Journal of Inorganic Biochemistry最新文献

{"title":"Novel erbium complex with anticancer activity against radiation resistant lung adenocarcinoma cells","authors":"Hao Wang ,&nbsp;Guozhu Ren ,&nbsp;Yue Xu ,&nbsp;Ruiping Deng ,&nbsp;Rui Wang ,&nbsp;Liang Zhou","doi":"10.1016/j.jinorgbio.2025.112902","DOIUrl":"10.1016/j.jinorgbio.2025.112902","url":null,"abstract":"<div><div>In this work, novel erbium complex with anticancer activity against radiation resistant lung adenocarcinoma cells was obtained and demonstrated. Firstly, stronger inhibitory effect of Er³⁺ on non-small cell lung cancer (NSCLC) cells and NSCLC- radiation resistant (RR) cells was experimentally confirmed. Then, by selecting highly biocompatible porphyrins as ligands, a novel erbium complex tetraphenylporphyrin erbium acetylacetonate (Er(acac)TPP) was synthesized and purified. Compared with Cisplatin, notably, Er(acac)TPP exhibits relatively higher inhibitory efficiency on NSCLC-RR cells. Moreover, the toxicities of Er(acac)TPP to normal cells are much lower than that of cancer cells. Subsequently, cell expansion, increased apoptosis, a decline in mitochondrial membrane potential (MMP), an accumulation of intracellular reactive oxygen species (ROS), increased Caspase-9 protein level and G2/M arrest were seen. These data all pointed to Er(acac)TPP as a possible candidate for more research and development as a chemotherapeutic drug.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112902"},"PeriodicalIF":3.8,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An insight into porphyrin carbamate derivatives and a Cu(II) metalloporphyrin as G-quadruplex binder: Synthesis, single crystal characterization, binding ability and anti-tumor potential","authors":"Xinyan Zou ,&nbsp;Wenting Xiao ,&nbsp;Xiang Zhou ,&nbsp;Rui Shen ,&nbsp;Aihong Yang ,&nbsp;Xiaodi Kou","doi":"10.1016/j.jinorgbio.2025.112901","DOIUrl":"10.1016/j.jinorgbio.2025.112901","url":null,"abstract":"<div><div>Telomere with a G-quadruplex (Gq) structure is a recognized anti-tumor target. It was found that the aromatic plane of porphyrin may form π-π interactions with the Gq structure and the coordination of metal ions to porphyrin may increase its aromatic plane. Therefore, in this work, two porphyrin carbamate derivatives (<strong>1</strong> and <strong>2</strong>) and a Cu(II) metalloporphyrin (<strong>1-Cu</strong>) were designed and synthesized. The single crystals of <strong>1</strong> and <strong>1-Cu</strong> were obtained and characteristics related to the binding interactions were analyzed at molecular level. With further Hirshfeld surface, molecular electrostatic potential, and frontier molecular orbital analyses, it was revealed that porphyrin ring, phenyl carbamate side chain and the coordinated copper ion may form synergistic binding forces with the Gq structure. Subsequently, binding ability and binding mode were tested with UV–Vis, fluorescence, and circular dichroism spectroscopies and PCR-stop method. Result showed that all three compounds selectively bound to Gq with the highest binding constant of 3.19 × 10⁷, which was an order of magnitude higher than those to the duplex DNA. Further molecular docking and molecular dynamics simulations supported the synergistic end stacking and groove binding modes. At last, anti-tumor potentials were evaluated with cytotoxicity, cell staining, cell apoptosis, and cell migration assays. Results showed that compared with the positive control drug, the IC₅₀ values of <strong>1</strong> and <strong>1-Cu</strong> to the tumor cells were significantly lower, and their cytotoxicities to tumor cells were much higher than those to normal cells. Therefore, this work provided important information for designing novel drugs targeting Gq telomere.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112901"},"PeriodicalIF":3.8,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143673124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An oral delivery approach for riboflavin-targeted platinum(II)-loaded lipid nanoparticles into alginate-gelatin matrices against 2D and 3D colorectal carcinoma models","authors":"Tugce Boztepe ,&nbsp;Federico Karp ,&nbsp;Silvia Cabrera ,&nbsp;José Aleman ,&nbsp;Diego G. Lamas ,&nbsp;Cristián Huck-Iriart ,&nbsp;Germán A. Islan ,&nbsp;Ignacio E. León","doi":"10.1016/j.jinorgbio.2025.112900","DOIUrl":"10.1016/j.jinorgbio.2025.112900","url":null,"abstract":"<div><div>This study investigated the use of riboflavin-targeted Nanostructured Lipid Carriers (R-NLCs) to deliver a platinum-based anticancer drug [PtCl(8-O-quinolinate)(dmso)] (8-QO-Pt) to colorectal cancer cells. Three different R-8-QO-Pt-NLC formulations were prepared via hot-homogenization by ultrasonication method. The physicochemical characterizations of NLCs were analyzed by small- and wide-angle X-ray scattering (SAXS/WAXS) and fourier transformed infrared spectroscopy (FTIR). The cytotoxic effects and IC₅₀ values of R-8-QO-Pt-NLC formulations were compared with those of the free 8-QO-Pt. Cellular uptake and apoptosis were evaluated towards HCT 116 cells in monolayer (2D). The liquid overlay technique was used to generate 3D multicellular tumor spheroids, MCTS. The anticancer and antimetastatic activities of the free 8-QO-Pt and R-8-QO-Pt-NLCs were determined in MCTS. The results revealed that R-8-QO-Pt-NLC exhibited greater cytotoxicity and lower IC₅₀ values than free 8-QO-Pt in both 2D and 3D cell cultures. Furthermore, results showed that the volumes of the spheroids were reduced in response to increasing concentrations of R-8-QO-Pt-NLC, showing higher inhibition of cell migration in colorectal cancer spheroids at concentrations of 10.0, 15.0, and 25.0 μM than free 8-QO-Pt. To provide protection against gastric acid conditions, an additional drug delivery system based on alginate (Alg) and gelatin (Gel) beads for R-8-QO-Pt-NLC oral administration was developed. While free and R-NLC encapsulated 8-QO-Pt were practically inactivated at pH 1.2 and 37 °C, it was revealed that the Alg-Gel beads retain 5.7 times the initial activity of the R-8-QO-Pt-NLC. The findings of this research indicate that R-8-QO-Pt-NLC embedded in Alg-Gel beads are promising hydrogels for targeted colorectal delivery systems.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112900"},"PeriodicalIF":3.8,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Broadening the chemical diversity of oxidovanadium(V) complexes for targeting neglected tropical diseases","authors":"Gonzalo Scalese ,&nbsp;Nicolás Pérez ,&nbsp;Josefina Pereyra ,&nbsp;Yasmina Sanabria ,&nbsp;Olivier Blacque ,&nbsp;Ignacio Machado ,&nbsp;Leticia Pérez-Díaz ,&nbsp;Dinorah Gambino","doi":"10.1016/j.jinorgbio.2025.112891","DOIUrl":"10.1016/j.jinorgbio.2025.112891","url":null,"abstract":"<div><div>Chagas disease and Leishmaniasis, caused by <em>Trypanosoma cruzi</em> and <em>Leishmania spp.</em>, respectively, are highly prevalent neglected tropical diseases (NTDs) that pose significant global health challenges. In our pursuit of effective vanadium-based therapeutics against these diseases, we previously developed several series of oxidovanadium(V) complexes featuring bidentate bioactive ligands and Schiff base tridentate ligands. The current study extends our previous research by incorporating in the same molecule, a tridentate bromo-substituted isonicotinyl hydrazone Schiff base ligand, BrIS, and a 8-hydroxyquinoline derivative (L), leading to the synthesis and comprehensive characterization of five new complexes, [V^VO(BrIS-2H)(L-H)]. Most of new complexes exhibited activity in the micromolar range against the infective trypomastigote form of <em>T. cruzi</em> (EC_{50, 24h}: 0.73–7.95 μM) and against <em>L. infantum</em> promastigotes (IC_{50, 5 days}: 1.14–1.16 μM) and some of them showed good selectivity indexes towards the parasites (SI up to 52). Notably, the vanadium uptake by the parasites was higher for the new [V^VO(BrIS-2H)(L-H)] compounds compared to [V^VO(IN-2H)(L-H)] analogues previously developed, where IN is the structurally related 2-hydroxy-1-naphtaldehyde isonicotinoylhydrazone ligand, with accumulation in the soluble cell fraction. High-dose incubations resulted in trypanocidal effects and suggested the generation of reactive oxygen species (ROS). Further analysis revealed that [V^VO(BrIS-2H)(L-H)] complexes induced a higher percentage of apoptosis, whereas the [V^VO(IN-2H)(L-H)] series was associated with autophagic cell death. These findings highlight the potential of the [V^VO(BrIS-2H)(L-H)] series as promising anti-<em>T. cruzi</em> agents and underscore the need for further research to optimize their therapeutic efficacy and explore their mechanisms of action.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112891"},"PeriodicalIF":3.8,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143668695","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preparation of ferrocene‑iridium(III) acylhydrazone complexes and their anticancer application against A549 cell line","authors":"Wenzhi Yang ,&nbsp;Jia Wen ,&nbsp;Xicheng Liu ,&nbsp;Jinfeng Liu","doi":"10.1016/j.jinorgbio.2025.112899","DOIUrl":"10.1016/j.jinorgbio.2025.112899","url":null,"abstract":"<div><div>Two ferrocene‑iridium(III) acylhydrazone complexes (<strong>Fe-Ir1</strong> and <strong>Fe-Ir2</strong>) were designed and synthesized, which showed excellent anti-proliferative activity against A549 human lung adenocarcinoma and A549/DDP (cisplatin-resistant) cell lines, especially for <strong>Fe-Ir1</strong> (IC₅₀ = 10.2 ± 0.4 μM, twice that of cisplatin). Meanwhile, <strong>Fe-Ir1</strong> showed low toxicity to BEAS-2B cells (normal dividing human bronchial epithelial cells), indicating its favorable selectivity. <strong>Fe-Ir1</strong> entered A549 cells following an non-energy-dependent pathway, targeted lysosomes, induced changes in lysosomal membrane permeability, reduced glycolytic stress, arrested cell cycle, then promoted early-stage apoptosis and effectively inhibited cell migration. Western blotting also showed that the <strong>Fe-Ir1</strong> could promote the expression of Bax protein and inhibited Bcl-2 and PARP protein in A549 cells. In vivo experiments demonstrated that <strong>Fe-Ir1</strong> had significant capabilities in inhibiting tumor growth, cancer cell metastasis and spread. In conclusion, <strong>Fe-Ir1</strong> holds promise as a potential alternative to platinum-based drugs and warrants further research, offering more hope and vitality to cancer patients.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112899"},"PeriodicalIF":3.8,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642739","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Deciphering the role of the distal pocket in Staphylococcus aureus coproheme decarboxylase","authors":"Olivia R. Stiller ,&nbsp;Bennett R. Streit ,&nbsp;Garrett Honzay ,&nbsp;Jennifer L. DuBois ,&nbsp;Kenton R. Rodgers ,&nbsp;Gudrun S. Lukat-Rodgers","doi":"10.1016/j.jinorgbio.2025.112896","DOIUrl":"10.1016/j.jinorgbio.2025.112896","url":null,"abstract":"<div><div>Coproheme decarboxylase (ChdC) catalyzes the sequential oxidative decarboxylation of coproheme III propionate side chains at positions 2 and 4 to form heme <em>b</em> by activation of two molecules of H₂O₂ at its substrate's iron center. The coproheme III binding pocket lacks the distal His-Arg pair that polarizes and acts as a catalytic base toward activation of coordinated H₂O₂ in canonical heme-dependent peroxidases. Instead ChdC from <em>Staphylococcus aureus</em> has a Gln (Q185). This report presents thermodynamic, kinetic, and spectroscopic results that provide comparative insight into how wild type (WT) and Q185A and Q185R variant ChdCs activate H₂O₂. Reactivities with H₂O₂ and cyanide affinities at pH 7.5 follow the trend: WT &gt; Q185R &gt; Q185A. Both variants exhibited greater catalase efficiency than WT ChdC. Vibrational resonance Raman signatures of ferric coproheme−CN⁻ and ferrous coproheme−CO complexes of WT, Q185A, and Q185R <em>Sa</em>ChdCs revealed that the Arg mutation does not significantly alter the distal environment while Q185A has a more open active site. Together these data are consistent with a modest role for Q185 in promoting the decarboxylation reaction. A model for the proton transfer required for H₂O₂ activation that involves the Gln185 iminol tautomer is presented. The three ChdCs reacted with chlorite to generate harderoheme III and heme <em>b</em> to varying extents. In reaction with chlorite, coproheme III:<em>Sa</em>ChdC was cleanly converted to harderoheme III:<em>Sa</em>ChdC, which exhibited vinyl bending and stretching modes at 423 and 1622 cm⁻¹, respectively. Differences in <em>Sa</em>ChdC reactivity with ClO₂⁻ and H₂O₂ relative to those of chlorite dismutase and peroxidases, respectively, are discussed.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112896"},"PeriodicalIF":3.8,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143682898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structural analysis, and systematic exploration of the antitumor activities of triphenyltin(IV) 2-hydroxy-5-(phenyldiazenyl)benzoates through the modulation of trifluoromethyl variants","authors":"Tushar S. Basu Baul ,&nbsp;Amon Das ,&nbsp;Rupen Tamang ,&nbsp;Andrew Duthie ,&nbsp;Biplob Koch ,&nbsp;Sean Parkin","doi":"10.1016/j.jinorgbio.2025.112898","DOIUrl":"10.1016/j.jinorgbio.2025.112898","url":null,"abstract":"<div><div>By reacting 5-[(<em>E</em>)-2-(2-trifluoromethylphenyl)-1-diazenyl]-2-hydroxybenzoic acid (H′HL³), 5-[(<em>E</em>)-2-(3-trifluoromethylphenyl)-1-diazenyl]-2-hydroxybenzoic acid (H′HL⁴), and 5-[(<em>E</em>)-2-(4-trifluoromethylphenyl)-1-diazenyl]-2-hydroxybenzoic acid (H′HL⁵), with the triphenyltin source Ph₃SnOH, three triphenyltin(IV) 2-hydroxy-5-(phenyldiazenyl)benzoates [Ph₃Sn(HL³)] (<strong>3</strong>), [Ph₃Sn(HL⁴)] (<strong>4</strong>) and [Ph₃Sn(HL⁵)] (<strong>5</strong>) were obtained. The resulting tin complexes were characterized using standard spectroscopic techniques and single-crystal X-ray diffraction (SC-XRD). Triphenyltin complexes <strong>3</strong>–<strong>5</strong> exhibit a monomeric distorted tetrahedral configuration, with the fluoro substituted 2-hydroxy-5-(phenyldiazenyl)benzoates coordinating in a monodentate fashion. Additionally, the crystal structure of H′HL⁵ is reported. Alongside these, two triphenyltin compounds [Ph₃Sn(HL¹)] (<strong>1</strong>) and [Ph₃Sn(HL²)] (<strong>2</strong>), are included to evaluate and compare their anti-proliferative properties. Here, HL¹ and HL² represent 5-[(<em>E</em>)-2-(phenyl)-1-diazenyl]-2-hydroxybenzoate and 5-[(<em>E</em>)-2-(4-fluorophenyl)-1-diazenyl]-2-hydroxybenzoate, respectively. The in vitro antiproliferative activity of the triphenyltin(IV) compounds <strong>1</strong>–<strong>5</strong> was evaluated against MCF-7 (human breast cancer), HeLa (human cervical cancer), and HEK-293 (normal human embryonic kidney) cells and a mechanism of action is proposed on the basis of various biological assays.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112898"},"PeriodicalIF":3.8,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143673127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Enemark-Feltham formalism at 50: An interview with John Enemark and a personal reflection","authors":"Abhik Ghosh ,&nbsp;John H. Enemark","doi":"10.1016/j.jinorgbio.2025.112897","DOIUrl":"10.1016/j.jinorgbio.2025.112897","url":null,"abstract":"<div><div>In an interview, one of us (JHE) recounts the state of NO chemistry around the middle of the twentieth century and the events that led to the development of Enemark and Feltham's {MNO}ⁿ notation. A personal perspective by one of us (AG) underscores the continued role of the notation as a source of electro-structural correlations. Interestingly, although recent ab initio calculations have on occasion resulted in somewhat different NO oxidation states relative to earlier, classic studies, the Enemark-Feltham notation remains as relevant as ever. Thus, for iron nitrosyls, there appears to be a one-to-one mapping between the Enemark-Feltham count and the NO oxidation state. Whether an analogous mapping exists for other transition metals has not been resolved at this point.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112897"},"PeriodicalIF":3.8,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143673128","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Online OCHEM multi-task model for solubility and lipophilicity prediction of platinum complexes","authors":"Nesma Mousa ,&nbsp;Hristo P. Varbanov ,&nbsp;Vidya Kaipanchery ,&nbsp;Elisabetta Gabano ,&nbsp;Mauro Ravera ,&nbsp;Andrey A. Toropov ,&nbsp;Larisa Charochkina ,&nbsp;Filipe Menezes ,&nbsp;Guillaume Godin ,&nbsp;Igor V. Tetko","doi":"10.1016/j.jinorgbio.2025.112890","DOIUrl":"10.1016/j.jinorgbio.2025.112890","url":null,"abstract":"<div><div>Predicting the solubility and lipophilicity of platinum(II, IV) complexes is essential for prioritizing potential anticancer candidates in drug discovery. This study introduces the first publicly available online model for predicting the solubility of platinum complexes, addressing the lack of literature and models in this regard. Using a time-split dataset, we developed a consensus model with a Root Mean Squared Error (RMSE) of 0.62 through 5-cross-validation on a training set of 284 historical compounds (solubility data reported prior to 2017). However, the RMSE increased to 0.86 when applied to a prospective test set of 108 compounds reported after 2017. Further analysis of the high prediction errors revealed that these inaccuracies are primarily attributed to the underrepresentation of novel chemical scaffolds, particularly Pt(IV) derivatives, in the training sets. For instance, a series of eight phenanthroline-containing compounds, not covered by the training set's chemical space, had an RMSE of 1.3. When the model was redeveloped using a combined dataset, the RMSE of this series significantly decreased to 0.34 under the same validation protocol. Additionally, we developed an interpretable linear model to identify structural features and functional groups that influence the solubility of platinum complexes. We further validated the correlation between solubility and lipophilicity, consistent with the Yalkowsky General Solubility Equation. Building on these insights, we developed a final multitask model that simultaneously predicts solubility and lipophilicity as two endpoints with RMSE = 0.62 and 0.44, respectively. The data and final developed model is available at <span><span>https://ochem.eu/article/31</span><svg><path></path></svg></span>.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112890"},"PeriodicalIF":3.8,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143637329","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure, computational and solution studies of a new phosphotetradecavanadate salt. Assessment of its effect on U87 glioblastoma cells","authors":"Rim Zarroug ,&nbsp;Wassim Moslah ,&nbsp;Najet Srairi-Abid ,&nbsp;Beñat Artetxe ,&nbsp;Albert Masip-Sánchez ,&nbsp;Xavier López ,&nbsp;Brahim Ayed ,&nbsp;Nádia Ribeiro ,&nbsp;Isabel Correia ,&nbsp;Leonor Corte-Real ,&nbsp;João Costa Pessoa","doi":"10.1016/j.jinorgbio.2025.112882","DOIUrl":"10.1016/j.jinorgbio.2025.112882","url":null,"abstract":"<div><div>The new benzylammonium (C₇H₁₀N) salt of the phosphotetradecavanadate (PV14) anion PV₁₄O₄₂⁹⁻, (C₇H₁₀N)₆[H₃PV₁₄O₄₂]∙7H₂O (1), is synthesized under mild conditions and characterized by a combination of physicochemical techniques such as Fourier transform infrared spectroscopy, powder X-ray diffraction, elemental analyses and cyclic voltammetry. As evaluated by ⁵¹V NMR spectroscopy, at milimolar concentrations and pH ∼2.5 the PV14 anions decompose slowly, thus demonstrating kinetic stability, but at pH ∼7 this process takes place much faster. However, in the presence of human serum albumin, the ⁵¹V NMR peaks of PV14 anions broaden significantly and their decomposition becomes much slower, this being due to a direct interaction between both components. The structure of <strong>1</strong> is elucidated by single-crystal X-ray diffraction and reveals the presence of three-fold protonated, bicapped Keggin type [H₃PV₁₄O₄₂]⁶⁻ anions. The supramolecular interactions governing the crystal packing are further studied using the Hirshfeld surface analysis. Computational studies using density functional theory were effective in determining the electronic and protonation states of PV14 clusters, as well as the multi-electron redox behavior of compound <strong>1</strong> in acidic aqueous solutions. Molecular dynamics calculations confirm the high hydrophilicity and absence of aggregation between protonated PV14 anions in aqueous medium. Notably, this compound shows high inhibitory effect on the viability of the U87 glioblastoma cell line with IC₅₀ values of 3.2 ± 0.6 μM and 1.10 ± 0.04 μM after 24 h and 72 h treatments. The mode of action of compound <strong>1</strong> is mediated by the pro-apoptotic process. These data provide evidence on the potential therapeutic use of PV14 compounds against glioblastoma.</div></div>","PeriodicalId":364,"journal":{"name":"Journal of Inorganic Biochemistry","volume":"269 ","pages":"Article 112882"},"PeriodicalIF":3.8,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143601169","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}