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Ni@Fe3O4/l-alanine-acrylamide nanocomposite catalyzed Suzuki transformation reactions and estrogen inhibitory activity: Experimental and docking investigation Ni@Fe3O4/l-丙烯酰胺纳米复合材料催化铃木转化反应及雌激素抑制活性:实验与对接研究
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-15 DOI: 10.1016/j.poly.2025.117495
Poonam Rani, Vandana, Karampreet Kaur, Babaldeep Kaur, Kamal Nain Singh, Amarjit Kaur, Gurjaspreet Singh, Sudha Malik, Jigmet Angmo, Pawan
{"title":"Ni@Fe3O4/l-alanine-acrylamide nanocomposite catalyzed Suzuki transformation reactions and estrogen inhibitory activity: Experimental and docking investigation","authors":"Poonam Rani,&nbsp;Vandana,&nbsp;Karampreet Kaur,&nbsp;Babaldeep Kaur,&nbsp;Kamal Nain Singh,&nbsp;Amarjit Kaur,&nbsp;Gurjaspreet Singh,&nbsp;Sudha Malik,&nbsp;Jigmet Angmo,&nbsp;Pawan","doi":"10.1016/j.poly.2025.117495","DOIUrl":"10.1016/j.poly.2025.117495","url":null,"abstract":"<div><div>A simple and efficient method was developed to prepare Ni@Fe<sub>3</sub>O<sub>4</sub>/<span>l</span>-Alanine-Acrylamide nanocomposite(Ni@Fe<sub>3</sub>O<sub>4</sub>/Ala-AA) as a magnetic-supported heterogeneous catalyst. The prepared catalyst has been characterized through XRD, FTIR and HR-TEM examinations. The obtained magnetic nanocomposite exhibited excellent activity as a new heterogeneous magnetic catalyst for Suzuki coupling reaction under mild conditions along with high level of reusability. This procedure has advantages such as simplicity of work-up, ecofriendlyreaction medium, low cost and mild conditions of reaction. In addition, thebinding modes of prepared inorganic–organic hybrid nanocomposite to estrogen receptor were studied by moleculardocking to investigate their estrogen inhibitory activity.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117495"},"PeriodicalIF":2.4,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643469","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}
引用次数: 0
Sodium borohydride hydrolysis for hydrogen generation over Mn-BDC and MnCo-BDC (BDC – 1,4-benzene-dicarboxylate) coordination polymers 硼氢化钠水解Mn-BDC和MnCo-BDC (BDC - 1,4-苯-二羧酸酯)配位聚合物制氢
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-12 DOI: 10.1016/j.poly.2025.117493
Bárbara Stefany Lima da Silva , Milena Kowalczuk Manosso Amorim , Elibe Silva Souza , Maria Alaide de Oliveira , Ohanna Maria Menezes Madeiro da Costa , Bráulio Silva Barros , Joanna Kulesza
{"title":"Sodium borohydride hydrolysis for hydrogen generation over Mn-BDC and MnCo-BDC (BDC – 1,4-benzene-dicarboxylate) coordination polymers","authors":"Bárbara Stefany Lima da Silva ,&nbsp;Milena Kowalczuk Manosso Amorim ,&nbsp;Elibe Silva Souza ,&nbsp;Maria Alaide de Oliveira ,&nbsp;Ohanna Maria Menezes Madeiro da Costa ,&nbsp;Bráulio Silva Barros ,&nbsp;Joanna Kulesza","doi":"10.1016/j.poly.2025.117493","DOIUrl":"10.1016/j.poly.2025.117493","url":null,"abstract":"<div><div>Catalysts play a crucial role in enhancing the efficiency and rate of hydrogen release from sodium borohydride (NaBH<sub>4</sub>) hydrolysis. In this work, Mn-BDC (BDC – 1,4-benzene dicarboxylate) Coordination Polymer (CP) was synthesized via an efficient sonochemical method and posteriorly used for the preparation of the bimetallic MnCo-BDC Coordination Polymer via the wet impregnation method. The materials were characterized by the FTIR, PXRD, SEM, and TGA methods, indicating that both samples are isostructural. The prepared materials were investigated as novel active heterogeneous catalysts for hydrogen generation from sodium borohydride. The bimetallic MnCo-BDC sample showed enhanced catalytical performance compared to the Mn-BDC counterpart, with an excellent low activation energy of 12.4 kJ mol<sup>−1</sup>. Furthermore, this material maintained its activity for at least five catalytic reaction cycles.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117493"},"PeriodicalIF":2.4,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632099","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}
引用次数: 0
Europium(III) bis(terpyridine-trioxide) tetracyanoaurate(III) complexes supporting high nuclearity water clusters and exhibiting hydration-dependent quantum yields 铕(III)双(三氧化三吡啶)四氰酸酯(III)配合物支持高核水团簇并表现出依赖水合作用的量子产率
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-12 DOI: 10.1016/j.poly.2025.117494
Thomas E. Karpiuk, Robby Y. Williams-Sekiguchi, Daniel B. Leznoff
{"title":"Europium(III) bis(terpyridine-trioxide) tetracyanoaurate(III) complexes supporting high nuclearity water clusters and exhibiting hydration-dependent quantum yields","authors":"Thomas E. Karpiuk,&nbsp;Robby Y. Williams-Sekiguchi,&nbsp;Daniel B. Leznoff","doi":"10.1016/j.poly.2025.117494","DOIUrl":"10.1016/j.poly.2025.117494","url":null,"abstract":"<div><div>Using the ligand 2,2′;6′,2″-terpyridine-<em>N</em>,<em>N</em>’<em>,N”-</em>trioxide (terpyO<sub>3</sub>), the series of hydrates [Eu(terpyO<sub>3</sub>)<sub>2</sub>]<sub>2</sub>(OH<sub>2</sub>)<sub>y</sub>(OH)[Au(CN)<sub>4</sub>]<sub>5</sub>·xH<sub>2</sub>O (y = 3, x = 10, <strong>1</strong>·<strong>13H<sub>2</sub>O</strong>; y = 3, x = 6, <strong>1</strong>·<strong>9H<sub>2</sub>O</strong>; y = 2, x = 4, <strong>1</strong>·<strong>6H<sub>2</sub>O</strong>; and y = 2, x = 1, <strong>1</strong>·<strong>3H<sub>2</sub>O</strong>) was synthesized, with <strong>1</strong>·<strong>13H<sub>2</sub>O</strong> crystallizing out of water, <strong>1</strong>·<strong>9H<sub>2</sub>O</strong> forming after removal from the mother liquor, <strong>1</strong>·<strong>6H<sub>2</sub>O</strong> forming at 60 °C, and <strong>1</strong>·<strong>3H<sub>2</sub>O</strong> generated at 160 °C. The first three compounds were structurally characterized and feature large water clusters supported between the Eu-terpyO<sub>3</sub> metal–ligand complexes, and 2-D or 1-D motifs of [Au(CN)<sub>4</sub>]<sup>−</sup> anions assembled via Au···<em>N</em>-cyano interactions. <strong>1</strong>·<strong>3H<sub>2</sub>O</strong> was amorphous. Crystallographic evidence showed that the [Au(CN)<sub>4</sub>]<sup>−</sup> <em>N</em>-cyano groups replace Eu(III)-bound aqua ligands as dehydration proceeds. The photoluminescence properties of <strong>1</strong>·<strong>9H<sub>2</sub>O</strong> and <strong>1</strong>·<strong>3H<sub>2</sub>O</strong> show ligand-sensitized Eu(III)-based emission with quantum yields of 20.5(11) and 49(2) % and lifetimes of 277.5(6) and 445(17) μs, respectively, with these differences likely due to the decrease in number of OH oscillators nearby the Eu(III) centres in the lower hydrate form.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"274 ","pages":"Article 117494"},"PeriodicalIF":2.4,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structure search for B7Cr2 clusters: Inverse sandwich structure for the global minimum B7Cr2簇的结构搜索:求全局最小值的逆夹层结构
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-11 DOI: 10.1016/j.poly.2025.117486
P.L. Rodríguez-Kessler , Alvaro Muñoz-Castro
{"title":"Structure search for B7Cr2 clusters: Inverse sandwich structure for the global minimum","authors":"P.L. Rodríguez-Kessler ,&nbsp;Alvaro Muñoz-Castro","doi":"10.1016/j.poly.2025.117486","DOIUrl":"10.1016/j.poly.2025.117486","url":null,"abstract":"<div><div>In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span>Cr<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>). The results show that the most stable structure is a bipyramidal configuration formed by a B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span> ring coordinated with two Cr atoms, similar to recently reported B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span>M<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> analogues. The most stable clusters favor doublet states, while higher-spin states compete closely with the most stable configurations. The stability favors a decrease in the effective coordination number but an increase in the average bond distances. The results based on bonding orbital analyses show that the coordination of the Cr<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> dimer into the B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span> ring involves both orbital and electrostatic stabilization. The structural and electronic properties exhibit notable differences between the global minimum and the higher energy isomers. Additionally, the results of AdNDP bonding analysis and NICS indicate a deshielding region at the center of the structure with long-range characteristics, highlighting the antiaromatic nature of B<span><math><msub><mrow></mrow><mrow><mn>7</mn></mrow></msub></math></span>Cr<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117486"},"PeriodicalIF":2.4,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643468","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}
引用次数: 0
Isostructural square planar mononuclear copper(II) and nickel(II) complexes: Catecholase and phenoxazinone synthase activity, protein and DNA-binding insights, and molecular docking 等结构方形平面单核铜(II)和镍(II)配合物:儿茶酚酶和苯恶嗪酮合成酶活性,蛋白质和dna结合的见解,以及分子对接
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-11 DOI: 10.1016/j.poly.2025.117492
Bilash Chandra Roy , Ernest Debbarma , Dipanwita Chakraborty , Biswajit Dey , Dipmalya Basak , Susanta Ghanta , Tufan Singha Mahapatra
{"title":"Isostructural square planar mononuclear copper(II) and nickel(II) complexes: Catecholase and phenoxazinone synthase activity, protein and DNA-binding insights, and molecular docking","authors":"Bilash Chandra Roy ,&nbsp;Ernest Debbarma ,&nbsp;Dipanwita Chakraborty ,&nbsp;Biswajit Dey ,&nbsp;Dipmalya Basak ,&nbsp;Susanta Ghanta ,&nbsp;Tufan Singha Mahapatra","doi":"10.1016/j.poly.2025.117492","DOIUrl":"10.1016/j.poly.2025.117492","url":null,"abstract":"<div><div>Two new isostructural mononuclear [Cu(L)<sub>2</sub>] (<strong>1</strong>) and [Ni(L)<sub>2</sub>] (<strong>2</strong>) complexes (where ligand: (3-ethoxypropyl)imino) methyl)naphthalene-2-ol) were synthesized and characterized using various spectroscopic and structural characterizations. Single-crystal X-ray diffraction analysis unveiled that both the complexes (<strong>1</strong> and <strong>2</strong>) manifest an ideal square planar geometry surrounding the Cu(II) and Ni(II) metal ions, arises from the coordination of the N<sub>2</sub>O<sub>2</sub> donor atoms from two deprotonated Schiff base ligands HL. TD-DFT analysis was conducted to gain better insight into the electronic properties of the ligand HL and its complexes <strong>1</strong> and <strong>2</strong>. Among these two complexes, only [Cu(L)<sub>2</sub>] (<strong>1</strong>) demonstrates catalytic oxidation reactivity towards the model substrates, 3,5-di-<em>tert</em>-butyl-catechol and o-aminophenol, effectively mimicking the enzymes catechol oxidase and phenoxazinone synthase, respectively, with turnover numbers (k<sub>cat</sub>) of 32.40 h<sup>−1</sup> and 9.59 h<sup>−1</sup> in MeOH. Furthermore, the efficacy of the protein binding interaction of the ligand HL and complexes <strong>1</strong> and <strong>2</strong> with bovine serum albumin (BSA), human serum albumin (HSA), and DNA was investigated at the atomistic level. The simulation analysis suggested that [Ni(L)<sub>2</sub>] (<strong>2</strong>) complex binds more strongly with BSA, HSA and DNA than the HL and [Cu(L)<sub>2</sub>] (<strong>1</strong>) with the binding energies of −8.88, −11.88 and −8.73 kcal/mole.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117492"},"PeriodicalIF":2.4,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627968","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}
引用次数: 0
Sulfated zirconia supported on nickel with TBHP for the selective oxidation of veratryl alcohol to veratraldehyde 用三必和必拓负载镍的硫酸氧化锆选择性氧化戊曲醇生成戊曲醛
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-11 DOI: 10.1016/j.poly.2025.117489
P. Tamizhdurai , V.L. Mangesh , C. Kavitha , G. Shoba , S. Padmanabhan , Ganesan Subbiah , Amel Gacem , Neeraj Kumar Shukla , Sultan Alshehery , Ghadah Shukri Albakri , Maha A. Alreshidi , Krishna Kumar Yadav
{"title":"Sulfated zirconia supported on nickel with TBHP for the selective oxidation of veratryl alcohol to veratraldehyde","authors":"P. Tamizhdurai ,&nbsp;V.L. Mangesh ,&nbsp;C. Kavitha ,&nbsp;G. Shoba ,&nbsp;S. Padmanabhan ,&nbsp;Ganesan Subbiah ,&nbsp;Amel Gacem ,&nbsp;Neeraj Kumar Shukla ,&nbsp;Sultan Alshehery ,&nbsp;Ghadah Shukri Albakri ,&nbsp;Maha A. Alreshidi ,&nbsp;Krishna Kumar Yadav","doi":"10.1016/j.poly.2025.117489","DOIUrl":"10.1016/j.poly.2025.117489","url":null,"abstract":"<div><div>Verataldehyde has been used as a precursor for different kinds of industry-related products, including odorants, flavourings, and medicines. The foremost objective of this endeavour is to oxidize veratryl alcohol (VA) into veratraldehyde (VAld). All the reactions were carried out in a continuous-process reactor. A metallic catalyst with the Ni/SO<sub>4</sub>/ZrO<sub>2</sub> ratios were formed using the wet impregnation technique. These metals were added to the synthesized zirconium oxychloride, or ZrO<sub>2</sub>, which has a high mesoporous character. Characterization of the catalysts was done with HR-TEM, BET, FT-IR, TGA, and XRD. Through catalyst optimization, the continuous flow reactor parameters (pressure, temperature, reaction time, and WHSV<sup>−1</sup>) have been adjusted to maximize VA conversion and selectivity. The following were the ideal conditions for the catalytic reaction of Ni/SO<sub>4</sub>/ZrO<sub>2</sub>: 90 °C, 10 bar of pressure, 3.2 g of catalyst, and 4 mL <em>tert</em>-Butyl hydroperoxide (TBHP) solvent. As a result, the reaction exhibited 100 % selectivity and a higher conversion rate. Even after five reaction runs, the catalyst maintained a 99 % yield, demonstrating both its stability and reusability. The conversion of VA to VAld can be commercially exploited through continuous reaction studies. Additionally, waste products were used to synthesise catalytic support, and the metal components are considerably cheaper than noble metals.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117489"},"PeriodicalIF":2.4,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632100","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}
引用次数: 0
Hydroxyapatite-loaded cobalt nanoparticles catalyze the 5-hydroxymethylfurfural green oxidation to 2,5-furandicarboxylic acid under mild conditions 负载羟基磷灰石的纳米钴在温和条件下催化5-羟甲基糠醛绿氧化为2,5-呋喃二羧酸
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-09 DOI: 10.1016/j.poly.2025.117490
Yadong Song , Kun Gao , Luxiao Zhou , Huahua Yu , Ronge Xing , Song Liu , Pengcheng Li , Yukun Qin
{"title":"Hydroxyapatite-loaded cobalt nanoparticles catalyze the 5-hydroxymethylfurfural green oxidation to 2,5-furandicarboxylic acid under mild conditions","authors":"Yadong Song ,&nbsp;Kun Gao ,&nbsp;Luxiao Zhou ,&nbsp;Huahua Yu ,&nbsp;Ronge Xing ,&nbsp;Song Liu ,&nbsp;Pengcheng Li ,&nbsp;Yukun Qin","doi":"10.1016/j.poly.2025.117490","DOIUrl":"10.1016/j.poly.2025.117490","url":null,"abstract":"<div><div>A feasible scheme for the aerobic oxidation of 5-hydroxymethylfurfural (HMF) to FDCA without the addition of any soluble base is proposed. The nano catalysts were prepared by loading the common non-precious metal cobalt with the emerging acid-base mineral hydroxyapatite, and sodium hypochlorite (Sodium hypochlorite) and water were used as the oxidant and solvent, respectively, to produce FDCA with a yield of 73.7 % under alkali-free, ambient temperature and pressure (30 °C, air pressure) conditions for only 1 h. The main reaction parameters, such as the loading amount of Co/HAP, the content of sodium hypochlorite, the reaction temperature, and the reaction time, were systematically investigated. Main reaction parameters. From the preparation of catalyst to the catalytic conversion of HMF, the principle of green chemistry was fully adhered to, and the activity of the catalyst remained stable after the secondary activation, which successfully realized the catalytic conversion of HMF without adding extra alkali and with low energy consumption.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117490"},"PeriodicalIF":2.4,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627969","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}
引用次数: 0
Synthesis, structures and biological activities of two butterfly-shaped Yb4 complexes 两种蝴蝶形Yb4配合物的合成、结构及生物活性
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-08 DOI: 10.1016/j.poly.2025.117473
Feng-Jiao Chen , Yan-Ni Ling , Ke-Yi Wang , Yu-Qing Yao , Wen-Hui Chen , Ye Liu , Jin-Yu Zhao , Xiao-Yan Xin , Ying Shi , Wen-Min Wang
{"title":"Synthesis, structures and biological activities of two butterfly-shaped Yb4 complexes","authors":"Feng-Jiao Chen ,&nbsp;Yan-Ni Ling ,&nbsp;Ke-Yi Wang ,&nbsp;Yu-Qing Yao ,&nbsp;Wen-Hui Chen ,&nbsp;Ye Liu ,&nbsp;Jin-Yu Zhao ,&nbsp;Xiao-Yan Xin ,&nbsp;Ying Shi ,&nbsp;Wen-Min Wang","doi":"10.1016/j.poly.2025.117473","DOIUrl":"10.1016/j.poly.2025.117473","url":null,"abstract":"<div><div>Two tetranuclear lantharide-based complexes: [Yb<sub>4</sub>(<em>μ</em><sub>3</sub>-OH)<sub>2</sub>(acac)<sub>4</sub>(L<sup>1</sup>)<sub>6</sub>] (<strong>1</strong>) and [Yb<sub>4</sub>(<em>μ</em><sub>3</sub>-OH)<sub>2</sub>(acac)<sub>4</sub>(L<sup>2</sup>)<sub>6</sub>]·2CH<sub>3</sub>CN (<strong>2</strong>) (Hacac = acetylacetone; HL<sup>1</sup> = (Z)-5-((4-methoxybenzylidene)amino)-8-hydroxyquinoline; and HL<sup>2</sup> = (Z)-5-((4-ethoxybenzylidene)amino)-8-hydroxyquinoline) were constructed and structurally characterized. These complexes are members of the triclinic crystal structure with space group <em>P</em> − 1, according to X-ray diffraction research. The structure of complexes <strong>1</strong> and <strong>2</strong> is isostructural, while the four Yb<sup>III</sup> ions are joined by <em>μ</em><sub>3</sub>-O to create a parallelogram core, giving the whole molecule a butterfly-shaped structure. Additionally, studies on biological activity show that the complexes <strong>1</strong> and <strong>2</strong> exhibit superior antibacterial properties compared to ligands HL<sup>1</sup>, HL<sup>2</sup>, and Yb(acac)<sub>3</sub>·2H<sub>2</sub>O against <em>Escherichia coli</em>, <em>Bacillus subtilis</em>, <em>Staphylococcus aureus,</em> and <em>Candida albicans</em>. Research has also been done on the interactions between complexes <strong>1</strong> and <strong>2</strong> and CTDNA, and the findings indicate that complexes <strong>1</strong> and <strong>2</strong> are primarily intercalated with CTDNA.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"272 ","pages":"Article 117473"},"PeriodicalIF":2.4,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600633","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}
引用次数: 0
Design and evaluation of photothermal and chemical multimodal antibacterial agents based on ZIF-8 基于ZIF-8的光热化学多模态抗菌剂的设计与评价
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-08 DOI: 10.1016/j.poly.2025.117491
Jiaojiao Luo , Yifan Liang , Jian-Ying Lin , Huiling Fan
{"title":"Design and evaluation of photothermal and chemical multimodal antibacterial agents based on ZIF-8","authors":"Jiaojiao Luo ,&nbsp;Yifan Liang ,&nbsp;Jian-Ying Lin ,&nbsp;Huiling Fan","doi":"10.1016/j.poly.2025.117491","DOIUrl":"10.1016/j.poly.2025.117491","url":null,"abstract":"<div><div>Bacterial infections pose a significant threat to global public health, and the presence of bacterial biofilms complicates the treatment of these infections. Therefore, the development of materials with both antibacterial and antibiofilm properties is crucial. In this study, we designed a composite material that combines chemical and photothermal antibacterial functions using a zeolitic imidazolate framework (ZIF-8) and protocatechuic acid (PCA). PCA-ZIF was synthesized by immersing ZIF-8 in a PCA solution, followed by surface encapsulation with polydopamine (PDA) through dopamine polymerization to enhance its photothermal therapy potential. This process yielded PCA-ZIF@PDA, which can generate localized hyperthermia and gradually release PCA to achieve multimodal antibacterial activity. The structure of the composite was characterized using XRD, FTIR, SEM, and BET, and its photothermal performance under 808 nm laser irradiation, drug release profile, and in vitro antibacterial efficacy were also evaluated. The results indicated that the immersion of PCA did not alter the crystal structure of ZIF-8, however, the polydopamine (PDA) coating significantly reduced its crystallinity. The PCA loading capacities were measured at 253.7 mg⋅g<sup>−1</sup> for PCA-ZIF and 209.2 mg⋅g<sup>−1</sup> for PCA-ZIF@PDA. The photothermal conversion efficiency of the 1 mg⋅mL<sup>−1</sup> sample under 808 nm irradiation was found to be 61.4 %. Under near-infrared irradiation and acidic conditions (pH 5.0), the cumulative drug release from PCA-ZIF@PDA reached 91 % after 12 h. Antibacterial experiments demonstrated that PCA-ZIF@PDA effectively killed <em>E. coli</em> and <em>S. aureus</em>, inhibited their growth, and significantly prevented biofilm formation.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"273 ","pages":"Article 117491"},"PeriodicalIF":2.4,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620777","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}
引用次数: 0
Synthesis and structure of {Mo2O2S2} cluster compounds with pyrazole ligands 吡唑配体{Mo2O2S2}簇化合物的合成与结构
IF 2.4 3区 化学
Polyhedron Pub Date : 2025-03-07 DOI: 10.1016/j.poly.2025.117488
Anna V. Konkova, Darya V. Evtushok, Michael A. Shestopalov, Anton A. Ivanov
{"title":"Synthesis and structure of {Mo2O2S2} cluster compounds with pyrazole ligands","authors":"Anna V. Konkova,&nbsp;Darya V. Evtushok,&nbsp;Michael A. Shestopalov,&nbsp;Anton A. Ivanov","doi":"10.1016/j.poly.2025.117488","DOIUrl":"10.1016/j.poly.2025.117488","url":null,"abstract":"<div><div>Extending the family of oxothiomolybdates, the interaction of (pzH<sub>2</sub>)<sub>2</sub>[Mo<sub>2</sub>O<sub>2</sub>S<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>] with pyrazole (pzH) at different reaction conditions in a sealed glass ampoules was studied. Varying reaction temperature (120–150 °C) and time (24–48 h), the formation of a binuclear cluster (pzH<sub>2</sub>)<sub>2</sub>[<em>anti</em>-Mo<sub>2</sub>O<sub>2</sub>S<sub>2</sub>(pzH)<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>], dimer [{Mo<sub>2</sub>O<sub>2</sub>S<sub>2</sub>(pzH)<sub>3</sub>}<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>], dimer [{Mo<sub>2</sub>O<sub>2.765</sub>S<sub>1.235</sub>(pzH)<sub>3</sub>}<sub>2</sub>(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>] and complex compound [Mo<sub>8</sub>S<sub>6</sub>O<sub>12</sub>(pzH)<sub>6</sub>(pz)<sub>6</sub>] is observed. The last compounds in this series are formed simultaneously with the decomposition of the cluster complex. The composition and structure of the compounds have been determined by elemental analysis and powder and/or single-crystal X-ray diffraction analysis.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"272 ","pages":"Article 117488"},"PeriodicalIF":2.4,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143600632","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}
引用次数: 0
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