Inorganica Chimica Acta最新文献

{"title":"Investigating the binding properties of DNA/BSA with novel indole carboxylic acid complexes (M = Ni (II), Cd (II)) – A comparative analysis","authors":"Hongyan Wu,&nbsp;Xiaoshuang Zhu,&nbsp;Bing Li,&nbsp;Yanhong Yang,&nbsp;Jiaxing He,&nbsp;Shoufeng Fu,&nbsp;Jiayan Guo,&nbsp;Chenghao Wang,&nbsp;Chenxi Yang,&nbsp;Jianlin Ren","doi":"10.1016/j.ica.2025.122985","DOIUrl":"10.1016/j.ica.2025.122985","url":null,"abstract":"<div><div>Two novel complexes {[Ni(AIH)₂(H₂O)₂]·2(CH₃CH₂OH)}_n (<strong>1</strong>) and {[Cd(AIH)₂]·(CH₃CH₂OH)·2(H₂O)}_n (<strong>2</strong>), (AIH = 7-Azaindole-3-carboxylic acid), were determined by a single-crystal diffractometer, infrared spectra, elemental analysis, nuclear magnetic resonance and thermogravimetric analysis. Determination of the molecular structures of complexes by single-crystal X-ray diffraction studies revealed a slightly distorted octahedral geometry for <strong>1</strong> and a pentagonal-bipyramidal geometry for <strong>2</strong>. These complexes show 2D and 3D networks with relatively large channels filled with solvent molecules. The lipophilic properties of both complexes were assessed by measuring their log P, which are 0.17 and 0.21, indicating favorable lipophilicity. The interactions between complexes <strong>1</strong> and <strong>2</strong> with bovine serum albumin (BSA) and calf thymus DNA (CT-DNA) were examined using various techniques, such as ultraviolet-visible spectroscopy (UV–vis), fluorescence spectroscopy (FS), circular dichroism spectroscopy (CD), molecular docking and viscosity measurements. The binding constants of BSA for complexes <strong>1</strong> and <strong>2</strong> were determined to be 2.03 × 10⁶ and 1.45 × 10⁴ L·mol⁻¹, respectively. These complexes exhibit static quenching mechanisms and show a higher affinity than the ligand, as evidenced by significant hyperchromism. Both complexes were associated with CT-DNA via intercalation, exhibiting binding constants (<em>K</em>_sv) of 5.56 × 10³ and 4.74 × 10³ L·mol⁻¹, respectively. These complexes exhibit higher affinity than the ligand (3.40 × 10³ L·mol⁻¹). Temperature-dependent studies on the interactions between the complexes and BSA reveal thermodynamic parameters (Δ<em>G</em>, Δ<em>H</em> and Δ<em>S</em>) with negative values. These findings demonstrate that the binding interactions between complexes <strong>1</strong> and <strong>2</strong> and BSA are thermodynamically spontaneous and predominantly governed by hydrogen bonding and van der Waals forces. The aforementioned studies demonstrate that complexes <strong>1</strong> and <strong>2</strong> exhibit stronger binding affinity for biomolecules than free ligands, owing to synergistic interactions between the metal center and ligands. This highlights complexes <strong>1</strong> and <strong>2</strong> significant importance in the fields of bioinorganic chemistry and medicinal chemistry.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122985"},"PeriodicalIF":3.2,"publicationDate":"2025-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463711","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}

{"title":"Green syntheses of biologically potent di-hydro pyrimidinones: Supramolecular assembly, physicochemical investigations and possible theoretical studies","authors":"Jhinuk De ,&nbsp;Sutapa Deb ,&nbsp;Anuradha Tripura ,&nbsp;Arnab Bhattacharya ,&nbsp;Anirban Ganguly ,&nbsp;Abhay Sankar ,&nbsp;Manojit Roy ,&nbsp;Sajal Kundu ,&nbsp;Tarun Kumar Misra ,&nbsp;Susanta Ghanta ,&nbsp;Ranendu Kumar Nath","doi":"10.1016/j.ica.2025.122976","DOIUrl":"10.1016/j.ica.2025.122976","url":null,"abstract":"<div><div>A simple, efficient, solvent-free, and environmentally benign protocol was developed to synthesise diverse dihydropyrimidinones. This protocol is based on the condensation of aldehyde, ethyl acetoacetate, and urea or thiourea in the presence of Ag nanoparticles (Ag-NPs) as activators. Due to their unique properties, organic molecules and their supramolecular assembly have gained much attention. This research paper explores the aggregation behaviour of a synthesized 3,4-dihydropyrimidithianone at the air-water and air-solid interfaces in the presence of a standard thin-film reagent, behenic acid (BA). The results reveal an -NH … COOH type hydrogen-bonding and alkyl chain … alkyl chain hydrophobic interactions. In addition, J-type supramolecular aggregation with red-shifted fluorescent properties has also been correlated with theoretical studies.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122976"},"PeriodicalIF":3.2,"publicationDate":"2025-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463713","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}

{"title":"A review of ligand denticity in copper–Schiff Base complexes: Structural tuning toward enhanced antioxidant activity","authors":"R. Divya Mohan,&nbsp;S. Sarukrishna,&nbsp;Aparna Surendra Babu,&nbsp;Dhaya Santhosh,&nbsp;S. Ahsana Fathima,&nbsp;B. Parvathy","doi":"10.1016/j.ica.2025.122980","DOIUrl":"10.1016/j.ica.2025.122980","url":null,"abstract":"<div><div>Transition metals are known for their significant biological relevance, which is often enhanced upon coordination with Schiff-base ligands. Schiff bases, typically synthesized via the condensation of primary amines with aldehydes or ketones, form stable complexes exhibiting a range of biological properties. These include antifungal, antiviral, antitumor, anti-inflammatory, and cytotoxic activities, positioning them as promising candidates in medicinal chemistry. Moreover, their applications in homogeneous and heterogeneous catalysis have garnered increasing attention in recent years. Among various metal complexes, Copper(II) Schiff base complexes have demonstrated particularly strong bioactivity, notably as antimicrobial agents and antioxidants. This review highlights the synthesis and biological evaluation of copper(II) Schiff base complexes, structured based on the denticity of the coordinating ligands with a focused discussion on their antioxidant properties. The study encompasses original articles and review papers on the antioxidant activity of Cu(II) Schiff base complexes reported from 2010 to 2023, with selected relevant reports from 2006 also included.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122980"},"PeriodicalIF":3.2,"publicationDate":"2025-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145419055","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}

{"title":"Amidophosphine-supported AgI complexes: monomeric, dimeric and polymeric forms with diverse coordination geometries","authors":"Gazal Sabharwal,&nbsp;Khilesh C. Dwivedi,&nbsp;Maravanji S. Balakrishna","doi":"10.1016/j.ica.2025.122982","DOIUrl":"10.1016/j.ica.2025.122982","url":null,"abstract":"<div><div>A tridentate amide-pyridine-monophosphine ligand, {(<em>o</em>-PPh₂)C₆H₄C(<em>O</em>)N(H)CH₂ (C₅H₄N)} (<strong>1</strong>), has been employed to synthesize a series of Ag^I and Au^I complexes exhibiting diverse nuclearities, coordination modes, and geometries. Reactions of <strong>1</strong> with AgI and AgOAc furnished 1D coordination polymers, [(AgI{{(<em>o</em>-PPh₂)C₆H₄}C(<em>O</em>)N(H)CH₂(C₅H₄N)})_n] (<strong>2</strong>) and [(AgOAc{{(<em>o</em>-PPh₂)C₆H₄}C(<em>O</em>)N(H)CH₂(C₅H₄)})_n] (<strong>3</strong>), with Ag^I in distorted tetrahedral environments. Treatment with AgBF₄, AgClO₄, and AgNO₃ yielded cationic, dimeric P,N-coordinated complexes [(Ag)₂{{(<em>o</em>-PPh₂)C₆H₄}C(<em>O</em>)N(H)CH₂(C₅H₄N)}₂-κ²-<em>P, N</em>](X)₂ (X = BF₄ (<strong>4</strong>), X = ClO₄ (<strong>5</strong>), X = NO₃ (<strong>6</strong>)), featuring distorted linear Ag^I centres. Further reactions with AgOTf, AgPF₆, and AgSbF₆ afforded P,N,O-coordinated dimeric complexes [(Ag)₂{{(<em>o</em>-PPh₂)C₆H₄}C(O)(H)CH₂(C₅H₄N)}₂-κ)³-<em>P,N,O</em>](X)₂ (X = OTf (<strong>7</strong>), X = PF₆ (<strong>8</strong>), X = SbF₆ (<strong>9</strong>)). Notably, complex <strong>8</strong> exhibits distortion of the typically symmetrical octahedral geometry of the PF₆⁻ counterion, attributed to specific intermolecular interactions with the complex. Neutral dimeric complexes [(AgX)₂{{(<em>o</em>-PPh₂)C₆H₄}C(<em>O</em>)N(H)CH₂(C₅H₄N)}₂-κ)²-<em>P,N</em>] (X = Cl (<strong>10</strong>), Br (<strong>11</strong>)) were also isolated, with Ag^I in distorted trigonal planar geometries. Finally, reaction of <strong>1</strong> with [AuCl(SMe₂)] afforded a monomeric P-coordinated Au^I complex [(AuCl){{(<em>o</em>-PPh₂)C₆H₄}C(<em>O</em>)N(H)CH₂(C₅H₄N)}-κ)¹-<em>P</em>] (<strong>12</strong>), featuring a distorted linear geometry. These results highlight the versatile coordination behaviour of ligand <strong>1</strong> towards group 11 metal ions, leading to structurally diverse architectures.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122982"},"PeriodicalIF":3.2,"publicationDate":"2025-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463761","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}

{"title":"Multifunctional Schiff Base probe for selective V(III) sensing and potent antioxidant, antileishmanial, and antibacterial activities","authors":"Gurjaspreet Singh ,&nbsp;Samiksha Sharma ,&nbsp;Mohit ,&nbsp;Devina Sharma ,&nbsp;Tsering Diskit ,&nbsp;Jyoti ,&nbsp;Shivani Thakur ,&nbsp;Baljinder Singh ,&nbsp;Deepanjali Baliyan","doi":"10.1016/j.ica.2025.122978","DOIUrl":"10.1016/j.ica.2025.122978","url":null,"abstract":"<div><div>The present study introduces a multifunctional probe <strong>SBA</strong>, rationally designed as both a selective chemosensor for V(III) ions and a potent bioactive scaffold against infectious diseases. The <strong>SBA</strong> exhibits a remarkable detection limit of 2.6 × 10⁻⁵ M for V(III), underscoring its potential in environmental and biomedical monitoring. Comprehensive characterization was performed using (Salma et al., 2025 [<span><span>1</span></span>]⁾HNMR, ¹³C NMR, FT-IR, mass spectrometry, and single-crystal X-ray crystallography [R(reflections) = 0.0478; orthorhombic, space group P2₁2₁2₁]. Biological evaluations further highlight the versatility. It demonstrated notable antibacterial efficacy, producing inhibition zones of 17.0 mm (<em>E. coli</em>), 18.4 mm (<em>B. subtilis)</em>, 17.6 mm (<em>S. aureus</em>), 16.5 mm (<em>V. cholerae</em>), and 17.3 mm (<em>P. putida</em>), thereby establishing its broad-spectrum antimicrobial potential. In antileishmanial assays, <strong>SBA</strong> effectively suppressed <em>Leishmania donovani</em> growth at 2 mM within 48 h, with an IC₅₀ of 0.087 mM, comparable to the standard drug Miltefosine (IC₅₀ = 0.0073 mM). Moreover, <strong>SBA</strong> exhibited superior antioxidant capacity relative to ascorbic acid, achieving radical scavenging with an IC₅₀ of 4.241 μM. Collectively, these findings establish probe <strong>SBA</strong> as a dual-purpose candidate, bridging the fields of metal ion sensing and therapeutics, while providing a foundation for next-generation multifunctional molecular designs.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122978"},"PeriodicalIF":3.2,"publicationDate":"2025-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463712","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}

{"title":"Coumarin-based colorimetric fluorescent chemical sensors for highly selectively and accurately detect Cu2+ ions in water and living cells","authors":"Qian Sun ,&nbsp;Lu Ren ,&nbsp;Jing Wang ,&nbsp;Kun Bai ,&nbsp;Chang Liu ,&nbsp;Yanqi Liu ,&nbsp;Dawei Zhang","doi":"10.1016/j.ica.2025.122981","DOIUrl":"10.1016/j.ica.2025.122981","url":null,"abstract":"<div><div>Coumarin-structured (<em>E</em>)-7-(diethylamino)-3-(1-(2-(4-methylbenzo[<em>d</em>]thiazol-2- yl)hydrazono)ethyl)-2<em>H</em>-chromen-2-one (HTM) was synthesized in two steps using <em>N</em>, <em>N</em>-diethylsalicylaldehyde, ethyl acetoacetate and 4-methyl-2-hydrazine-benzothiazole as raw materials. The HTM was characterized by FT-IR, ¹H NMR, ¹³C NMR and HR-MS. It was found that the probe HTM has rapid and highly selective recognition ability for Cu²⁺ in EtOH/H₂O (1:1, <em>v</em>/v). The spectral characteristics of the probe HTM were investigated using fluorescence spectroscopy and ultraviolet-visible spectroscopy. The results showed that the binding of probe HTM to Cu²⁺ produced a significant fluorescence quenching effect, and the influence of other metal ions was negligible. In visible light, when HTM interacts with Cu²⁺, the solution changes from yellow to orange as observed by the naked eye. Subsequently, the binding mechanism of the probe HTM to Cu²⁺ was explored by Job's plot, ¹H NMR titration and DFT calculations, and it was found that they cooperated in a 1:1 manner. Linear equations for ultraviolet-visible and fluorescence intensities at different Cu concentrations were fitted, and the detection limits (LOD) were calculated to be 5.22 nM and 3.70 nM, respectively. Experimental studies on the recovery rates of standard additions indicated that the probe HTM could be used for the quantitative detection of Cu²⁺ in actual water samples. The potential application of this probe in fingerprint detection was also investigated. In addition, the probe has been successfully applied to Cu²⁺ monitoring in living cells.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122981"},"PeriodicalIF":3.2,"publicationDate":"2025-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145419054","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}

{"title":"First evidence of [Eu(NO3)5] complex with 1,10-phenanthrolinium (PhenH2)2+: effect of unlinked antenna on luminescent properties","authors":"Trofim A. Polikovskiy ,&nbsp;Victoria E. Gontcharenko ,&nbsp;Anna A. Vorobyova ,&nbsp;Igor V. Morozov ,&nbsp;Konstantin A. Lyssenko ,&nbsp;Ilya V. Taydakov","doi":"10.1016/j.ica.2025.122970","DOIUrl":"10.1016/j.ica.2025.122970","url":null,"abstract":"<div><div>In this study, we report two novel europium(III) complexes, namely (NO)₃[Eu₂(NO₃)₉] (<strong>1</strong>) and (PhenH₂)[Eu(NO₃)₅] (<strong>2</strong>). The crystal structure of <strong>1</strong> is comprised of three-dimensional anionic framework formed by [Eu(NO₃)₆] units connected <em>via</em> bridging nitrate groups and nitrosonium cations NO⁺ located in the pores of the framework. The crystal structure of <strong>2</strong>, along with molecular complex [Eu(NO₃)₅]²⁻, contains the double-protonated 1,10-phenanthroline cation (PhenH₂)²⁺, serving as a non-coordinated antenna. Single-crystal X-ray diffraction reveals a dodecahedral (in complex <strong>1</strong>) and decahedral (in complex <strong>2</strong>) Eu³⁺ coordination environment formed solely by nitrate ligands. Despite the absence of direct bonding, (PhenH₂)²⁺ efficiently sensitizes Eu³⁺ emission, indicating energy transfer <em>via</em> a long-range dipole-dipole mechanism. Quantum yields are 0.53 for <strong>1</strong> and 0.60 for <strong>2</strong>. The overall quantum yield of <strong>2</strong> is 0.51. This work demonstrates the potential of unlinked chromophores in designing efficient lanthanide emitters with tunable architecture and minimized quenching.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122970"},"PeriodicalIF":3.2,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463760","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}

{"title":"Fifty years of advances in the synthesis, structure, and properties of nickel-Dipicolinate complexes: A systematic review","authors":"Fatemeh Ghasemi ,&nbsp;Khaled Ghasemi","doi":"10.1016/j.ica.2025.122979","DOIUrl":"10.1016/j.ica.2025.122979","url":null,"abstract":"<div><div>This systematic review comprehensively charts five decades of advances in the synthesis, structure, and properties of nickel(II) complexes with 2,6-pyridinedicarboxylic acid (dipicolinic acid, H₂dipic). Unlike previous reports, this work critically analyzes exclusively crystallographically characterized examples, categorizing them based on nuclearity—from mononuclear and binuclear to higher nuclearity clusters (trinuclear, tetranuclear) and coordination polymers—and ligand protonation state (H₂dipic, Hdipic⁻, dipic²⁻). The analysis reveals how the consistent κ³-O,N,O′ coordination mode of the dipicolinate ligand provides a robust platform for engineering functionality through strategic selection of ancillary ligands and synthetic conditions. The review dedicates significant focus to establishing structure-property relationships, providing a detailed discussion of magnetic characteristics—from single-ion magnetism and supramolecular exchange to strong coupling in radical-bridged systems—alongside emerging applications in catalysis, biomedicine, and materials science. By compiling and critically evaluating all available X-ray structures, this work not only serves as a definitive reference but also identifies overarching trends and design principles, such as the “Metal Affinity Rule” for heterometallic assembly and the role of kinetic versus thermodynamic control in directing structural outcomes. This review underscores the evolution of nickel-dipicolinate chemistry from serendipitous discovery to rational design, highlighting its significant contributions to coordination chemistry and providing a roadmap for future research.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122979"},"PeriodicalIF":3.2,"publicationDate":"2025-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145463710","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}

{"title":"New copper(II) and nickel(II) complexes derived from ONO-donor tridentate Schiff base ligands and 1-methyl imidazole as co ligand for their use as antidiabetes and antioxidants: synthesis, crystal structures, DFT computational and in vitro studies","authors":"Segun D. Oladipo,&nbsp;Robert C. Luckay","doi":"10.1016/j.ica.2025.122977","DOIUrl":"10.1016/j.ica.2025.122977","url":null,"abstract":"<div><div>Copper(II) and nickel(II) complexes derived from tridentate (<em>ONO</em>) Schiff base ligands namely 5-(diethylamino)-2-(((2-hydroxy-4-nitrophenyl)imino)methyl)phenol (<strong>L1</strong>) and 5-chloro-2-((4-(diethylamino)-2-hydroxybenzylidene)amino)phenol (<strong>L2</strong>) together with 1-methyl imidazole (<strong>MeIm</strong>) as auxiliary ligand have been synthesized. The complexes have molecular formula [Ni(<strong>L1</strong>)(<strong>MeIm</strong>)] (<strong>1</strong>), [Ni(<strong>L2</strong>)(<strong>MeIm</strong>)] (<strong>2</strong>), [Cu(<strong>L1</strong>)(<strong>MeIm</strong>)] (<strong>3</strong>), and [Cu(<strong>L2</strong>)(<strong>MeIm</strong>)] (<strong>4</strong>). They were elucidated using spectroscopic techniques and their purity was confirmed by elemental analysis. Single X-ray crystallography analysis for <strong>1</strong>–<strong>3</strong> revealed that the copper(II) and nickel(II) are four-coordinated to one azomethine nitrogen atom, two oxygen atoms from <strong>L1/L2</strong> and one nitrogen atom from <strong>MeIm</strong> conforming to a slightly distorted square planar geometry. Density functional theory studies revealed that, <strong>1</strong> exhibits the smallest energy band gap (6.552 eV), suggesting it to be the most chemically reactive among the four complexes while <strong>4</strong> with energy band gap of 7.754 eV is suggested to be the most stable. All the complexes displayed good α-glucosidase inhibition activity and even outshined acarbose, the reference drug used for this study. Complex <strong>3</strong>, with an IC₅₀ value of 14.19 mM showed the highest α-glucosidase inhibition ability while acarbose with an IC₅₀ value of 17.98 mM displayed the least activity. Complexes <strong>1</strong>–<strong>4</strong> as well as acarbose, only inhibit α-amylase at concentrations &gt;100 mM at the experimental conditions for this assay. Complexes <strong>1</strong>–<strong>4</strong> exhibited good NO^• radical scavenging ability and complex <strong>1</strong> with an IC₅₀ value of 17.98 mM showing the highest activity while quercetin with an IC₅₀ value of &gt;100.00 mM showing the least activity. For the DPPH assay, complex <strong>1</strong> with an IC₅₀ value of 28.75 mM has the highest DPPH free radical scavenging ability followed by <strong>4</strong>, <strong>3</strong> and <strong>2</strong>, however, none of them performed better than quercetin. The complexes predicted physicochemical and pharmacokinetic parameters complied with Lipinski's Ro5.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122977"},"PeriodicalIF":3.2,"publicationDate":"2025-10-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145419053","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}

{"title":"Synthesis, structural characterization and biological evaluation of silver(I) complexes with 2-thiouracil and 2,4-dithiouracil","authors":"Francisco Mastrobuono-Cordeiro ,&nbsp;Julia H. Bormio Nunes ,&nbsp;Gabriele de M. Pereira ,&nbsp;Douglas H. Nakahata ,&nbsp;Silmara C.L. Frajácomo ,&nbsp;Wilton R. Lustri ,&nbsp;João Ernesto de Carvalho ,&nbsp;Douglas H. Pereira ,&nbsp;Ana Lúcia T.G. Ruiz ,&nbsp;Raphael E.F. de Paiva ,&nbsp;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⁻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.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"590 ","pages":"Article 122971"},"PeriodicalIF":3.2,"publicationDate":"2025-10-26","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}