Pub Date : 2026-02-01Epub Date: 2025-11-06DOI: 10.1016/j.ica.2025.122988
Devanand Sahu , Rajat Kumar Roy , Abhilash Pandey , Srishti Dutta , Meman Sahu , Uttam Kumar Das , Annpurna Sahu , Dharmendra Kumar Parihar , Goutam Kumar Patra
Here in, we describe the synthesis, characterisation and properties of optical sensing of 2-(4-Nitrophenyl)-4,5-diphenyl 1H-imidazole (L). While L showed a discernible color change from light yellow to orange and change in UV–Vis absorption spectra on the addition of S2−, across the wide range of tested anions, it also showed a selective sensitivity towards the Fe3+ ion over other tested metal ions through an emission quenching effect and a change in UV–Vis absorption spectra. Fe3+ has a fluorometric detection limit of 4.7 × 10−7 M, whereas S2− and Fe3+ have absorption detection limits of 2.3 × 10−8 M and 5.8 × 10−6 M, respectively. Compared to the WHO drinking water guidelines, these readings were substantially lower. A 1:1 stoichiometric complexation between L and Fe3+ and a 2:1 stoichiometric complexation between L and S2− (deprotonation from the –NH site of the receptor L) have been established using the Job's plot analysis, the ESI-MS spectra, and the 1H NMR data. The detection of Fe3+ and S2− ions in real samples, logic gate design, colorimetric test kit tests, and the preparation of antimicrobial agents can all benefit from the usage of L.
{"title":"2-(4-Nitrophenyl)-4,5-diphenyl-1H-imidazole based selective and sensitive chemosensor for fluorescent colorimetric detection of Fe3+ and colorimetric detection of S2− ions","authors":"Devanand Sahu , Rajat Kumar Roy , Abhilash Pandey , Srishti Dutta , Meman Sahu , Uttam Kumar Das , Annpurna Sahu , Dharmendra Kumar Parihar , Goutam Kumar Patra","doi":"10.1016/j.ica.2025.122988","DOIUrl":"10.1016/j.ica.2025.122988","url":null,"abstract":"<div><div>Here in, we describe the synthesis, characterisation and properties of optical sensing of 2-(4-Nitrophenyl)-4,5-diphenyl 1<em>H</em>-imidazole (<strong>L</strong>). While <strong>L</strong> showed a discernible color change from light yellow to orange and change in UV–Vis absorption spectra on the addition of S<sup>2−</sup>, across the wide range of tested anions, it also showed a selective sensitivity towards the Fe<sup>3+</sup> ion over other tested metal ions through an emission quenching effect and a change in UV–Vis absorption spectra. Fe<sup>3+</sup> has a fluorometric detection limit of 4.7 × 10<sup>−7</sup> M, whereas S<sup>2−</sup> and Fe<sup>3+</sup> have absorption detection limits of 2.3 × 10<sup>−8</sup> M and 5.8 × 10<sup>−6</sup> M, respectively. Compared to the WHO drinking water guidelines, these readings were substantially lower. A 1:1 stoichiometric complexation between <strong>L</strong> and Fe<sup>3+</sup> and a 2:1 stoichiometric complexation between <strong>L</strong> and S<sup>2−</sup> (deprotonation from the –NH site of the receptor <strong>L</strong>) have been established using the Job's plot analysis, the ESI-MS spectra, and the <sup>1</sup>H NMR data. The detection of Fe<sup>3+</sup> and S<sup>2−</sup> ions in real samples, logic gate design, colorimetric test kit tests, and the preparation of antimicrobial agents can all benefit from the usage of <strong>L</strong>.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"591 ","pages":"Article 122988"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145500416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A novel dinuclear Zn(II) complex, [Zn₂(3HBA)₄(HMTA)₂]·2H₂O (3HBA: 3-hydroxybenzoate and HMTA: hexamethylenetetramine), has been synthesized and fully characterized by single-crystal X-ray diffraction, FT-IR, NMR, UV–Vis, and DFT studies. The crystal structure reveals a centrosymmetric dimeric framework where each Zn(II) ion adopts a slightly distorted square-pyramidal geometry, coordinated by four bridging 3-hydroxybenzoate anions and one nitrogen atom from a monodentate hexamethylenetetramine (HMTA) ligand. The crystal packing is stabilized through an extensive network of O–H···O, O–H···N, C–H···O, and C–H···N hydrogen bonds, as confirmed by Hirshfeld surface analysis, in which H···H (47.5 %) and H···O/O···H (16.3 %) contacts dominate the intermolecular interactions. The void analysis revealed a low porosity (5.81 %), suggesting a densely packed and mechanically stable lattice. Spectroscopic data corroborate coordination through both carboxylate oxygen and HMTA nitrogen donors, while DFT calculations (B3LYP/LANL2DZ) indicate a large HOMO–LUMO gap (ΔE = 4.28 eV), consistent with high kinetic stability and moderate electrophilicity (ω = 2.99 eV). The molecular electrostatic potential (MEP) map highlights electron-rich carboxylate oxygen atoms as probable electrophilic sites. Molecular docking simulations against DNA gyrase B (PDB: 4URM) and New Delhi metallo-β-lactamase-1 (NDM-1, PDB: 4HL2) revealed strong binding affinities (−8.1 and − 10.2 kcal/mol, respectively), involving multiple hydrogen bonds and π-interactions with key active-site residues. Overall, the combined experimental and theoretical findings confirm the robust structural integrity, electronic stability, and notable antibacterial binding potential of the complex, particularly against β-lactamase-type bacterial enzymes.
{"title":"Unveiling the structural and electronic features of a hexamethylenetetramine complex of zinc 3-hydroxybenzoate: crystal structure, hirshfeld surface, DFT, and molecular docking studies","authors":"Giray Buğra Akbaba , Füreya Elif Öztürkkan , Elaheh Teymouri , Tuncer Hökelek , Hacali Necefoğlu","doi":"10.1016/j.ica.2025.123013","DOIUrl":"10.1016/j.ica.2025.123013","url":null,"abstract":"<div><div>A novel dinuclear Zn(II) complex, [Zn₂(3HBA)₄(HMTA)₂]·2H₂O (3HBA: 3-hydroxybenzoate and HMTA: hexamethylenetetramine), has been synthesized and fully characterized by single-crystal X-ray diffraction, FT-IR, NMR, UV–Vis, and DFT studies. The crystal structure reveals a centrosymmetric dimeric framework where each Zn(II) ion adopts a slightly distorted square-pyramidal geometry, coordinated by four bridging 3-hydroxybenzoate anions and one nitrogen atom from a monodentate hexamethylenetetramine (HMTA) ligand. The crystal packing is stabilized through an extensive network of O–H···O, O–H···N, C–H···O, and C–H···N hydrogen bonds, as confirmed by Hirshfeld surface analysis, in which H···H (47.5 %) and H···O/O···H (16.3 %) contacts dominate the intermolecular interactions. The void analysis revealed a low porosity (5.81 %), suggesting a densely packed and mechanically stable lattice. Spectroscopic data corroborate coordination through both carboxylate oxygen and HMTA nitrogen donors, while DFT calculations (B3LYP/LANL2DZ) indicate a large HOMO–LUMO gap (ΔE = 4.28 eV), consistent with high kinetic stability and moderate electrophilicity (ω = 2.99 eV). The molecular electrostatic potential (MEP) map highlights electron-rich carboxylate oxygen atoms as probable electrophilic sites. Molecular docking simulations against DNA gyrase B (PDB: <span><span>4URM</span><svg><path></path></svg></span>) and New Delhi metallo-β-lactamase-1 (NDM-1, PDB: <span><span>4HL2</span><svg><path></path></svg></span>) revealed strong binding affinities (−8.1 and − 10.2 kcal/mol, respectively), involving multiple hydrogen bonds and π-interactions with key active-site residues. Overall, the combined experimental and theoretical findings confirm the robust structural integrity, electronic stability, and notable antibacterial binding potential of the complex, particularly against β-lactamase-type bacterial enzymes.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"591 ","pages":"Article 123013"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690758","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Metal–organic frameworks (MOFs) have transfigured the landscape of advanced materials, with MIL-53 (Fe) a flexible, porous structure comprising iron salts and terephthalic acidemerging as a standout candidate for next-generation applications. Renowned for its “breathing” behavior and tunable structural properties, MIL-53 (Fe) has demonstrated exceptional potential in both adsorption and photocatalysis. Early research focused on developing crystalline MOFs with optimal surface areas and porosity using diverse metal-linker combinations, but current efforts are shifting toward innovative synthesis routes and exploring their versatile functionalities. This review critically examines the state-of-the-art strategies for MIL-53 (Fe) synthesis, such as electrochemical, solvothermal, and microwave-assisted methods, evaluating their effectiveness and limitations. We emphasize the unique optoelectronic properties, high chemical stability, and adjustable band gap of MIL-53 (Fe), which collectively confer superior photocatalytic effectiveness in processes like oxygen evolution, hydrogen production, and visible-light-driven pollutant degradation. By synthesizing recent advancements, we address pivotal design considerations, discuss the impact of structural modifications, and elucidate the fundamental factors influencing MIL-53 (Fe) photoactivity. Special emphasis is placed on environmental remediation and sustainable energy applications. Future research directions are proposed, including novel functionalization strategies and heterojunction fabrication, to supplementary enhance the photocatalytic activity of MIL-53 (Fe)-based materials. This comprehensive review aims to serve as a valuable guide for researchers, fostering the continued development and application of MIL-53 (Fe) MOFs in the pursuit of greener, more sustainable technologies.
{"title":"Iron based metal–organic frameworks MIL-53 (Fe): A comprehensive review on advanced synthesis strategies and photocatalytic energy & environmental applications","authors":"Ugrabadi Sahoo , Samarjit Pattnayak , Shubhalaxmi Choudhury , Pragnyashree Aparajita , Sandip Padhiari , Garudadhwaj Hota","doi":"10.1016/j.ica.2025.123001","DOIUrl":"10.1016/j.ica.2025.123001","url":null,"abstract":"<div><div>Metal–organic frameworks (MOFs) have transfigured the landscape of advanced materials, with MIL-53 (Fe) a flexible, porous structure comprising iron salts and terephthalic acidemerging as a standout candidate for next-generation applications. Renowned for its “breathing” behavior and tunable structural properties, MIL-53 (Fe) has demonstrated exceptional potential in both adsorption and photocatalysis. Early research focused on developing crystalline MOFs with optimal surface areas and porosity using diverse metal-linker combinations, but current efforts are shifting toward innovative synthesis routes and exploring their versatile functionalities. This review critically examines the state-of-the-art strategies for MIL-53 (Fe) synthesis, such as electrochemical, solvothermal, and microwave-assisted methods, evaluating their effectiveness and limitations. We emphasize the unique optoelectronic properties, high chemical stability, and adjustable band gap of MIL-53 (Fe), which collectively confer superior photocatalytic effectiveness in processes like oxygen evolution, hydrogen production, and visible-light-driven pollutant degradation. By synthesizing recent advancements, we address pivotal design considerations, discuss the impact of structural modifications, and elucidate the fundamental factors influencing MIL-53 (Fe) photoactivity. Special emphasis is placed on environmental remediation and sustainable energy applications. Future research directions are proposed, including novel functionalization strategies and heterojunction fabrication, to supplementary enhance the photocatalytic activity of MIL-53 (Fe)-based materials. This comprehensive review aims to serve as a valuable guide for researchers, fostering the continued development and application of MIL-53 (Fe) MOFs in the pursuit of greener, more sustainable technologies.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"591 ","pages":"Article 123001"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2025-11-24DOI: 10.1016/j.ica.2025.123003
Arif Ali Mandal , Saurav Kumar , Apurba Mandal , Prodyut Dhar , Samya Banerjee
Bacterial infections are one of the serious global health concerns; new strategies to prevent bacterial infections are urgently needed. Light-responsive metal-based drugs can combat bacterial infections. Herein, we report three half-sandwich organoiridium(III)-based complexes viz., [(Cp*)Ir(phen)Cl]PF6 (Ir1), [(Cp*)Ir(phen-NO2)Cl]PF6 (Ir2), and [(Cp*)Ir(phen-NH2)Cl)]PF6 (Ir3) (where cyclopentadienyl = Cp*, 1,10 phenanthroline = phen, 5-nitro-1,10-phenanthroline = phen-NO2, 5-amino-1,10-phenanthroline = phen-NH2). The X-ray crystal structure of Ir3 revealed a half-sandwich pseudo-octahedral geometry of the complexes. An absorption band at the ca. 325–400 nm region and photostability supported the potential application of Ir1-Ir3 in antibacterial photodynamic therapy. Photophysical studies revealed that Ir1-Ir3 generated singlet oxygen (1O2) (ΦΔ = 0.14–0.11) and photo-catalytically oxidize NADH (TOF = 48.3 ± 3.2 to 54.3 ± 4.2 h−1). DFT/TD-DFT studies revealed that Ir1-Ir3 efficiently generate singlet oxygen via the type II pathway. Moreover, Ir2 showed the highest efficacy as compared to Ir1 and Ir3 against both Escherichia coli (Gram-(−)) and Staphylococcus aureus (Gram-(+)) bacteria with MIC values of 0.5 μg/mL upon visible light (400–700 nm, 10 J cm−2) exposure. Notably, Ir1-Ir3 showed no bacterial inhibition activity under dark conditions. Additionally, molecular docking studies were performed against DNA gyrase B (PDB ID: 4uro), PBP2a (PDB ID: 4CJN) protein, and FabH (PDB ID: 1EBL) protein to elucidate the binding modes of Ir1-Ir3 within the active sites, revealing crucial interactions that showed their significant activity against bacteria. Overall, in this work, we have demonstrated the promising potential of Ir(III) complexes as effective antibacterial agents under the influence of visible light.
{"title":"Cyclopentadienyl Ir(III) complexes as photosensitizers for antibacterial photodynamic therapy: experimental and computational insights","authors":"Arif Ali Mandal , Saurav Kumar , Apurba Mandal , Prodyut Dhar , Samya Banerjee","doi":"10.1016/j.ica.2025.123003","DOIUrl":"10.1016/j.ica.2025.123003","url":null,"abstract":"<div><div>Bacterial infections are one of the serious global health concerns; new strategies to prevent bacterial infections are urgently needed. Light-responsive metal-based drugs can combat bacterial infections. Herein, we report three half-sandwich organoiridium(III)-based complexes <em>viz.</em>, [(Cp*)Ir(phen)Cl]PF<sub>6</sub> (<strong>Ir1</strong>), [(Cp*)Ir(phen-NO<sub>2</sub>)Cl]PF<sub>6</sub> (<strong>Ir2</strong>), and [(Cp*)Ir(phen-NH<sub>2</sub>)Cl)]PF<sub>6</sub> (<strong>Ir3</strong>) (where cyclopentadienyl = Cp*, 1,10 phenanthroline = phen, 5-nitro-1,10-phenanthroline = phen-NO<sub>2</sub>, 5-amino-1,10-phenanthroline = phen-NH<sub>2</sub>). The X-ray crystal structure of <strong>Ir3</strong> revealed a half-sandwich pseudo-octahedral geometry of the complexes. An absorption band at the <em>ca.</em> 325–400 nm region and photostability supported the potential application of <strong>Ir1</strong>-<strong>Ir3</strong> in antibacterial photodynamic therapy. Photophysical studies revealed that <strong>Ir1</strong>-<strong>Ir3</strong> generated singlet oxygen (<sup>1</sup>O<sub>2</sub>) (Φ<sub>Δ</sub> = 0.14–0.11) and photo-catalytically oxidize NADH (TOF = 48.3 ± 3.2 to 54.3 ± 4.2 h<sup>−1</sup>). DFT/TD-DFT studies revealed that <strong>Ir1-Ir3</strong> efficiently generate singlet oxygen <em>via</em> the type II pathway. Moreover, <strong>Ir2</strong> showed the highest efficacy as compared to <strong>Ir1</strong> and <strong>Ir3</strong> against both <em>Escherichia coli</em> (Gram-(−)) and <em>Staphylococcus aureus</em> (Gram-(+)) bacteria with MIC values of 0.5 μg/mL upon visible light (400–700 nm, 10 J cm<sup>−2</sup>) exposure. Notably, <strong>Ir1</strong>-<strong>Ir3</strong> showed no bacterial inhibition activity under dark conditions. Additionally, molecular docking studies were performed against DNA gyrase B (PDB ID: <span><span>4uro</span><svg><path></path></svg></span>), PBP2a (PDB ID: <span><span>4CJN</span><svg><path></path></svg></span>) protein, and FabH (PDB ID: <span><span>1EBL</span><svg><path></path></svg></span>) protein to elucidate the binding modes of <strong>Ir1</strong>-<strong>Ir3</strong> within the active sites, revealing crucial interactions that showed their significant activity against bacteria. Overall, in this work, we have demonstrated the promising potential of Ir(III) complexes as effective antibacterial agents under the influence of visible light.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"591 ","pages":"Article 123003"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621632","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2025-11-13DOI: 10.1016/j.ica.2025.122989
Antar A. Abdelhamid , Majidah Alsaeedi , Anas Alfarsi , Manal M. Alzahrani , Obaid A. Alharbi , Mansour Alsarrani , Raafat A. El-Eisawy , Abdullah Ahmed A. Alghamdi , Aly Abdou
The bidentate Schiff base ligand RC, synthesized through sequential condensation of p-aminoacetophenone with 3,4-dichlorobenzaldehyde followed by salicylaldehyde, coordinates to Mn(II) and Cr(III) ions to form neutral octahedral complexes [Mn(RC)₂(H₂O)₂] and [Cr(RC)₂(H₂O)(Cl)]. Comprehensive characterization confirms their structures and 1:2 metal:ligand stoichiometry. Molar conductivity (8.68–8.77 μS cm2 mol−1) confirms non-electrolytic behavior. IR spectroscopy reveals coordination via phenolic oxygen (ν(OH) shift to 3461–3466 cm−1) and azomethine nitrogen (ν(C=N) shift to 1613–1616 cm−1), with new M–O/N bands (508–528 cm−1). UV–Vis spectra and magnetic moments (μeff = 1.81 B.M. for MnRC; 3.74 B.M. for CrRC) support octahedral geometry, with MnRC adopting a low-spin d5 configuration. Mass spectrometry (m/z 883.241 for MnRC; 893.775 for CrRC) and elemental analysis validate molecular integrity. DFT calculations highlight MnRC's superior reactivity: smallest HOMO-LUMO gap (2.36 eV), highest softness (0.42 eV−1), and strongest electrophilicity (7.02 eV). Antimicrobial assays show MnRC > CrRC > RC in potency, with inhibition zones up to 20 mm and activity ≤85 %. Molecular docking corroborates enhanced bioactivity, with MnRC exhibiting the highest binding affinity (−8.60 kcal/mol) against S. aureus TyrRS via H-bonding, electrostatic, and hydrophobic interactions.
{"title":"Synthesis, Structural Characterization and Biological Activity of Mn(II) and Cr(III) Complexes with a 3-(3,4-dichlorobenzenyl)-1-(4-((2-hydroxybenzylidene)amino)benzenyl)-2-propen-1-one schiff base ligand: Unraveling Electronic Factors of Bioactivity","authors":"Antar A. Abdelhamid , Majidah Alsaeedi , Anas Alfarsi , Manal M. Alzahrani , Obaid A. Alharbi , Mansour Alsarrani , Raafat A. El-Eisawy , Abdullah Ahmed A. Alghamdi , Aly Abdou","doi":"10.1016/j.ica.2025.122989","DOIUrl":"10.1016/j.ica.2025.122989","url":null,"abstract":"<div><div>The bidentate Schiff base ligand RC, synthesized through sequential condensation of p-aminoacetophenone with 3,4-dichlorobenzaldehyde followed by salicylaldehyde, coordinates to Mn(II) and Cr(III) ions to form neutral octahedral complexes [Mn(RC)₂(H₂O)₂] and [Cr(RC)₂(H₂O)(Cl)]. Comprehensive characterization confirms their structures and 1:2 metal:ligand stoichiometry. Molar conductivity (8.68–8.77 μS cm<sup>2</sup> mol<sup>−1</sup>) confirms non-electrolytic behavior. IR spectroscopy reveals coordination via phenolic oxygen (<em>ν</em>(OH) shift to 3461–3466 cm<sup>−1</sup>) and azomethine nitrogen (ν(C=N) shift to 1613–1616 cm<sup>−1</sup>), with new M–O/N bands (508–528 cm<sup>−1</sup>). UV–Vis spectra and magnetic moments (μ<sub>eff</sub> = 1.81 B.M. for MnRC; 3.74 B.M. for CrRC) support octahedral geometry, with MnRC adopting a low-spin d<sup>5</sup> configuration. Mass spectrometry (<em>m</em>/<em>z</em> 883.241 for MnRC; 893.775 for CrRC) and elemental analysis validate molecular integrity. DFT calculations highlight MnRC's superior reactivity: smallest HOMO-LUMO gap (2.36 eV), highest softness (0.42 eV<sup>−1</sup>), and strongest electrophilicity (7.02 eV). Antimicrobial assays show MnRC > CrRC > RC in potency, with inhibition zones up to 20 mm and activity ≤85 %. Molecular docking corroborates enhanced bioactivity, with MnRC exhibiting the highest binding affinity (−8.60 kcal/mol) against <em>S. aureus</em> TyrRS via H-bonding, electrostatic, and hydrophobic interactions.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"591 ","pages":"Article 122989"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145578050","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2025-11-03DOI: 10.1016/j.ica.2025.122983
Md. Zafer Alam , Md. Sameer Ahmed , Humaira Parveen , Sayeed Mukhtar , Salman A. Khan
Copper(II) ion (Cu2+) are vital trace elements however, their imbalance is linked to serious health disorders such as Wilson's disease, Menkes syndrome, and neurodegenerative conditions, as well as environmental toxicity. Conventional analytical methods, though precise, are costly and unsuitable for rapid or on-site detection. Imidazole-based chemosensors have emerged as promising alternatives because of their excellent Cu2+ binding capability, tunable photophysical properties, and simple design. Their sensing responses are mediated by chelation-enhanced fluorescence/quenching, intramolecular charge transfer (ICT), and photoinduced electron transfer (PET). Since 2015 imidazole derivatives, such as Schiff base imidazole, bis-imidazole, imidazolium salts, and N-heterocyclic carbine precursors have demonstrated excellent sensitivity, selectivity, and low detection limits, with readout modes spanning colorimetric, fluorescence turn-on/turn-off, and ratiometric sensing. These advances highlight the potential of imidazole-based chemosensors for environmental monitoring, biomedical diagnostics, and cellular imaging, while future developments aim at multifunctional probes with enhanced biocompatibility and real-time applicability.
{"title":"Imidazole-based chemosensors: A promising approach for trace copper(II) monitoring","authors":"Md. Zafer Alam , Md. Sameer Ahmed , Humaira Parveen , Sayeed Mukhtar , Salman A. Khan","doi":"10.1016/j.ica.2025.122983","DOIUrl":"10.1016/j.ica.2025.122983","url":null,"abstract":"<div><div>Copper(II) ion (Cu<sup>2+</sup>) are vital trace elements however, their imbalance is linked to serious health disorders such as Wilson's disease, Menkes syndrome, and neurodegenerative conditions, as well as environmental toxicity. Conventional analytical methods, though precise, are costly and unsuitable for rapid or on-site detection. Imidazole-based chemosensors have emerged as promising alternatives because of their excellent Cu<sup>2+</sup> binding capability, tunable photophysical properties, and simple design. Their sensing responses are mediated by chelation-enhanced fluorescence/quenching, intramolecular charge transfer (ICT), and photoinduced electron transfer (PET). Since 2015 imidazole derivatives, such as Schiff base imidazole, bis-imidazole, imidazolium salts, and N-heterocyclic carbine precursors have demonstrated excellent sensitivity, selectivity, and low detection limits, with readout modes spanning colorimetric, fluorescence turn-on/turn-off, and ratiometric sensing. These advances highlight the potential of imidazole-based chemosensors for environmental monitoring, biomedical diagnostics, and cellular imaging, while future developments aim at multifunctional probes with enhanced biocompatibility and real-time applicability.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"591 ","pages":"Article 122983"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145578048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-01Epub Date: 2025-10-24DOI: 10.1016/j.ica.2025.122963
Manik Das , Mainak Das , Soumik Laha , Uttam Kumar Das , Partha Pratim Ray , Bidhan Chandra Samanta , Tithi Maity
Three trinuclear Cd(II) complexes bearing NO₃− (1), I− (2), and SCN− (3) as counter anions are synthesized using a salane-type N₂O₂ Schiff base ligand (H₂L). Single-crystal X-ray diffraction reveals structural similarities, with the terminal Cd(II) ions adopting octahedral geometry in 1 and trigonal bipyramidal geometry in 2 and 3, while the central Cd(II) consistently exhibited a rare dodecahedral geometry, irrespective of the anion. Band gap analyses and current–voltage measurements demonstrate that the anionic residues strongly influence the electronic properties. Among them, complex 1 shows superior Schottky diode performance, attributed to both its lower band gap and additional weak interactions from the NO₃− group, highlighting its promise for electronic device applications.
{"title":"Tri-nuclear Cd(II) complexes with diverse anionic residues: unique structures and Schottky device potential","authors":"Manik Das , Mainak Das , Soumik Laha , Uttam Kumar Das , Partha Pratim Ray , Bidhan Chandra Samanta , Tithi Maity","doi":"10.1016/j.ica.2025.122963","DOIUrl":"10.1016/j.ica.2025.122963","url":null,"abstract":"<div><div>Three trinuclear Cd(II) complexes bearing NO₃<sup>−</sup> (<strong>1</strong>), I<sup>−</sup> (<strong>2</strong>), and SCN<sup>−</sup> (<strong>3</strong>) as counter anions are synthesized using a salane-type N₂O₂ Schiff base ligand (H₂L). Single-crystal X-ray diffraction reveals structural similarities, with the terminal Cd(II) ions adopting octahedral geometry in <strong>1</strong> and trigonal bipyramidal geometry in <strong>2</strong> and <strong>3</strong>, while the central Cd(II) consistently exhibited a rare dodecahedral geometry, irrespective of the anion. Band gap analyses and current–voltage measurements demonstrate that the anionic residues strongly influence the electronic properties. Among them, complex <strong>1</strong> shows superior Schottky diode performance, attributed to both its lower band gap and additional weak interactions from the NO₃<sup>−</sup> group, highlighting its promise for electronic device applications.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"591 ","pages":"Article 122963"},"PeriodicalIF":3.2,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145578049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-26Epub Date: 2025-10-26DOI: 10.1016/j.ica.2025.122971
Francisco Mastrobuono-Cordeiro , Julia H. Bormio Nunes , Gabriele de M. Pereira , Douglas H. Nakahata , Silmara C.L. Frajácomo , Wilton R. Lustri , João Ernesto de Carvalho , Douglas H. Pereira , Ana Lúcia T.G. Ruiz , Raphael E.F. de Paiva , Pedro P. Corbi
In this study, two silver(I) complexes with the nucleotide analogues 2-thiouracil (2TU) and 2,4-dithiouracil (2,4DTU) were synthesized, characterized, and assessed for their antibacterial and antitumoral activities. Elemental and thermogravimetric analyses suggest the formulas Ag₂C₄N₂H₂OS·0.5H₂O (Ag-2TU) and Ag₂C₄N₂H₂S₂·0.5H₂O (Ag-2,4DTU) for the complexes. Spectroscopic techniques (Raman, solid-state NMR and FTIR) indicated coordination of the ligands to silver ions via the nitrogen, oxygen, and sulfur atoms in the 2TU ligand and via the sulfur and nitrogen in the 2,4DTU ligand. The Ag-2TU complex and free 2,4DTU ligand exhibited antiproliferative activity against four tumor cell lines, with the highest selectivity indexes (SI = 7.2 and 4.4, respectively) for breast adenocarcinoma (MCF-7). The Ag-2,4DTU complex was active against two tumor cell lines, also with MCF-7 as the most sensitive to treatment. The free 2TU ligand inhibited three tumor cell lines, displaying the strongest effect on hypopharyngeal squamous cell carcinoma (FaDu, SI = 6.15). Additionally, Ag-2TU showed an anti-proliferative effect against FaDu and SCC-25 (squamous cell carcinoma of the tongue) cell lines. Ag-2TU showed antibacterial activity against both Gram-positive and Gram-negative strains, with MIC values between 3.56 and 1.78 mmol·L−1, while Ag-2,4DTU showed no antibacterial effect. Fluorophore displacement assays, circular dichroism, and gel electrophoresis indicated that no direct DNA binding occurs for both compounds, suggesting that this biomolecule is not a main target for this class of compounds.
{"title":"Synthesis, structural characterization and biological evaluation of silver(I) complexes with 2-thiouracil and 2,4-dithiouracil","authors":"Francisco Mastrobuono-Cordeiro , Julia H. Bormio Nunes , Gabriele de M. Pereira , Douglas H. Nakahata , Silmara C.L. Frajácomo , Wilton R. Lustri , João Ernesto de Carvalho , Douglas H. Pereira , Ana Lúcia T.G. Ruiz , Raphael E.F. de Paiva , Pedro P. Corbi","doi":"10.1016/j.ica.2025.122971","DOIUrl":"10.1016/j.ica.2025.122971","url":null,"abstract":"<div><div>In this study, two silver(I) complexes with the nucleotide analogues 2-thiouracil (2TU) and 2,4-dithiouracil (2,4DTU) were synthesized, characterized, and assessed for their antibacterial and antitumoral activities. Elemental and thermogravimetric analyses suggest the formulas Ag₂C₄N₂H₂OS·0.5H₂O (Ag-2TU) and Ag₂C₄N₂H₂S₂·0.5H₂O (Ag-2,4DTU) for the complexes. Spectroscopic techniques (Raman, solid-state NMR and FTIR) indicated coordination of the ligands to silver ions via the nitrogen, oxygen, and sulfur atoms in the 2TU ligand and via the sulfur and nitrogen in the 2,4DTU ligand. The Ag-2TU complex and free 2,4DTU ligand exhibited antiproliferative activity against four tumor cell lines, with the highest selectivity indexes (SI = 7.2 and 4.4, respectively) for breast adenocarcinoma (MCF-7). The Ag-2,4DTU complex was active against two tumor cell lines, also with MCF-7 as the most sensitive to treatment. The free 2TU ligand inhibited three tumor cell lines, displaying the strongest effect on hypopharyngeal squamous cell carcinoma (FaDu, SI = 6.15). Additionally, Ag-2TU showed an anti-proliferative effect against FaDu and SCC-25 (squamous cell carcinoma of the tongue) cell lines. Ag-2TU showed antibacterial activity against both Gram-positive and Gram-negative strains, with MIC values between 3.56 and 1.78 mmol·L<sup>−1</sup>, while Ag-2,4DTU showed no antibacterial effect. Fluorophore displacement assays, circular dichroism, and gel electrophoresis indicated that no direct DNA binding occurs for both compounds, suggesting that this biomolecule is not a main target for this class of compounds.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122971"},"PeriodicalIF":3.2,"publicationDate":"2026-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145419059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-26Epub Date: 2025-10-17DOI: 10.1016/j.ica.2025.122958
Reyaz Ahmad, Mukesh Choudhary
The synthesis and theoretical/biological evaluation of a novel Cu(II) complex [Cu(L)2]n(1) (where L is synthesized ligand) intended as a dual function agent against SARS-CoV-2 Mpro and cancer cells, is described. The complex was extensively characterized using single-crystal X-ray diffraction and spectroscopic methods as well as computational approaches. Single-crystal X-ray structure of Cu(II) complex [Cu(L)2]n(1) revealed that the coordination geometry around Cu(II) ion is distorted octahedral. The cytotoxicity activity (anticancer efficacy) of the complex was investigated on HeLa and A549 cancer cells by the MTT assay. The Cu(II) complex [Cu(L)2]n(1) showed moderate cytotoxicity against HeLa and A549 cells with IC50 values of 24.65 ± 0.11 μM and 27.34 ± 1.10 μM, respectively, at 24 h of incubation, when compared with the cisplatin under identical conditions gave IC50 values of 10.31 ± 1.63 μM (HeLa) and 11.45 ± 1.51 μM (A549), confirming that our complex is moderately active relative to the standard. To explore potential SARS-CoV-2 drug, we have also examined the molecular docking and MD simulation study of the Cu(II) complex [Cu(L)2]n(1) with the structure of the SARS-CoV-2 main protease (Mpro) Lambda (G15S) in complex with Nirmatrelvir (PDB ID: 7U28). The docking studies showed that Cu(II) complex had stronger binding affinity against SARS-CoV-2 Mpro. Strong hydrogen bond and hydrophobic interactions stabilized Cu(II) complex during the 100 ns simulation time with no significant fluctuation in the RMSD. Our work provides theoretical evidence that Cu(II) complex [Cu(L)2]n(1) can be developed as antiviral drug candidate against SARS-CoV-2 Mpro.
{"title":"Copper(II) complex as SARS-CoV-2 Nirmatrelvir inhibitor: Synthesis, crystal structure, anticancer and antiviral properties","authors":"Reyaz Ahmad, Mukesh Choudhary","doi":"10.1016/j.ica.2025.122958","DOIUrl":"10.1016/j.ica.2025.122958","url":null,"abstract":"<div><div>The synthesis and theoretical/biological evaluation of a novel Cu(II) complex [Cu(L)<sub>2</sub>]<sub>n</sub>(<strong>1</strong>) (where L is synthesized ligand) intended as a dual function agent against SARS-CoV-2 M<sup>pro</sup> and cancer cells, is described. The complex was extensively characterized using single-crystal X-ray diffraction and spectroscopic methods as well as computational approaches. Single-crystal X-ray structure of Cu(II) complex [Cu(L)<sub>2</sub>]<sub>n</sub>(<strong>1</strong>) revealed that the coordination geometry around Cu(II) ion is distorted octahedral. The cytotoxicity activity (anticancer efficacy) of the complex was investigated on HeLa and A549 cancer cells by the MTT assay. The Cu(II) complex [Cu(L)<sub>2</sub>]<sub>n</sub>(<strong>1</strong>) showed moderate cytotoxicity against HeLa and A549 cells with IC<sub>50</sub> values of 24.65 ± 0.11 μM and 27.34 ± 1.10 μM, respectively, at 24 h of incubation, when compared with the cisplatin under identical conditions gave IC<sub>50</sub> values of 10.31 ± 1.63 μM (HeLa) and 11.45 ± 1.51 μM (A549), confirming that our complex is moderately active relative to the standard. To explore potential SARS-CoV-2 drug, we have also examined the molecular docking and MD simulation study of the Cu(II) complex [Cu(L)<sub>2</sub>]<sub>n</sub>(<strong>1</strong>) with the structure of the SARS-CoV-2 main protease (M<sup>pro</sup>) Lambda (G15S) in complex with <em>Nirmatrelvir</em> (PDB ID: <span><span>7U28</span><svg><path></path></svg></span>). The docking studies showed that Cu(II) complex had stronger binding affinity against SARS-CoV-2 M<sup>pro</sup>. Strong hydrogen bond and hydrophobic interactions stabilized Cu(II) complex during the 100 ns simulation time with no significant fluctuation in the RMSD. Our work provides theoretical evidence that Cu(II) complex [Cu(L)<sub>2</sub>]<sub>n</sub>(<strong>1</strong>) can be developed as antiviral drug candidate against SARS-CoV-2 M<sup>pro</sup>.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122958"},"PeriodicalIF":3.2,"publicationDate":"2026-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145361029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Water bodies contaminated with cadmium and lead pose a serious environmental concern, and the on-site detection of these contaminants is an emerging challenge for safeguarding human health. A simple method synthesizes the novel titanium metal framework using a solvothermal process. The MOF is validated in a practical sensor interface for detecting Cd2+ and Pb2+ simultaneously over a wide linear range of analyte concentrations, achieving detection limits of 0.59 and 1.02 μg/L, respectively, for Cd2+ and Pb2+. The Ti-MOF electrode demonstrated high selectivity against common interfering ions (Ca2+, Mg2+, Cl−, NO₃−, F−), and found efficient in detecting these ions in river water samples, achieving recovery rates of 90.87 % to 113.69 % for Cd2+ and 102.12 % to 110.6 % for Pb2+. These results suggested that the Ti-MOF-based sensor is a promising candidate for the development of sustainable and portable devices for trace metal monitoring in environmental water systems.
{"title":"Highly sensitive and selective titanium-based metal-organic framework in the simultaneous detection of Cd2+ and Pb2+ in aqueous medium: A sustainable approach","authors":"Ricky Lalawmpuia , Melody Lalhruaitluangi , Sandhya Pathak , Diwakar Tiwari","doi":"10.1016/j.ica.2025.122959","DOIUrl":"10.1016/j.ica.2025.122959","url":null,"abstract":"<div><div>Water bodies contaminated with cadmium and lead pose a serious environmental concern, and the on-site detection of these contaminants is an emerging challenge for safeguarding human health. A simple method synthesizes the novel titanium metal framework using a solvothermal process. The MOF is validated in a practical sensor interface for detecting Cd<sup>2+</sup> and Pb<sup>2+</sup> simultaneously over a wide linear range of analyte concentrations, achieving detection limits of 0.59 and 1.02 μg/L, respectively, for Cd<sup>2+</sup> and Pb<sup>2+</sup>. The Ti-MOF electrode demonstrated high selectivity against common interfering ions (Ca<sup>2+</sup>, Mg<sup>2+</sup>, Cl<sup>−</sup>, NO₃<sup>−</sup>, F<sup>−</sup>), and found efficient in detecting these ions in river water samples, achieving recovery rates of 90.87 % to 113.69 % for Cd<sup>2+</sup> and 102.12 % to 110.6 % for Pb<sup>2+</sup>. These results suggested that the Ti-MOF-based sensor is a promising candidate for the development of sustainable and portable devices for trace metal monitoring in environmental water systems.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122959"},"PeriodicalIF":3.2,"publicationDate":"2026-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145419056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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