JBIC Journal of Biological Inorganic Chemistry最新文献

{"title":"Bioactive apatite–wollastonite glass ceramics coating on metallic titanium for biomedical applications: effect of boron","authors":"Eren Yılmaz,&nbsp;Serbülent Türk,&nbsp;Alican Bahadır Semerci,&nbsp;Mine Kırkbınar,&nbsp;Erhan İbrahimoğlu,&nbsp;Fatih Çalışkan","doi":"10.1007/s00775-023-02032-y","DOIUrl":"10.1007/s00775-023-02032-y","url":null,"abstract":"<div><p>Metallic titanium (Ti) implant surfaces need improvement for bioproperties and antibacterial behavior. For this purpose, a new boron-doped bioactive apatite–wollastonite (AW) coating was successfully developed on the Ti plate surface. The effects of boron addition on the microstructure, mechanical properties, and bioproperties of the AW coating were investigated. With the addition of boron (B), the AW coating morphology became less porous and compact. In terms of bio properties, the rate of apatite formation increased with the addition of B, and the cell viability rate increased from approximately 66–81%. B addition increased the elastic modulus of the AW coating from about 24–46 GPa and increased its hardness about 2.5 times. In addition, while no antibacterial activity was observed in the AW coating, the addition of boron slightly introduced antibacterial properties. The novel AW/B composite coating obtained is promising for Ti implant surfaces.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"29 1","pages":"75 - 85"},"PeriodicalIF":2.7,"publicationDate":"2023-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138821612","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":"Anti-toxoplasma activity and DNA-binding of copper(II) and zinc(II) coordination compounds with 5-nitroimidazole-based ligands","authors":"Rubí Navarro-Peñaloza,&nbsp;Jhony Anacleto-Santos,&nbsp;Norma Rivera-Fernández,&nbsp;Francisco Sánchez-Bartez,&nbsp;Isabel Gracia-Mora,&nbsp;Ana B. Caballero,&nbsp;Patrick Gamez,&nbsp;Norah Barba-Behrens","doi":"10.1007/s00775-023-02029-7","DOIUrl":"10.1007/s00775-023-02029-7","url":null,"abstract":"<div><p>Tetrahedral copper(II) and zinc(II) coordination compounds from 5-nitroimidazole derivatives, viz<i>.</i> 1-(2-chloroethyl)-2-methyl-5-nitroimidazole (cenz) and ornidazole 1-(3-chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole (onz), were synthesized and spectroscopically characterized. Their molecular structures were determined by X-ray diffraction studies. The complexes [Cu(onz)₂X₂], [Zn(onz)₂X₂], [Cu(cenz)₂X₂] and [Zn(cenz)₂X₂] (X⁻ = Cl, Br), are stable in solution and exhibit positive LogD_7.4 values that are in the range for molecules capable of crossing the cell membrane via passive difussion. Their biological activity against <i>Toxoplasma gondi</i> was investigated, and IC₅₀ and lethal dose (LD₅₀) values were determined. The ornidazole copper(II) compounds showed very good antiparasitic activity in its tachyzoite morphology. The interaction of the coordination compounds with DNA was examined by circular dichroism, fluorescence (using intercalating ethidium bromide and minor groove binding Hoechst 33258) and UV–Vis spectroscopy. The copper(II) compounds interact with the minor groove of the biomolecule, whereas weaker electrostatic interactions take place with the zinc(II) compounds. The spectroscopic data achieved for the two series of complexes (namely with copper(II) and zinc(II) as metal center) agree with the respective DNA-damage features observed by gel electrophoresis.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"29 1","pages":"33 - 49"},"PeriodicalIF":2.7,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00775-023-02029-7.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138686679","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}

{"title":"Characterization, modes of interactions with DNA/BSA biomolecules and anti-tumor activity of newly synthesized dinuclear platinum(II) complexes with pyridazine bridging ligand","authors":"Sanja Zornić,&nbsp;Bojana Simović Marković,&nbsp;Andjela A. Franich,&nbsp;Goran V. Janjić,&nbsp;Milka B. Jadranin,&nbsp;Jelena Avdalović,&nbsp;Snežana Rajković,&nbsp;Marija D. Živković,&nbsp;Nebojša N. Arsenijević,&nbsp;Gordana D. Radosavljević,&nbsp;Jelena Pantić","doi":"10.1007/s00775-023-02030-0","DOIUrl":"10.1007/s00775-023-02030-0","url":null,"abstract":"<div><p>Platinum-based drugs are widely recognized efficient anti-tumor agents, but faced with multiple undesirable effects. Here, four dinuclear platinum(II) complexes, [{Pt(1,2-pn)Cl}₂(<i>μ</i>-pydz)]Cl₂ (<b>C1</b>), [{Pt(ibn)Cl}₂(<i>μ</i>-pydz)]Cl₂ (<b>C2</b>), [{Pt(1,3-pn)Cl}₂(<i>μ</i>-pydz)]Cl₂ (<b>C3</b>) and [{Pt(1,3-pnd)Cl}₂(<i>μ</i>-pydz)]Cl₂ (<b>C4</b>), were designed (pydz is pyridazine, 1,2-pn is ( ±)-1,2-propylenediamine, ibn is 1,2-diamino-2-methylpropane, 1,3-pn is 1,3-propylenediamine, and 1,3-pnd is 1,3-pentanediamine). Interactions and binding ability of <b>C1</b>–<b>C4</b> complexes with calf thymus DNA (CT-DNA) has been monitored by viscosity measurements, UV–Vis, fluorescence emission spectroscopy and molecular docking. Binding affinities of <b>C1</b>–<b>C4</b> complexes to the bovine serum albumin (BSA) has been monitored by fluorescence emission spectroscopy. The tested complexes exhibit variable cytotoxicity toward different mouse and human tumor cell lines. <b>C2</b> shows the most potent cytotoxicity, especially against mouse (4T1) and human (MDA-MD468) breast cancer cells in the dose- and time-dependent manner. <b>C2</b> induces 4T1 and MDA-MD468 cells apoptosis, further documented by the accumulation of cells at sub-G1 phase of cell cycle and increase of executive caspase 3 and caspase 9 levels in 4T1 cells. <b>C2</b> exhibits anti-proliferative effect through the reduction of cyclin D3 and cyclin E expression and elevation of inhibitor p27 level. Also, <b>C2</b> downregulates c-Myc and phosphorylated AKT, oncogenes involved in the control of tumor cell proliferation and death. In order to measure the amount of platinum(II) complexes taken up by the cells, the cellular platinum content were quantified. However, <b>C2</b> failed to inhibit mouse breast cancer growth in vivo. Chemical modifications of tested platinum(II) complexes might be a valuable approach for the improvement of their anti-tumor activity, especially effects in vivo.</p><h3>Graphical abstract</h3><p>Dinuclear platinum(II) complex [{Pt(ibn)Cl}₂(<i>μ</i>-pydz)]Cl₂ shows anti-tumor activity, triggers the apoptosis and reduces the proliferation of mouse breast cancer cells in vitro. However, its inhibitory effect on tumor growth in vivo is absent.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"29 1","pages":"51 - 73"},"PeriodicalIF":2.7,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138686672","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":"6-Pyrazolylpurine and its deaza derivatives as nucleobases for silver(I)-mediated base pairing with pyrimidines","authors":"Daniela Escher,&nbsp;Tim Schäfer,&nbsp;Marian Hebenbrock,&nbsp;Jens Müller","doi":"10.1007/s00775-023-02022-0","DOIUrl":"10.1007/s00775-023-02022-0","url":null,"abstract":"","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"28 8","pages":"791 - 803"},"PeriodicalIF":3.0,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138045906","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}

{"title":"Gadolinium(III) complex formation with a β-cyclodextrin ligand: an XAS study of a potential MRI contrast agent","authors":"Farideh Jalilehvand,&nbsp;Saba Homayonia,&nbsp;Ping Zhang,&nbsp;Chang-Chun Ling","doi":"10.1007/s00775-023-02027-9","DOIUrl":"10.1007/s00775-023-02027-9","url":null,"abstract":"<div><p>In the search for improved and safer gadolinium-based magnetic resonance imaging (MRI) contrast agents, macrocyclic cyclodextrins (CDs) attract great interest. Our group previously synthesized a cyclodextrin-based ligand with 1,2,3-triazolmethyl residues conjugated to β-CD, called β-CD(<b>A</b>), which efficiently chelates Gd(III) ions. To probe the local structure around the Gd(III) ion in the 1:1 Gd(III): β-CD(<b>A</b>) complex in aqueous solution (pH 5.5), we used extended X-ray absorption fine structure (EXAFS) spectroscopy. Least-squares curve fitting of the Gd L₃-edge EXAFS spectrum revealed 5 Gd–O (4 COO⁻ and 1 H₂O) and 4 Gd–N (from two imino and two 1,2,3-triazole groups) bonds around the Gd(III) ion with average distances 2.36 and 2.56 ± 0.02 Å, respectively. A similar EXAFS spectrum was obtained from an aqueous solution of the clinically used MRI contrast agent Na[Gd(DOTA)(H₂O)], also 9-coordinated in its first shell. Careful analysis revealed that the mean Gd–N distance is shorter in the Gd(III): β-CD(<b>A</b>) (1:1) complex, indicating stronger Gd–N bonding and stronger Gd(III) complex formation than with the DOTA⁴⁻ ligand. This is consistent with the lower free Gd³⁺ concentration found previously for the Gd(III): β-CD(<b>A</b>) (1:1) complex than for the [Gd(DOTA)(H₂O)]^<b>−</b> complex, and shows its potential as an MRI probe.</p><h3>Graphical abstract</h3><p>EXAFS spectroscopy revealed a similar Gd(III) 9-coordination although slightly stronger for a modified β-cyclodextrin: Gd(III) 1:1 complex, [Gd(LH₄)]⁷⁻, in aqueous solution than for the clinically used MRI contrast agent Na[Gd(DOTA)(H₂O)].</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"28 8","pages":"805 - 811"},"PeriodicalIF":3.0,"publicationDate":"2023-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138045907","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":"Multistep synthesis of a novel copper complex with potential for Alzheimer’s disease diagnosis","authors":"Fatma Dellal,&nbsp;Diego Santo Domingo Porqueras,&nbsp;Stacy Narayanin-Richenapin,&nbsp;Marine Thimotee,&nbsp;Vanessa Delahaye,&nbsp;Yacine Diouf,&nbsp;Karolina Piasta,&nbsp;Elżbieta Gumienna-Kontecka,&nbsp;Henryk Kozlowski,&nbsp;Maryline Beyler,&nbsp;Raphael Tripier,&nbsp;Alban Moyeux,&nbsp;Olivier Gager,&nbsp;Valérie Besnard,&nbsp;Milena Salerno","doi":"10.1007/s00775-023-02028-8","DOIUrl":"10.1007/s00775-023-02028-8","url":null,"abstract":"<div><p>Positron emission tomography (PET) imaging of Aβ plaques, is recognized as a tool for the diagnosis of Alzheimer’s disease. As a contribution to the development of new strategies for early diagnosis of the disease, using PET medical imaging technique, a new copper complex, the [Cu(TE1PA-ONO)]⁺ was synthesized in ten steps. The key step of our strategy is the coupling of a monopicolinate-N-alkylated cyclam-based ligand with a moiety capable of recognizing Aβ plaques via a successful and challenging Buchwald-Hartwig coupling reaction. To our knowledge, it is the first time that such a strategy is used to functionalize polyazamacrocyclic derivatives. The thermodynamic stability constants determined in MeOH/H₂O solvent indicate that the attachment of this moiety does not weaken the chelating properties of TE1PA-ONO ligand in relation to parent HTE1PA. The novel complex described here is able to recognize amyloid plaques in brain sections from Alzheimer's disease patients and shows low toxicity to human neuronal cells.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"28 8","pages":"777 - 790"},"PeriodicalIF":3.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136395678","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":"In vitro and in vivo accumulation of the anticancer Ru complexes [RuII(cym)(HQ)Cl] and [RuII(cym)(PCA)Cl]Cl","authors":"Mie Riisom,&nbsp;Stuart J. Morrow,&nbsp;Caitlin D. Herbert,&nbsp;William D. J. Tremlett,&nbsp;Jonathan W. Astin,&nbsp;Stephen M. F. Jamieson,&nbsp;Christian G. Hartinger","doi":"10.1007/s00775-023-02026-w","DOIUrl":"10.1007/s00775-023-02026-w","url":null,"abstract":"<div><p>The cellular accumulation and the underlying mechanisms for the two ruthenium-based anticancer complexes [Ru^II(cym)(HQ)Cl]<b> 1</b> (cym = η⁶-<i>p</i>-cymene, HQ = 8-hydroxyquinoline) and [Ru^II(cym)(PCA)Cl]Cl <b>2</b> (PCA = <i>N</i>-fluorophenyl-2-pyridinecarbothioamide) were investigated in HCT116 human colorectal carcinoma cells. The results showed that the cellular accumulation of both complexes increased over time and with higher concentrations, and that <b>2</b> accumulates in greater quantities in cells than <b>1</b>. Inhibition studies of selected cellular accumulation mechanisms indicated that both <b>1</b> and <b>2</b> may be transported into the cells by both passive diffusion and active transporters, similar to cisplatin. Efflux experiments indicated that<b> 1</b> and <b>2</b> are subjected to efflux through a mechanism that does not involve <i>p</i>-glycoprotein, as addition of verapamil did not make any difference. Exploring the influence of the Cu transporter by addition of CuCl₂ resulted in a higher accumulation of <b>1</b> and <b>2</b> whilst the amount of Pt detected was slightly reduced when cells were treated with cisplatin. Complexes <b>1</b> and<b> 2</b> were further explored in zebrafish where accumulation and distribution were determined with ICP-MS and LA-ICP-MS. The results correlated with the in vitro observations and zebrafish treated with <b>2</b> showed higher Ru contents than those treated with <b>1</b>. The distribution studies suggested that both complexes mainly accumulated in the intestines of the zebrafish.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"28 8","pages":"767 - 775"},"PeriodicalIF":3.0,"publicationDate":"2023-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"92152178","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":"Dinuclear gold(I) complexes based on carbene and diphosphane ligands: bis[2-(dicyclohexylphosphano)ethyl]amine complex inhibits the proteasome activity, decreases stem cell markers and spheroid viability in lung cancer cells","authors":"Naike Casagrande,&nbsp;Cinzia Borghese,&nbsp;Giuseppe Corona,&nbsp;Donatella Aldinucci,&nbsp;Muhammad Altaf,&nbsp;Adam A. A. Sulaiman,&nbsp;Anvarhusein A. Isab,&nbsp;Saeed Ahmad,&nbsp;Abdul Malik P. Peedikakkal","doi":"10.1007/s00775-023-02025-x","DOIUrl":"10.1007/s00775-023-02025-x","url":null,"abstract":"<div><p>Three new dinuclear gold(I) complexes (<b>1</b>–<b>3</b>) containing a carbene (1,3-Bis(2,6-di-isopropylphenyl)imidazol-2-ylidene (IPr)) and diphosphane ligands [bis(1,2-diphenylphosphano)ethane (Dppe), bis(1,3-diphenylphosphano)propane (Dppp) and bis[2-(dicyclohexylphosphano)ethyl]amine (DCyPA)], were synthesized and characterized by elemental analysis and, ESI–MS, mid FT-IR and NMR spectroscopic methods. The structures of complexes <b>2</b> and <b>3</b> were determined by X-ray crystallography, which revealed that the complexes are dinuclear having gold(I) ions linearly coordinated. The anticancer activities of the complexes <b>(1–3</b>) were evaluated in lung (A549), breast (MC-F7), prostate (PC-3), osteosarcoma (MG-63) and ovarian (A2780 and A2780cis) cancer models. Growth inhibition by the new complexes was higher than cisplatin in all cell lines tested. The mechanism of action of complex <b>3</b> was investigated in A549 cells using 2-dimensional (2D) models and 3D-multicellular tumor spheroids. Treatment of A549 cells with complex <b>3</b> caused: the induction of apoptosis and the generation of reactive oxygen species; the cell cycle arrest in the G0/G1 phase; the inhibition of both the proteasome and the NF-kB activity; the down-regulation of lung cancer stem cell markers (NOTCH1, CD133, ALDH1 and CD44). Complex <b>3</b> was more active than cisplatin also in 3D models of A549 lung cancer cells.</p><h3>Grahical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"28 8","pages":"751 - 766"},"PeriodicalIF":3.0,"publicationDate":"2023-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89716570","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":"Circular permutation at azurin’s active site slows down its folding","authors":"Debanjana Das,&nbsp;Sri Rama Koti Ainavarapu","doi":"10.1007/s00775-023-02023-z","DOIUrl":"10.1007/s00775-023-02023-z","url":null,"abstract":"<div><p>Circular permutation (CP) is a technique by which the primary sequence of a protein is rearranged to create new termini. The connectivity of the protein is altered but the overall protein structure generally remains unperturbed. Understanding the effect of CP can help design robust proteins for numerous applications such as in genetic engineering, optoelectronics, and improving catalytic activity. Studies on different protein topologies showed that CP usually affects protein stability as well as unfolding rates. Though a significant number of proteins contain metals or other cofactors, reports of metalloprotein CPs are rare. Thus, we chose a bacterial metalloprotein, azurin, and its CP within the metal-binding site (cpF114). We studied the stabilities, folding, and unfolding rates of apo- and Zn²⁺-bound CP azurin using fluorescence and circular dichroism. The introduced CP had destabilizing effects on the protein. Also, the folding of the Zn²⁺-CP protein was much slower than that of the Zn²⁺-WT or apo-protein. We compared this study to our previously reported azurin-cpN42, where we had observed an equilibrium and kinetic intermediate. cpF114 exhibits an apparent two-state equilibrium unfolding but has an off-pathway kinetic intermediate. Our study hinted at CP as a method to modify the energy landscape of proteins to alter their folding pathways. WT azurin, being a faster folder, may have evolved to optimize the folding rate of metal-bound protein compared to its CPs, albeit all of them have the same structure and function. Our study underscores that protein sequence and protein termini positions are crucial for metalloproteins. </p><h3>Graphical abstract</h3><p>TOC Figure. (Top) Zn²⁺-azurin WT structure (PDB code: 1E67) and 2-D topology diagram of Zn²⁺-cpF114 azurin. (Bottom) Cartoon diagram representing folding (red arrows) and unfolding (blue arrows) of apo- and Zn²⁺- WT and cpF114 azurins. The width of the arrows represents the rate of the corresponding processes.</p><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"28 8","pages":"737 - 749"},"PeriodicalIF":3.0,"publicationDate":"2023-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"92152177","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, antimicrobial activity and molecular docking study of benzyl functionalized benzimidazole silver(I) complexes","authors":"Erkan Arı,&nbsp;Neslihan Şahin,&nbsp;Elvan Üstün,&nbsp;Muhammed Dündar,&nbsp;Hüseyin Karcı,&nbsp;İlknur Özdemir,&nbsp;Ahmet Koç,&nbsp;Nevin Gürbüz,&nbsp;İsmail Özdemir","doi":"10.1007/s00775-023-02024-y","DOIUrl":"10.1007/s00775-023-02024-y","url":null,"abstract":"<div><p>In this study, a series of <i>N-</i>functionalized benzimidazole silver(I) complexes were prepared and characterized by FT-IR, ¹H, ¹³C{¹H} NMR spectroscopy, and elemental analysis. Synthesized <i>N-</i>benzylbenzimidazole silver(I) complexes were evaluated for their antimicrobial activities against bacteria <i>Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus,</i> and the fungal strains <i>Candida albicans</i> and Ca<i>ndida glabrata.</i> The results indicated that <i>N</i>-alkylbenzimidazole silver(I) complexes exhibited good antimicrobial activity compared to <i>N</i>-alkylbenzimidazole derivatives. Especially, complex <b>2e</b> presented perfect antimicrobial activity than the other complexes. The characterized molecules were optimized by DFT-based calculation methods and the optimized molecules were analyzed in detail by molecular docking methods against bacterial DNA-gyrase and CYP51. The amino acid residues detected for both target molecules are consistent with expectations, and the calculated binding affinities and inhibition constants are promising for further studies.</p><h3>Graphical abstract</h3><p>A series of <i>N</i>-alkylbenzimidazole silver(I) complexes were synthesized and fully characterized by means of 1H NMR, 13C NMR, and FT-IR spectroscopies. Synthesized <i>N</i>-alkylbenzimidazole silver(I) complexes were investigated for their antimicrobial activities against bacteria Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and the fungal strains Candida albicans and Candida glabrata. All complexes showed better activity according to Ampicilin against Pseudomonas aeruginosa. The molecules which were firstly optimized by DFT-based calculation methods were also analyzed by molecular docking methods against DNA gyrase of E. Coli and CYP51. 338 × 190 mm (96 × 96 DPI)</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":603,"journal":{"name":"JBIC Journal of Biological Inorganic Chemistry","volume":"28 8","pages":"725 - 736"},"PeriodicalIF":3.0,"publicationDate":"2023-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71476757","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}