Polyhedron最新文献

{"title":"Synthesis, structure, DNA binding and anticancer activities of two Cu(II) complexes","authors":"Bo Wang ,&nbsp;Xiaoyu Ma ,&nbsp;Enjun Gao","doi":"10.1016/j.poly.2025.117839","DOIUrl":"10.1016/j.poly.2025.117839","url":null,"abstract":"<div><div>In this work, two new Cu-based complexes (Complex <strong>1</strong> = Cu₂(dcbpy)₂·(H₂O)₂]·2H₂O and Complex <strong>2</strong> = Cu₅(dpa)₂·(H₂O)₆]·12.4H₂O) were synthesized by hydrothermal method. X-ray single crystal diffraction was used to determine the structure of complexes and characterized them by PXRD, infrared, thermogravimetric analysis, XPS, etc. The binding ability of the complexes to DNA was studied by UV and fluorescence spectroscopy, and both complexes showed good binding ability with binding constants of 0.0584 and 0.0311 M⁻¹ respectively. The capability of the complexes to cleave DNA was assessed through gel electrophoresis, and both were found to be effective in cutting DNA. In addition, flow cytometry, inverted microscopy and morphological studies have also proved that the complexes can induce apoptosis. Molecular simulation docking calculations revealed that the bonding energies of the two complexes were −7.71 and −5.25 kcal/mol respectively. In all experiments, complex <strong>1</strong> exhibited better performance. In all experiments, complex <strong>1</strong> showed better performance. It provides potential candidate materials for the development of novel Cu-based complex anticancer drugs.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117839"},"PeriodicalIF":2.6,"publicationDate":"2025-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145322558","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":"Surface-modification of carbon-nitrogen-zinc oxide using biofilm-derived silver nanoparticles for enhanced photocatalytic activities","authors":"Md Rezaul Karim ,&nbsp;Mizanur Rahman ,&nbsp;Fairuz Anika Sunzin ,&nbsp;Chang-Hyung Choi ,&nbsp;Taeho Yoon ,&nbsp;Akbar Mohammad","doi":"10.1016/j.poly.2025.117831","DOIUrl":"10.1016/j.poly.2025.117831","url":null,"abstract":"<div><div>The small bandgap, particle size, and interface characteristics of nanomaterial surfaces are critical factors that govern their effectiveness in photocatalytic applications. In this study, a heterojunction surface-modified CN–ZnO nanostructure was prepared and tested for its potential to efficiently remove organic dye from aqueous media. The CN–ZnO nanocomposite was synthesized by the controlled thermal decomposition of ZIF-8 in nitrogen (N₂) atmosphere, followed by heating in air at 650 °C. Subsequently, the CN–ZnO composite was modified by directly synthesizing Ag@CN–ZnO on its surface, using an electrochemically active biofilm (EAB) as the reducing agent. The as-prepared Ag@CN–ZnO was applied for environmental remediation in the photocatalytic degradation of organic dyes from wastewater. The Ag@CN-ZnO exhibited superior charge separation and a smaller bandgap (~2.93 eV) compared to CN-ZnO (~2.98 eV). The photocatalytic activity for the degradation of organic dyes (methylene blue, methyl orange, Rhodamine B, and p-nitrophenol) was significantly improved compared to pristine CN–ZnO. This enhanced performance is attributed to the highly efficient charge separation produced by increased Ag doping, which facilitated a plasmon resonance shift towards the red end of the spectrum. These results indicate that Ag@CN–ZnO is a promising photocatalyst for addressing dye pollution.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117831"},"PeriodicalIF":2.6,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145322555","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 new generation amido-Phosphinite derivative complexes by microwave method and investigation of their biological activities","authors":"Saniya Assylbekova ,&nbsp;Nermin Meriç ,&nbsp;Cezmi Kayan ,&nbsp;Ertan Şahin ,&nbsp;Alexey Zazybin ,&nbsp;Veysi Okumuş ,&nbsp;Seval Çelik Zararsiz ,&nbsp;Feyyaz Durap ,&nbsp;Akın Baysal ,&nbsp;Murat Aydemir","doi":"10.1016/j.poly.2025.117818","DOIUrl":"10.1016/j.poly.2025.117818","url":null,"abstract":"<div><div>Several biological activities such as antioxidant, antibacterial, and DNA binding of ruthenium, iridium, and rhodium complexes of a phosphinite were investigated. For this purpose, firstly, a new amide was synthesized from the reaction of 2-(phenylthio)aniline with DL-mandelic acid in a solvent-free environment using microwave irradiation. Subsequently, this amide was converted to its phosphinite counterpart. Then, Ru(II), Ir(III), and Rh(I) complexes (<strong>3–6</strong>) of the phosphinite were synthesized and characterized by several techniques such as microanalysis, IR, and NMR spectroscopy, and in the case of <strong>4</strong> by single crystal X-ray crystallography. Finally, antioxidant, antimicrobial, and DNA binding activities of [C₂₀H₁₆NOS{OPPh₂-Ru(ηBergamini et al. (2004)⁶-<em>p</em>-cymene)Cl₂}] (<strong>3</strong>), [C₂₀H₁₆NOS{OPPh₂-Ru(ηBergamini et al. (2004)⁶-benzene)Cl₂}] (<strong>4</strong>), [C₂₀H₁₆NOS{OPPh₂-Ir(ηGaw et al. (2002)⁵-C₅Me₅)Cl₂}] (<strong>5</strong>), and [C₂₀H₁₆NOS{OPPh₂-Rh(<em>cod</em>)Cl}] (<strong>6</strong>) complexes were tested. To determine antioxidant activities of the complexes, DPPH (2,2-diphenyl-1-picryl hydrazyl) free radical scavenging, metal chelation, and reducing power activities were measured. At 200.0 mgL⁻¹ concentration, complex <strong>4</strong> showed the highest radical scavenging (74.53 ± 1.76 %) and metal chelating activity (63.91 ± 1.54 %), while complex <strong>3</strong> exhibited the highest reducing power activity. Antibacterial activity of the compounds was determined with four pathogenic bacteria. Only ruthenium complexes <strong>3</strong> and <strong>4</strong> had weak activity against two Gram-positive bacteria, while the other complexes (<strong>5</strong> and <strong>6</strong>) did not show any antibacterial activity. Electrophoresis results using calf thymus DNA (CT-DNA) displayed that all complexes had DNA binding activity at different rates.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117818"},"PeriodicalIF":2.6,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145322561","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":"Design, synthesis, and biological investigation of N-heterocyclic carbene –silver complexes for catalytic multicomponent coupling reactions","authors":"Samia Guerfi ,&nbsp;Yamina Berredjem ,&nbsp;Lamia Boubakri ,&nbsp;Mohamed Oussama Zouaghi ,&nbsp;Lamjed Mansour ,&nbsp;Nevin Gürbüz ,&nbsp;İsmail Özdemir ,&nbsp;Anis Attour ,&nbsp;Youssef Arfaoui ,&nbsp;Naceur Hamdi","doi":"10.1016/j.poly.2025.117794","DOIUrl":"10.1016/j.poly.2025.117794","url":null,"abstract":"<div><div>Benzimidazolium silver salts <strong>2a–f</strong>, bearing two nitrogen atoms substituted with different alkyl groups, were synthesized in high yields. These salts were readily converted into the corresponding N-heterocyclic carbene (NHC) silver(I) complexes <strong>3a–f.</strong> The solution structures of these complexes were determined by mean of conventional spectroscopic methods (¹H NMR, ¹³C{¹H} NMR, FTIR) and their molecular structures optimized using density functional theory (DFT) at B3LYP level. Enzyme inhibition and antioxidant assays revealed that the biological activity of the new Ag–NHC complexes <strong>3a–f</strong> strongly depend on the nature of the NHC substituents. Molecular docking confirmed high binding affinities toward AChE, with interactions taking place at both the peripheral and catalytic anionic sites, while ADMET analysis predicted favorable pharmacokinetic and toxicity profiles. Finally, a mild and efficient A(Yılmaz et al., 2024³⁾-coupling protocol using 5,6-dimethylbenzimidazole-based NHC–silver(I) catalysts enabled the selective synthesis of propargyl amines.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117794"},"PeriodicalIF":2.6,"publicationDate":"2025-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145322562","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, photoelectric properties and cytotoxicity of novel coumarin-based molecular probes for transition metal ions detection: Theory and experiment","authors":"Yiheng Geng ,&nbsp;Yongbing Hao ,&nbsp;Lixia Liu ,&nbsp;Jia Wang ,&nbsp;Xiufang Xu ,&nbsp;Xuefang Shang","doi":"10.1016/j.poly.2025.117824","DOIUrl":"10.1016/j.poly.2025.117824","url":null,"abstract":"<div><div>Four coumarin-based molecular probes were synthesized via the reaction of phenylhydrazine and coumarin derivatives. Their binding properties toward various anions (F⁻, Cl⁻, Br⁻, I⁻, SO₃²⁻, H₂PO₄⁻, CH₃COO⁻, HS⁻) and cations (Li⁺, Na⁺, Mg²⁺, Al³⁺, K⁺, Mn²⁺, Fe³⁺, Co²⁺, Ni²⁺, Cu²⁺, Cd²⁺) were systematically investigated using UV–Vis absorption spectroscopy, fluorescence spectroscopy and cyclic voltammetry. The results demonstrated that the probes exhibited high selectivity, sensitivity and specificity for Cu²⁺, Co²⁺, Fe³⁺ with distinct colorimetric changes upon host-guest interaction, enabling visual detection. These findings establish a promising approach for trace ion sensing. Theoretical studies revealed that the observed red shifts in the UV–Vis spectra originated from electron transitions involving the highest occupied molecular orbital (HOMO). Furthermore, cytotoxicity assays confirmed the probes' biocompatibility, suggesting their potential for intracellular ion detection in living cells.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117824"},"PeriodicalIF":2.6,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145322559","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":"Binding properties of mononuclear and dinuclear ruthenium(II) complexes toward duplex RNA in both dilute and molecular crowding solutions","authors":"Keliang Wan ,&nbsp;Lifeng Tan","doi":"10.1016/j.poly.2025.117823","DOIUrl":"10.1016/j.poly.2025.117823","url":null,"abstract":"<div><div>Mononuclear ruthenium(II) complex [Ru(bpy)₂(tpphz)]²⁺ (Ru<strong>1</strong>, bpy = 2,2′-bipyridine, tpphz = tetrapyrido[3,2-<em>a</em>,2′,3′-<em>c</em>,3′′,2′′-<em>h</em>,2′′′,3′′′-<em>j</em>]phenazine) and dinuclear Ru(II) complex [Ru(bpy)₂(tpphz)Ru(bpy)₂]⁴⁺ (Ru<strong>2</strong>) as RNA binding reagents have been synthesized and characterized in this work, and the binding properties of complexes Ru<strong>1</strong> and Ru<strong>2</strong> with duplex RNA poly(rA)•poly(rU) in dilute and molecular crowding solutions were studied by spectroscopic methods and viscosity measurements. Luminescence and colorimetric studies show that complexes Ru<strong>1</strong> and Ru<strong>2</strong> can act as pH-sensitive and reversible naked-eye “molecular light switches” for the studied duplex in both dilute and molecular crowding solutions, while the naked-eye “light switches” response effects and pH-sensitivity of Ru<strong>1</strong> are more significant than those of Ru<strong>2</strong>. The results of spectral titration show that Ru<strong>2</strong> has a stronger binding affinity for the duplex and the binding affinities of the two complexes to the duplex are enhanced in molecular crowding solutions. In addition, the possibility that Ru<strong>1</strong> and Ru<strong>2</strong> interact with the duplex by groove binding and electrostatic interactions is excluded through CD spectra studies, and it is speculated that their binding modes are intercalations (classical intercalation and threading intercalation). The results of equilibrium dialysis experiments indicate that molecular crowding can significantly affect the interaction between the enantiomers of the two Ru(II) complexes and the duplex. Subsequently, the results of thermal denaturation and viscosity measurements provide favorable support for this speculation and show that the complexes Ru<strong>1</strong> and Ru<strong>2</strong> bind and stabilize the duplex in dilute and molecular crowding solutions through classical intercalation and threading intercalation, respectively, and the ability of the two complexes to bind and stabilize the duplex is enhanced in molecular crowding solutions. To the best of current knowledge, this work represents the first example of stronger binding and stabilizing effects of Ru(II) complexes toward nucleic acids in molecular crowding solutions than in dilute solutions.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117823"},"PeriodicalIF":2.6,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145322564","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":"Anticancer and antibacterial potential of Pd(II) complexes derived from N2O2-donor bidentate Schiff bases: Crystal structural analysis, DFT computational, in vitro and molecular docking investigations","authors":"Segun D. Oladipo ,&nbsp;Eric O. Akintemi ,&nbsp;Catherine H. Kaschula ,&nbsp;Robert C. Luckay","doi":"10.1016/j.poly.2025.117825","DOIUrl":"10.1016/j.poly.2025.117825","url":null,"abstract":"<div><div>A series of five palladium(II) complexes (<strong>1</strong>–<strong>5</strong>) of the formula [Pd-(<strong>L</strong>)₂] (L = (<em>E</em>)-1-(((2,6-dimethylphenyl)imino)methyl)naphthalen-2-ol (<strong>L1</strong>) (<strong>1</strong>), (<em>E</em>)-1-(((2,6-diisopropylphenyl)imino)methyl)naphthalen-2-ol (<strong>L2</strong>) (<strong>2</strong>), (<em>E</em>)-1-(((2-fluorophenyl)imino)methyl)naphthalen-2-ol (<strong>L3</strong>) (<strong>3</strong>), (<em>E</em>)-1-(((4-fluorophenyl)imino)methyl)naphthalen-2-ol (<strong>L4</strong>) (<strong>4</strong>) and (<em>E</em>)-1-(((4-bromophenyl)imino)methyl)naphthalen-2-ol (<strong>L5</strong>) (<strong>5</strong>)) were synthesized and characterized by spectroscopic techniques and physicochemical methods. Single crystal X-ray crystallography confirmed the molecular structures of complexes <strong>3</strong> and <strong>4</strong> as neutral species in which one palladium(II) centre was coordinated to two bidentate Schiff bases (<strong>L3</strong> and <strong>L4</strong>) <em>via</em> the imine nitrogen and naphtholate oxygen, adopting distorted square planar geometries. Density Functional Theory (DFT) was explored to study the electronic and molecular stability of the complexes. The B3LYP/3-21G DFT method gave the lowest optimization energies for all the complexes. Quantum chemical calculations revealed the energy bandgap of <strong>1</strong>–<strong>5</strong> ∆E = ∼3.0 eV. All the complexes showed moderate to good antimicrobial activities. Complexes <strong>2</strong> and <strong>5</strong> with MIC values of 125 μg/mL, were found to be more active than fluconazole (MIC value of 1000 μg/mL) against <em>Candida albicans</em>. Against methicillin-resistant <em>Staphylococcus aureus</em> (MRSA), complex <strong>5</strong> showed similar activity to gentamicin. Complex <strong>1</strong> was found to be more cytotoxic than cisplatin against both human cervical HeLa and human breast MDA-MB-231 cancer cell lines with cytotoxicity IC₅₀ values of 22.3 ± 10.8 μM and 6.4 ± 0.1 μM respectively. However, the other complexes were inactive against these cell lines. Molecular docking simulation was carried out for complex <strong>1</strong> against cyclin-dependent kinase protein (3QTR) and serine-protein kinase (4DRH) important in cervical and breast cancer respectively and found to have improved docking scores and interactions compared to cisplatin. Complexes <strong>2</strong> and <strong>5</strong> were modelled against bactericidal targets nucleoid occlusion protein (5HSZ), chaperone (4E81), nucleoside phosphatase (7D8I) and peptidyl-propyl isomerase (5HW8) and were found to compare well against the standard drugs gentamicin and fluconazole. The findings show that complex <strong>1</strong> has good anticancer drug potential, while complexes <strong>2</strong> and <strong>5</strong>, are promising antibiotic leads for further pre-clinical development.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117825"},"PeriodicalIF":2.6,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145322557","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":"Comprehensive first-principles investigation of electronic, optical, thermoelectric, and mechanical properties of Cs₂ZAuF₆ (Z = In, Tl) double perovskites for sustainable energy conversion","authors":"Sarika Bajpai ,&nbsp;Ali B.M. Ali ,&nbsp;Preeti Kumari ,&nbsp;Sabirov Sardor ,&nbsp;Abdulla Hayitov ,&nbsp;Imen Kebaili ,&nbsp;F.F. Al-Harbi ,&nbsp;A.J.A. Moayad ,&nbsp;R. Sharma","doi":"10.1016/j.poly.2025.117822","DOIUrl":"10.1016/j.poly.2025.117822","url":null,"abstract":"<div><div>Cesium-based perovskites are gaining attention as non-toxic, thermally stable, and structurally robust materials for optoelectronic applications. In this work, we investigate Cs₂ZAuF₆ (Z = In, Tl) using density functional theory (DFT) with PBE-GGA, TB-mBJ, and spin–orbit coupling (SOC). The computed elastic constants comply with Born's stability criteria, while hardness calculations indicate strong resistance to mechanical stress. Debye temperatures of 232.5 K and 186.7 K, and melting points of 1094 K and 1010 K for Cs₂InAuF₆ and Cs₂TlAuF₆, respectively, demonstrate high-temperature resilience. Electronic structure analysis shows direct bandgaps of 3.47 eV (Cs₂InAuF₆) and 1.06 eV (Cs₂TlAuF₆), suitable for ultraviolet optoelectronics, corroborated by substantial UV absorption. Thermoelectric assessments reveal high Seebeck coefficients (∼124 μV/K and ∼ 186 μV/K), large power factors (∼11.4 × 10¹⁰ W/mK²s at 250 K and 28 × 10¹⁰ W/mK²s at 850 K), ZT values of 1.48 and 1.99, and low thermal conductivity for Cs₂InAuF₆ and Cs₂TlAuF₆, respectively, highlighting efficient energy conversion. Overall, Cs₂ZAuF₆ (Z = In, Tl) emerge as promising candidates for advanced optoelectronic and thermoelectric devices.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117822"},"PeriodicalIF":2.6,"publicationDate":"2025-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145322560","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 heterocyclic Diazenyl derivatives and their metal complexes: Exploring antioxidant, antimicrobial potential and in silico targeting of diabetes related enzymes","authors":"Shaista Habib,&nbsp;Rukhsana Tabassum ,&nbsp;Zulfiqar Ali Shahid,&nbsp;Muhmmad Saad Ashraf,&nbsp;Khurram Fayyaz","doi":"10.1016/j.poly.2025.117814","DOIUrl":"10.1016/j.poly.2025.117814","url":null,"abstract":"<div><div>The increasing resistance to conventional drugs has demanded effective drugs. In the current study, a series of diazenyl derivatives, 3-amino-2-chloropyridine (SC8-SC14), were synthesized by the diazotization method, and their metal (Cu⁺², Fe⁺², Ni⁺²) complexes were synthesized by complexation reaction under reflux with pH control. The stability and characteristics of the synthesized complexes were confirmed through comprehensive analytical techniques, including FTIR, NMR, Mass, UV–Vis, TGA, XRD, molar conductivity, Job's method, elemental analysis, and EPR spectroscopies. The antioxidant (DPPH and NO), antimicrobial, and molecular docking potential of the synthesized compounds were evaluated. Furthermore, the derivative (SC8) possessed potent antioxidant activity (IC₅₀ = 4.59 μg/mL) comparable with ascorbic acid (IC₅₀ = 2.16 μg/mL). Gram-positive (<em>Staphylococcus Pyogenes</em> and <em>Bacillus</em>) and gram-negative (<em>E. coli</em> and <em>Pseudomonas</em>) microorganisms were used to measure antibacterial activities, MIC, and MBC measurements. Whereas Amikacin was used as a standard drug. Molecular docking with proteins Oligo-1,6-glucosidase (3AJ7) and Mannosyl-oligosaccharide glucosidase (4J5T) was performed. The SC8 shows excellent binding energies of −8.5 and − 8.6 kcal/mol for Mannosyl-oligosaccharide glucosidase (4J5T) and Oligo-1,6-glucosidase (3AJ7), respectively. These findings show that these compounds have therapeutic potential for use in the field of medicinal chemistry.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117814"},"PeriodicalIF":2.6,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145248051","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":"Vanadium(IV) complexes of Mandelic acid","authors":"Peter Schwendt ,&nbsp;Róbert Gyepes ,&nbsp;Jozef Tatiersky ,&nbsp;Ján Šimunek ,&nbsp;Irena Matulková","doi":"10.1016/j.poly.2025.117815","DOIUrl":"10.1016/j.poly.2025.117815","url":null,"abstract":"<div><div>The first structurally characterized vanadium(IV) mandelato complexes [V₂O₂(<em>S-mand</em>)₂(<em>bpy</em>)₂]·H₂O·CH₃CN (<strong>11</strong>), [V₂O₂(<em>R-mand</em>)(<em>S-mand</em>)(<em>bpy</em>)₂]·4H₂O (<strong>12</strong>), [V₂O₂(<em>S-mand</em>)₂(<em>phen</em>)₂]·2CH₃CN (<strong>13</strong>), [V₂O₂(<em>R-mand</em>)(<em>S-mand</em>)(<em>phen</em>)₂]·2CH₃CN (<strong>14</strong>) (<em>mand</em>²⁻ – mandelato ligand, <em>bpy</em> – 2,2′-bipyridine, <em>phen</em> – 1,10-phenanthroline) have been prepared by the reduction of NMe₄VO₃ by an excess of mandelic acid in the presence of <em>bpy</em> (<em>phen</em>) and in CH₃CN/H₂O (1/1 vol. ratio) solvent. The single crystal X-ray diffraction studies of the complexes revealed the presence of molecular complexes with alkoxy oxygen atoms of mandelato ligands acting as bridging atoms linking the vanadium atoms and distorted octahedral coordination environment around vanadium atoms. The compounds were further characterized by IR and Raman spectroscopies. The band assignment was corroborated by DFT calculation. The course of reduction vanadium(<em>V</em>) to vanadium(IV) was monitored by UV–vis spectroscopy.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"283 ","pages":"Article 117815"},"PeriodicalIF":2.6,"publicationDate":"2025-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271391","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}