Inorganica Chimica Acta最新文献

{"title":"A novel 3d-4f two dimensional molecular assembly: synthesis, structure, magnetic, thermal and Hirshfeld surface studies","authors":"Rupam Sen ,&nbsp;Mahananda Roy ,&nbsp;Arghyadip Kole ,&nbsp;Arpan Dolui ,&nbsp;Paula Brandão ,&nbsp;Zhi Lin","doi":"10.1016/j.ica.2025.122932","DOIUrl":"10.1016/j.ica.2025.122932","url":null,"abstract":"<div><div>A novel 3d-4f framework has been synthesized with the formula, [Cu₂Gd₂(L)₄(HL)₂(H₂O)₄]_n (where, H₂L = 3-hydroxypicolinic acid) (<strong>1</strong>). Compound <strong>1</strong> was characterized by single crystal X-ray diffraction. The structure analysis reveals that the compound possesses 2D network structure. In the structure Gd ions are in square antiprism geometry whereas the copper ions adopt distorted octahedral geometry. The Gd ions are forming a Gd₂-dimeric unit (Gd1-Gd1) bridging by the carboxylate oxygen atoms. These units are further bonded by the octahedral copper centers alternately forming a one dimensional <em>zig-zag</em> chain motif. A better overview of the crystal structure of <strong>1</strong> shows that dimeric unit formulated as {Gd₂} forms a 1D chain which are linked through the Cu(L) unit and the monoprotonated ligand forming a two dimensional network and this propagates along the crystallographic <em>bc</em>-plane. Compound <strong>1</strong> was subjected for variable temperature magnetic susceptibility measurement. Magnetic study reveals that compound <strong>1</strong> possesses weak ferromagnetic interaction basically due to 3d-4f exchange interaction. In-situ variable temperature PXRD measurement was also carried. PXRD patterns clearly reveal the formation of bimetallic mixed-oxide at higher temperature with particular stoichiometry. Hirshfeld surface (HS) analysis was done to explore the intermolecular contacts present within the molecular crystal.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122932"},"PeriodicalIF":3.2,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217448","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, characterization, and biological studies of some lanthanide pyridine Acylhydrazone Schiff Base complexes","authors":"Ziyad A. Taha ,&nbsp;Sondos M. Derbas ,&nbsp;Abdellatif Ibdah ,&nbsp;Hassan Abul-Futouh ,&nbsp;Ahmed K. Hijazi ,&nbsp;Phil Köhler ,&nbsp;Wolfgang Weigand ,&nbsp;Waleed Al Momani","doi":"10.1016/j.ica.2025.122938","DOIUrl":"10.1016/j.ica.2025.122938","url":null,"abstract":"<div><div>A series of dinuclear lanthanide complexes with the general formula [NHEt₃]₂[<strong>Ln</strong>₂(<strong>L</strong>)₂(NO₃)₄]∙<em>n</em>H₂O (<strong>Ln</strong> = La (<strong>1</strong>, <em>n</em> = 4), Pr (<strong>2</strong>, <em>n</em> = 3), Nd (<strong>3</strong>, <em>n</em> = 4), Sm (<strong>4</strong>, <em>n</em> = 3), Eu (<strong>5</strong>, <em>n</em> = 4), Gd (<strong>6</strong>, <em>n</em> = 4), Tb (<strong>7</strong>, <em>n</em> = 4), Dy (<strong>8</strong>, <em>n</em> = 4); <strong>H</strong>_{<strong>2</strong>}<strong>L</strong> = (<em>E</em>)-N′-(2-hydroxy-5-methoxybenzylidene)picolinohydrazide; NEt₃ = triethylamine) were synthesized and characterized using a range of techniques, including UV–Vis, FTIR, ¹H and ¹³C NMR spectroscopy, elemental analysis, molar conductance, thermal analysis, scanning electron microscopy (SEM), and single-crystal X-ray diffraction. The structural formula indicates that each compound is a dinuclear lanthanide complex. In each case, the <strong>Ln</strong>³⁺ ion is coordinated by two bidentate nitrate anions, two alkoxide oxygen atoms, one azomethine nitrogen atom, one phenolate oxygen atom, and one pyridyl nitrogen atom. All <strong>Ln</strong>³⁺ <!--> complexes exhibit a nine-coordinate geometry, with the dinuclear core featuring two lanthanide centers bridged by two alkoxide groups from two ligand molecules. Single-crystal X-ray diffraction was carried out for complex <strong>8</strong>, revealing that the asymmetric unit comprises a <strong>Dy</strong>^{<strong>3+</strong>} ion, one <strong>L</strong>²⁻ ligand, a bidentate nitrate anion, and one coordinated DMF molecule. Antioxidant activity, evaluated via the DPPH assay, showed that all complexes displayed enhanced radical scavenging ability compared to the free ligand <strong>H</strong>_{<strong>2</strong>}<strong>L</strong>, with complex <strong>5</strong> exhibiting the highest activity (58 %). Antibacterial assays against both Gram-positive and Gram-negative bacteria demonstrated moderate activity against Gram-negative strains and weak activity against Gram-positive strains.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122938"},"PeriodicalIF":3.2,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217453","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":"Naphthalene and amino-substituted silacyclopropanyl complexes of ytterbium(II)","authors":"Qin Su,&nbsp;Cheng Xu,&nbsp;Yaofeng Chen","doi":"10.1016/j.ica.2025.122931","DOIUrl":"10.1016/j.ica.2025.122931","url":null,"abstract":"<div><div>A naphthalene and amino-substituted silacyclopropanyl potassium, [(Me₃Si)(DIPP)NSi(C₁₀H₈)K(THF)₂]₂ (<strong>N-Si-K</strong>), was synthesized. Reactions of <strong>N-Si-K</strong> with ytterbium(II) iodide [L1Yb(THF)(<em>μ</em>-I)]₂ (L1 = [MeC(NDIPP)CHC(Me)(NCH₂CH₂NMe₂)]⁻, DIPP = 2,6-(^<em>i</em>Pr)₂C₆H₃), [L2Yb(<em>μ</em>-I)]₂ (L2 = [^<em>t</em>BuC(NDIPP)CHC(^<em>t</em>Bu)(NCH₂CH₂NMe₂)]⁻), or [L3Yb(<em>μ</em>-I)]₂ (L3 = [MeC(NDIPP)CHC(Me)(NCH₂CH₂N(Me)CH₂CH₂NMe₂)]⁻) afforded the corresponding ytterbium(II) silacyclopropanyl complexes <strong>1</strong>–<strong>3</strong>. Complexes <strong>2</strong> and <strong>3</strong> were characterized by single crystal X-ray diffraction. Complexes <strong>2</strong> and <strong>3</strong> are less stable than complex <strong>1</strong> and decompose at room temperature. Complex <strong>1</strong> reacts with 2 equivalents of triphenylphosphine sulfide to produce an ytterbium(II) complex [Yb{MeC(NDIPP)C(Si(NDIPPSiMe₃)S₂)HC(Me)(NCH₂CH₂NMe₂)}]₂ (<strong>4</strong>) and releases naphthalene and PPh₃. Complex <strong>2</strong> reacts with 3 equivalents of 1-isocyanoadamantane to provide an unusual ytterbium(III) complex [L2Yb{N(Ad)C}₂Si(CN)NDIPP(SiMe₃)] (<strong>5</strong>) through multiple steps.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122931"},"PeriodicalIF":3.2,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217451","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":"Transamidation of carboxamides with amines – An intramolecular CN cleavage/CN coupling reaction catalyzed by Ruthenium(II) complexes based on isonicotinichydrazones","authors":"Jayapratha Gunasekaran ,&nbsp;Gowtham Sekar ,&nbsp;Denzil Britto Christopher Leslee ,&nbsp;Narmatha Venkatesan ,&nbsp;Luis G. Alves ,&nbsp;Ana M. Martins ,&nbsp;Shanmuga Bharathi Kuppannan","doi":"10.1016/j.ica.2025.122936","DOIUrl":"10.1016/j.ica.2025.122936","url":null,"abstract":"<div><div>A series of half-sandwich [Ru(η⁶-<em>p</em>-cymene)(Cl)(isonicotinichydrazone)] complexes were synthesized and fully characterized by FT-IR, UV–Vis, NMR and ESI-MS spectroscopy. The solid-state molecular structure of [Ru(η⁶-<em>p</em>-cymene)(Cl)(L)] (L = N′-((naphthalen-5-yl)methylene)isonicotinohydrazide) determined by single-crystal X-ray diffraction shows a three-legged piano-stool geometry around the metal center. The catalytic activity of this new family of Ru(II) complexes was also studied in the catalytic transamidation of primary amides with primary amines to form secondary amides. The catalytic mechanism involves transamidation that likely occurs through intramolecular annulation and C<img>N bond cleavage to form secondary amides. A variety of substrates have been tested showing good to excellent yields (75–96 %) under mild reaction conditions.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122936"},"PeriodicalIF":3.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217450","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":"Crystal structure, bioactivity and in silico binding simulations of NiII and ZnII Thiosemicarbazone complexes","authors":"Qurat Ul Ain ,&nbsp;Charanjit Kaur ,&nbsp;Pooja ,&nbsp;Ray J. Butcher ,&nbsp;Rekha Sharma","doi":"10.1016/j.ica.2025.122934","DOIUrl":"10.1016/j.ica.2025.122934","url":null,"abstract":"<div><div>Ni^II (<strong>1</strong>) and Zn^II (<strong>2</strong>) complexes of thiosemicarbazones were synthesized and characterized using elemental analysis, FT-IR spectroscopy, mass spectrometry and X-ray crystallography. Both the complexes crystalized in monoclinic crystal system with space group P1 21/n 1 (<strong>1</strong>) and I 2/a (<strong>2</strong>). The geometries confirmed from X-ray structure for <strong>1</strong> and <strong>2</strong> are square planar and distorted tetrahedral respectively. The ADME predictions indicate that the designed molecules are good for oral intake as the overall log P is around 2 and less than 5 with predicted intestinal absorption of &gt;80 % except complex <strong>1</strong>. Highest docking score of −8.5 Kcal/mol obtained for complex <strong>2</strong> through in silico docking studies, which was evaluated in colorectal cancer as EGFR inhibitor gave indication of possibility of high anti-cancer activity of this molecule against HCT 116 cell line. Complex <strong>2</strong> has shown good in-vitro anticancer activity (IC₅₀ = 2.46 ± 0.07) against HCT 116 cell line and antitubercular activity (MIC = 1.6 μg/mL) against <em>Mycobacterium tuberculosis</em> H37RV strain as predicted by docking studies.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122934"},"PeriodicalIF":3.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217447","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":"Blue-emitting iridophosphors featuring difluorophenylpyridine groups for solution-processed OLEDs","authors":"Jiangyu Zhu ,&nbsp;Lixiang Li ,&nbsp;Xianxi Liang ,&nbsp;Baohua Zhang ,&nbsp;Song Guo","doi":"10.1016/j.ica.2025.122935","DOIUrl":"10.1016/j.ica.2025.122935","url":null,"abstract":"<div><div>Two blue-emissive cationic iridophosphors (<strong>Ir1</strong> and <strong>Ir2)</strong> featuring 2-(2,4-difluorophenyl)pyridine as the cyclometalated ligand, and 2-(pyrazol-1-yl)pyridine (pzpy) and 4-(dimethylamino)-2-(pyrazol-1-yl)pyridine (dmapzpy) as the auxiliary ligands have been synthesized, and the luminescent characterization of these emitters has been investigated. Solution-phase photoluminescence spectra of <strong>Ir1/Ir2</strong> in CH₂Cl₂ exhibited blue emission peaking at 453 and 456 nm, respectively. The electroluminescence based on the two complexes suggested that the electroluminescent performance of the devices significantly improved with increasing the doping concentration. Among them, the device doped with 30 wt% <strong>Ir1</strong> demonstrated the optimal performance with the EQE_max of 4.97 %, the maximum luminance of 280 cd/m², the CE_max of 9.30 cd/A, and the PE_max of 5.31 lm/W.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122935"},"PeriodicalIF":3.2,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217456","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":"Structural robustness of crystalline sulfonated calix[4]arene complexes incorporating organic and metal cations","authors":"Irene Ling ,&nbsp;Alexandre N. Sobolev ,&nbsp;Charles S. Bond ,&nbsp;Colin L. Raston","doi":"10.1016/j.ica.2025.122933","DOIUrl":"10.1016/j.ica.2025.122933","url":null,"abstract":"<div><div>Six different sulfonated calix[4]arene-based compounds incorporating diverse metal ions (Na⁺, Y³⁺, Gd³⁺), organic guests (1-ethyl-3-methylimidazolium, EMIM⁺, tetraphenylphosphonium, PPh₄⁺), and solvents were synthesized and structurally characterized. Single-crystal X-ray analysis showed that the calixarene scaffold consistently adopts the typical cone conformation, stabilized by multiple weak intramolecular interactions. Subtle variations in metal cation coordination (e.g., mono- versus hetero-metallic assemblies) drive minor shifts in the coordination geometry, leading to previously unreported polymorphic forms and coordination motifs. In metal-only frameworks, sodium ions bridge sulfonate groups to form tightly packed bilayers devoid of guest inclusion, while heterometallic Y<img>Na networks enhance structural stability through complementary coordination and supramolecular forces. The introduction of bulky PPh₄⁺ cations expands the unit cell sixfold involving C-H···π interactions without disrupting primary metal-ligand coordination interactions. In contrast, complex with both EMIM⁺ and PPh₄⁺ exhibit mixed host-guest behaviour where EMIM⁺ is included in the calixarene cavity, while PPh₄⁺ molecules fill the interstices/voids between the bilayers. A new PPh₄⁺ inclusion polymorph displays unique mixed phenyl embraces and significantly increased hydration relative to known structures. Collectively, these findings reveal how minimal compositional adjustments govern crystal packing and host-guest inclusion, providing valuable insights for the design of customised calixarene-based materials.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122933"},"PeriodicalIF":3.2,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217449","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, characterizations, and in vitro anticancer activity of di μ-acetato binuclear Zn(II) complexes with thiosemicarbazone ligands","authors":"Shivendra Kumar Pandey ,&nbsp;Anand Kumar Patel ,&nbsp;Seema Gupta ,&nbsp;Ray J. Butcher ,&nbsp;A. Acharya ,&nbsp;Manoj Kumar Bharty","doi":"10.1016/j.ica.2025.122926","DOIUrl":"10.1016/j.ica.2025.122926","url":null,"abstract":"<div><div>Here, we report di μ-acetato bridged Zn(II) complexes {<strong>[Zn(μ-ac)CyHCT]</strong>_{<strong>2</strong>} and <strong>[Zn(μ-ac)CyBHCT]</strong>_{<strong>2</strong>}} containing thiosemicarbazone alias hydrazine-1-carbothioamide ligands {<em>N</em>-Cyclohexyl-2-(1-(pyridin-2-yl)ethylidene)hydrazine-1-carbothioamide <strong>(HCyHCT)</strong> and <em>N</em>-Cyclohexyl-2-(phenyl(pyridin-2-yl)methylene)hydrazine-1-carbothioamide <strong>(HCyBHCT)</strong>}. The crystal structure of complexes shows that the Zn(II) centre is coordinated in a distorted trigonal bipyramidal configuration by three thiosemicarbazone atoms (two N and one S) and by an O atom from each of the two acetate groups. Further, di μ-acetato bridges in <strong>[Zn(μ-ac)CyBHCT]</strong>_{<strong>2</strong>} are showing linkage isomerism. The ligand and complexes were further studied for their anticancer activities against the HT-29 (human colon) and DL (Dalton's lymphoma cells) cancer cells. The results imply that these compounds have superior cytotoxic activity against HT-29 cells. Additionally, among all the compounds <strong>[Zn(μ-ac)CyHCT]</strong>_{<strong>2</strong>} has the most significant cytotoxic response with an IC₅₀ value close to 150 μM and 110 μM upon 24 h and 48 h incubation, respectively. Further assays DAPI staining, AO/EtBr dual staining, ROS production, and mitochondrial membrane potential measurement, were also performed to gain insights into the mechanism of cell death, and found that reduced and increased ROS production, highlighting mitochondrial-dependent apoptosis as the major mechanism for tumour cell death. In addition, the biocompatibility was further tested with HEK-293 (normal kidney) cells, which suggests the complex is biocompatible with a marginal cytotoxicity to normal cells.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122926"},"PeriodicalIF":3.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217454","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":"Structure and bonding in molecular and ionic complexes of iodine monochloride with pyrazine","authors":"Elena I. Davydova,&nbsp;Anna V. Pomogaeva,&nbsp;Dar'ya V. Spiridonova,&nbsp;Anna S. Lisovenko,&nbsp;Alexey Y. Timoshkin","doi":"10.1016/j.ica.2025.122927","DOIUrl":"10.1016/j.ica.2025.122927","url":null,"abstract":"<div><div>Structures of molecular and ionic compounds of ICl with pyrazine (pyz) have been established for the first time by X-ray diffraction structural analysis. In the molecular complex ICl∙pyz∙ICl (<strong>1)</strong> pyrazine serves as bidentate nonchelating ligand. The ionic complexes [Hpyz]⁺[ICl₂]⁻ (<strong>2)</strong> and [I₂∙pyz…Hpyz∙I₂]Cl (<strong>3</strong>) exhibit distinct coordination bonding patterns. The structural motif of <strong>2</strong> features infinite […pyz…H-pyz…]⁺ hydrogen bonded cationic chains and distinct [ICl₂]⁻ counterions, which interact with cationic chain not only through electrostatic anion–cation attraction but also via weak C<img>H⋯Cl hydrogen bonds.</div><div>In very peculiar structure of <strong>3</strong>, the iodine molecules act as bidentate Lewis acid, bridging the hydrogen-bonded cations [pyz…Hpyz]⁺ and the chloride anions in the infinite, almost linear chains (…I₂…pyz…Hpyz⁺…I₂…Cl⁻…I₂∙pyz…Hpyz⁺…I₂…Cl⁻…)_∞. Quantum chemical computations allowed to rationalize reactivity and establish a chemical bonding in the compounds. The dominant binding motif is governed by hydrogen bonds in [pyz…Hpyz]⁺ fragments and donor-acceptor halogen bonds Cl⁻ → I–I ← N, where iodine molecules serve as bidentate Lewis acids. Unusual linear arrangement of two Lewis acids I₂∙pyz and I₂∙Hpyz⁺ around Cl⁻ anion in <strong>3</strong> is facilitated due to packing effects forced by π-π staking between peripheral pyrazine rings.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122927"},"PeriodicalIF":3.2,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217457","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 of cobalt(III)/copper(II) complexes of N,O chelators and their DFT optimization and biological evaluation","authors":"Nitanshu Dhama,&nbsp;Mritunjay Kumar Tiwari,&nbsp;Vijay Kumar Vishvakarma,&nbsp;Rohit Yadav,&nbsp;Manish Kumar,&nbsp;Dhanraj T. Masram","doi":"10.1016/j.ica.2025.122928","DOIUrl":"10.1016/j.ica.2025.122928","url":null,"abstract":"<div><div>Three different metal complexes of formula [Co(nal)₂phen], <strong>1a</strong>, [Co(bipyam)₂] <strong>1b</strong> and [Cu(bpy)(1-Melm)(H₂O)Cl], <strong>1c</strong> (where nal = nalidixic acid, bpy = 2,2′-bipyridine, phen = 1,10-phenanhroline, bipyam = 2,2′-dipyridylamine and 1-Melm = 1-methylimidazole) have been synthesized and structurally characterized by UV/visible, FT-IR, mass spectrometry and X-ray crystallography measurements. The tetra-coordinate of complex <strong>1b</strong> adopts a square planar and hexa- and penta-coordinate complexes (<strong>1a</strong> &amp; <strong>1c)</strong> show distorted octahedral and tetrahedral geometry configurations. Density functional theory (DFT) calculations were used to optimize the molecular orbital depiction for the complexes. Utilizing a series of biophysical techniques to examine the <em>in vitro</em> binding studies of complexes (<strong>1a</strong>-<strong>1c</strong>) with BSA and DNA. The observed results were satisfied with strong binding interaction of complexes (<strong>1a</strong>-<strong>1c</strong>) in the subdomain IIIA of BSA as well as in the phosphate backbone of the DNA helix and follow the trend <strong>1a</strong> &gt; <strong>1c</strong> &gt; <strong>1c</strong>. In addition, the variation in the ability of complexes to cleave BSA and DNA has also been explored by electrophoretic mobility spectrometry, which concluded that complexes have excellent cleavage ability. The computational (MD) study of the complexes (<strong>1a</strong>-<strong>1c</strong>) was attributed to the nature of ligands bound to the metal centre that influences their <em>in vitro</em> activities. The antibacterial study concluded that the largest inhibition zone occurred in <strong>1a</strong> as compared to neomycin and other complexes. Further, these complexes have also revealed a significant antioxidant activity against DPPH radical. Cytotoxicity studies on three cancer cell lines (MCF-7, A-549 &amp; HeLa) showed that complex <strong>1a</strong> with the nal and phen ligands exhibited higher toxicity at both 24 h &amp; 48 h, respectively.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"589 ","pages":"Article 122928"},"PeriodicalIF":3.2,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217455","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}