Pb²⁺ adsorption and that the process occurred spontaneously. Overall, the results highlight chestnut shell-derived activated carbon as an effective and promising adsorbent for Pb²⁺ removal from aqueous solutions, while demonstrating that chestnut shell biochar also offers a renewable and low-cost alternative to conventional adsorbents for heavy-metal removal.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 10","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927525","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}

{"title":"Synthesis of 3,4-dihydropyrimidin-2(1 H)-thione derivatives in triethylammonium hydrogen sulfate ionic liquid, cytotoxic evaluation and computational studies","authors":"Nguyen Xuan Ha,&nbsp;Nguyen The Kiet,&nbsp;Pham Xuan Hung,&nbsp;Nguyen Xuan Vu,&nbsp;Nong Thi Phuong Nhung,&nbsp;Phan Thi Thuy,&nbsp;Nguyen Minh Đat,&nbsp;Hoang Thu Trang,&nbsp;Nguyen Thi Son","doi":"10.1007/s13738-026-03613-9","DOIUrl":"10.1007/s13738-026-03613-9","url":null,"abstract":"<div><p>This study aimed to develop an efficient and environmentally benign protocol for the synthesis of 3,4-dihydropyrimidin-2(1 H)-thione derivatives using triethylammonium hydrogen sulfate ([TEA][HSO₄]) as a Brønsted acidic ionic liquid catalyst and reaction medium. [TEA][HSO₄] was readily prepared through a simple acid–base neutralization between triethylamine and sulfuric acid without using toxic organic solvents. Under optimized conditions, the reaction proceeded smoothly to give the desired products in high isolated yields (82–89%) within short reaction times. Structural characterization of the synthesized compounds was accomplished using gas chromatography–mass spectrometry, infrared spectroscopy, and nuclear magnetic resonance spectroscopy. Mechanistic investigations supported by density functional theory calculations revealed that the Brønsted acidity of [TEA][HSO₄] plays a crucial role in activating carbonyl substrates and facilitating key dehydration and cyclization steps, with dehydration identified as the rate-determining step. Biological evaluation showed that one derivative IVb exhibited moderate cytotoxic activity against lung adenocarcinoma and astrocytoma cell lines, while the remaining compounds were inactive. In silico assessment of physicochemical properties and pharmacokinetic behavior indicated favorable oral absorption, low toxicity risk, and good drug-likeness for all compounds. Molecular docking and molecular dynamics simulations suggested stable binding of the active compound to multiple cancer-related protein targets. Overall, this study establishes [TEA][HSO₄] as an effective green catalyst and provides a sustainable approach for the synthesis of biologically relevant heterocyclic compounds.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 10","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927684","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}

{"title":"Cu2S/CuS-polyaniline nanocomposite adsorbent for efficient solid phase extraction of lead ion in water, rice and fruit juice samples followed by electrothermal atomic absorption spectrometry","authors":"Ruqayah D. A. Al-Qaysi,&nbsp;Aula S. Hamza,&nbsp;Isam Mohammed Turki,&nbsp;Muslim M. M. Jassim,&nbsp;Mohammad Eftekhari","doi":"10.1007/s13738-026-03620-w","DOIUrl":"10.1007/s13738-026-03620-w","url":null,"abstract":"<div><p>In the present study, a novel Cu₂S/CuS-polyaniline (PANI) nanocomposite was developed by synthesizing Cu₂S/CuS nanoparticles via a hydrothermal method followed by surface modification with PANI. It was characterized using Fourier Transform Infrared (FT-IR) spectroscopy, Field Emission Scanning Electron Microscopy (FESEM), Energy-Dispersive X-ray (EDX) and X-ray Diffraction (XRD) analyses. The synthesized nanocomposite was subsequently utilized as an adsorbent in dispersive solid-phase extraction (d-SPE) to preconcentrate trace amounts of lead ion (Pb²⁺) from water and food samples, followed electrothermal atomic absorption spectroscopy (ETAAS) as the detection system. The main factors affecting the extraction recovery of Pb²⁺ were systematically optimized. Based on the results, the maximum recovery was achieved under the following conditions: pH 6.0, 10 mg of adsorbent, a contact time of 10 min, and elution with 0.02 mol/L HCl solution using a 10 mL sample solution. Under the optimized conditions, a linear calibration curve was obtained over the concentration range of 0.05–2.0 μg/L Pb²⁺ with the correlation coefficient (R²) of 0.9988. The relative standard deviation (RSD) for six replicate measurements of 1.0 μg/L Pb²⁺ was 3.8% (intraday RSD), demonstrating satisfactory precision. The limit of detection (LOD) and limit of quantification (LOQ) were determined to be 0.012 μg/L and 0.040 μg/L, respectively. The preconcentration factor was 50, calculated as the ratio of the initial sample solution volume (10 mL) to the desorbent solution volume (200 μL). Furthermore, analysis of the adsorption isotherm models revealed that Pb²⁺ adsorption followed the Freundlich isotherm model, with a maximum adsorption capacity of 196.1 mg/g. The proposed method was successfully applied to the determination of trace Pb²⁺ levels in real water, rice and fruit juice samples. Finally, considering its high extraction efficiency, short analysis time, simple synthesis route, and high adsorption capacity, it can be concluded that the Cu₂S/CuS–PANI nanocomposite is a promising adsorbent for the dispersive solid-phase extraction of Pb²⁺ from real samples.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148927235","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}

{"title":"Effect of bismuth doping on enhanced performance of photovoltaic materials: a review","authors":"Zohaib Saddique,&nbsp;Qaisar Mushtaq,&nbsp;Muhammad Imran,&nbsp;Shoomaila Latif,&nbsp;Ayesha Javaid,&nbsp;Liviu Mitu,&nbsp;Florina Ciolan","doi":"10.1007/s13738-026-03609-5","DOIUrl":"10.1007/s13738-026-03609-5","url":null,"abstract":"<div><p>The increased world population demands that renewable and alternative sources of energy that can meet present and future energy demands be explored at large scale. Energy scientists are working to harvest two of the most abundant resources on earth i.e. water through hydrogen production and sunlight through PV solar cells. Hydrogen production is a complicated, expensive and time-consuming process. Direct conversion of sunlight into electricity through PV solar cells is a simple, cost-effective and efficient process. The current photovoltaic solar cell market is dominated by silicon-based materials, which are expensive, toxic and difficult to install. To produce low-cost, eco-friendly and efficient PV solar cells, various techniques such as heterojunction formation, photosensitization and doping are being employed. Alkali doping has been used widely, but their results are not promising for commercial application and their toxic nature is an additional disadvantage. Although there is limited research on bismuth doping, it is considered a potential candidate for PV doping, as it enhances the stability, efficiency and tunability of electronic as well as optical properties. Bismuth doping increases crystal size, narrows the band gap, reduces synthesis temperature and stabilizes the PV material for long-term use. These properties lead to higher power conversion efficiency (max. 17.4%). Based on inexpensive, relatively less toxic nature, strong spin orbit coupling constant, large ionic radii etc. of bismuth, in this article, we present critical analysis of changes in band gap and power conversion efficiency (PCE) induced by Bi doping, which plays a key role in enhancing photovoltaic cell efficiency. This review further elaborates the role of bismuth in various PV materials, including perovskite, silicon and chalcopyrite, addresses current challenges and future prospects and provides a gateway to enhance PV cell efficiency through bismuth doping.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926903","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}

{"title":"Structural, mechanistic and spectroscopic elucidation of n-Alkyl-iso-thiouronium salts of 7-chloro-4,6-dinitro-5-oxidobenzofuroxan: a combined microscopy, DFT and FT-IR study","authors":"Irina V. Galkina,&nbsp;Haiyan Fan,&nbsp;Dmitriy I. Bakhtiyarov,&nbsp;Marina P. Shulaeva,&nbsp;Oskar K. Posdeev,&nbsp;Luisa M. Usupova,&nbsp;Svetlana N. Egorova,&nbsp;Yulia V. Bakhtiyarova,&nbsp;Enrico Benassi","doi":"10.1007/s13738-026-03596-7","DOIUrl":"10.1007/s13738-026-03596-7","url":null,"abstract":"<div><p>A comprehensive structural and physicochemical investigation of a novel series of <i>n</i>-alkyl-<i>iso</i>-thiouronium salts derived from 7-chloro-4,6-dinitro-5-oxidobenzofuroxan (CDNOBFX) is presented. By integrating DFT calculations with experimental FT-IR spectroscopy, we elucidate the rotamerism and bond-length alterations within the benzofuroxan core upon salt formation. The computational data reveal distinct geometric features for rotamers A and B, highlighting significant variations in key bonds (O-N, N–C, C-N–O) that correlate with the electronic redistribution during saltification. FT-IR spectroscopy confirms salt formation via the concurrent emergence of characteristic ammonium (<span>(widetilde{nu })</span>(NH)) and nitro (<span>(widetilde{nu })</span>(NO₂)) stretching/bending vibrations. The synthesized salts, characterised by NMR and elemental analysis, yield crystalline products whose thermal stability is assessed using TG/DSC. The incorporation of alkyl chains (C₁₀ to C₁₈) imparts amphiphilic character, which, coupled with the persistent benzofuroxan’s electrophilic core, underpins the observed broad-spectrum antimicrobial activity. Collectively, this work establishes a clear structure–property relationship, positioning these salts as tuneable scaffolds where structural and electronic features dictate functional efficacy.</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":"2026-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926628","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}

{"title":"Cassia angustifolia promoted biogenic copper oxide nanoparticles (CA-CuONPs): synthesis, characterization and biological activity evaluation","authors":"Yogesh Biradar,&nbsp;Dnyaneshwar Wankhede,&nbsp;Pradeep Deshmukh,&nbsp;Malikarjun Wakade","doi":"10.1007/s13738-026-03603-x","DOIUrl":"10.1007/s13738-026-03603-x","url":null,"abstract":"<div><p><i>Cassia angustifolia</i> aqueous leaf extract (CA extract) mediated biogenic synthesis of copper oxide nanoparticles (CA-CuONPs) and characterization using SEM, TEM, EDAX, XRD analysis, UV-Visible and FT-IR spectra is reported. The colour change in reaction mixture from blue to green and then to brown confirmed the formation of nanoparticles. The reduction of bulk copper sulphate to CuONPs due to phytochemicals in CA extract was confirmed using FT-IR analysis. The broad peak near 420 nm in UV spectrum and XRD pattern matching with monoclinic CuO (JCPDS N. 00-041-0254) confirmed the purity of synthesized CA-CuONPs. The average particle size of synthesized CA-CuONPs was calculated using Image J software using TEM analysis data and was 19.64 (∼20) nm. The synthesized CA-CuONPs were screened for minimum inhibitory concentration (MIC) determination against pathogens <i>E. coli</i>,<i> S. aureus</i>,<i> B. subtilis</i>,<i> P. aeruginosa</i>,<i> C. albicans and A. niger</i>, for anthelmintic activity against <i>Eisenia fetida</i>, antidiabetic activity using <i>α-amylase</i> and <i>α-glucosidase</i> inhibition, anticancer activity using MTT assay and IC₅₀ determination. A two-way ANOVA was performed to test for significant antimicrobial activity.</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":"2026-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926748","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}

{"title":"Exploring glycopentamides from Glycosmis pentaphylla as CDK4 inhibitors: a computational study","authors":"Doan Le Binh,&nbsp;Tran Thi Phuong Thao,&nbsp;Nguyen Tram Anh,&nbsp;Pham Trong Phuc,&nbsp;Ngu Thi Tra Giang,&nbsp;Nguyen Thi Diem Hang,&nbsp;Nguyen Xuan Ha,&nbsp;Phan Thi Thuy","doi":"10.1007/s13738-026-03588-7","DOIUrl":"10.1007/s13738-026-03588-7","url":null,"abstract":"<div><p>Cyclin-dependent kinase 4 (CDK4), an important regulator of cell-cycle progression and a validated target for anticancer drug discovery. In this study, prenylated sulfur-containing amides isolated from Glycosmis pentaphylla underwent evaluation for inhibitory potential against CDK4 using an integrated computational approach. Molecular docking revealed favorable binding affinities, with ΔG_dock values ranging from − 6.714 to − 8.616 kcal/mol. Compounds with ΔG_dock ≤ − 8 kcal/mol, including glycopentamides B, G, H, K, M, and methylgerambullin, proceeded to 500 ns molecular dynamics (MD) simulations. Glycopentamide B (compound 2) exhibited the highest structural stability, reflected by the lowest RMSD values for both ligand and protein backbone. Interaction analysis highlighted the contribution of hydrophobic contacts and hydrogen bonding with key residues in maintaining stable binding. Binding free energy calculations using umbrella sampling combined with WHAM produced ΔG_US values from − 14.05 to − 4.96 kcal/mol. Glycopentamide B showed the most favorable binding affinity (− 14.05 kcal/mol), outperforming the reference inhibitor. These findings identify glycopentamide B as the most promising CDK4-binding candidate among the investigated compounds and support its further evaluation as a potential anticancer lead.</p></div>","PeriodicalId":676,"journal":{"name":"Journal of the Iranian Chemical Society","volume":"23 9","pages":""},"PeriodicalIF":2.4,"publicationDate":"2026-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148926281","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}