Polyhedron最新文献

{"title":"Structure characterization, DNA binding, molecular docking and antitumor activity of manganese isothiocyanate complex with neocuproine ligand","authors":"Mohamed M. El-bendary ,&nbsp;Abdullah Akhdhar ,&nbsp;Doaa Domyati ,&nbsp;Ehab M.M. Ali ,&nbsp;Bambar Davaasuren ,&nbsp;Mariusz Jaremko ,&nbsp;Ahmed S. Badr El-din ,&nbsp;Mostafa A. Hussien","doi":"10.1016/j.poly.2024.117364","DOIUrl":"10.1016/j.poly.2024.117364","url":null,"abstract":"<div><div>The novel complex of <strong>[Mn(SCN)₂(neo)₂], (1)</strong> was isolated at room temperature by mixing aqueous solutions of potassium thiocyanate and 2,9-dimethyl-1,10-phenanthroline (neocuproine) (neo) with that of manganese (II) chloride tetrahydrate. Complex <strong>1</strong> was fully described using FT-IR, UV–vis, and elemental analysis. The crystal structure of complex <strong>1</strong> was solved using single-crystal X-ray diffraction. The distorted octahedral geometry of Mn atom in complex <strong>1</strong> is caused by its chelation by two molecules of neocuproine ligands through four nitrogen atoms and two NCS anions in <em>cis</em> position. The discrete units of complex <strong>1</strong> assemble to create a 3D supramolecular network utilizing H-bonding and π–π stacking interactions. HepG2, HCT116, and MDA are three distinct cancer cell lines that were utilized to assess the anticancer activities of the newly developed complex <strong>1</strong>. Using a normal cell line (MRC5), the cytotoxicity and selectivity of the designed complex <strong>1</strong> were assessed. A molecular docking investigation involving three cancer proteins and DNA is conducted to demonstrate the anticancer properties. Additionally, complex <strong>1</strong>’s DNA binding ability was estimated using viscometric and spectroscopic methods. Lastly, the luminescence spectra of complex <strong>1</strong> and neocuproine were studied.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117364"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, characterization and incorporation of two phosphine-based ruthenium(II) complexes into lipid nanocarriers as potential antimicrobial agents","authors":"Francisco W.P. Santana ,&nbsp;Antonio C. de S. Silva ,&nbsp;Alejandro Pedro Ayala ,&nbsp;Ellen A. Malveira ,&nbsp;Eduardo H.S. Sousa ,&nbsp;Edson H. Teixeira ,&nbsp;Mayron A. Vasconcelos ,&nbsp;Luiz G.F. Lopes ,&nbsp;Alda K.M. Holanda","doi":"10.1016/j.poly.2024.117340","DOIUrl":"10.1016/j.poly.2024.117340","url":null,"abstract":"<div><div>The reaction of RuCl₃ with dppb = 1,4-bis(diphenylphosphino)butane yielded the binuclear complex [Ru₂(dppb)₃Cl₄] (<strong>I</strong>), which was used as a precursor in the preparation of the [Ru(dppb)(Spym)₂] (<strong>II</strong>) (Spym = 2-mercaptopyrimidine). These compounds were characterized using spectroscopic and electrochemical techniques, X-ray crystallography, and elemental analysis. Despite their promising biological profiles, they exhibit poor water solubility (&lt;0.005 mg mL⁻¹), which limits their potential use as antimicrobial agents. To overcome this issue, we employed an encapsulation strategy that incorporated these metal complexes into lipid nanoparticles to improve their solubility and enhance their potential therapeutic action. This nanoformulation containing Pluronic F-127 and Capryol 90 showed the best profile with an enhancement of solubility of up to 4,900-fold. Additionally, preliminary <em>in vitro</em> antibacterial assays against Gram-positive (<em>Staphylococcus aureus</em> and <em>Staphylococcus epidermidis</em>) and Gram-negative bacteria (<em>Pseudomonas aeruginosa</em> and <em>Escherichia coli</em>) were carried out with free and nanoencapsulated metal compounds along with empty lipid nanoparticle as well. Surprisingly, the empty-nanoformulation also showed bacteriostatic activity, which highlights an issue that must be carefully addressed during the use of any nanostructure. Nevertheless, this nanoformulation required the metal compound <strong>II</strong> for biocidal action (MBC of 128 μg mL⁻¹), which should be further investigated.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117340"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098519","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":"Dysprosium complex with 1,10-phenanthroline-5,6-dione: Synthesis, structure, DNA binding profile, and in vitro cytotoxic evaluation against HT29 cancer cell lines","authors":"Ali Tilehkan,&nbsp;Majid Arvand","doi":"10.1016/j.poly.2024.117367","DOIUrl":"10.1016/j.poly.2024.117367","url":null,"abstract":"<div><div>The study investigates the interactions between a dysprosium(III) complex containing 1,10-phenanthroline-5,6-dione (Dy(phen-dion)₃) and deoxyribonucleic acid (DNA), utilizing a range of analytical techniques. These methods include cyclic voltammetry (CV), UV–Vis spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, electrophoresis, fluorescence spectrophotometry, and molecular docking calculations. The findings reveal compelling evidence of significant binding between Dy(phen-dion)₃ and DNA. The binding affinity of Dy(phen-dion)₃ to DNA was quantified, yielding a high binding constant (<em>K</em>_b) of 3 × 10⁵ M⁻¹. Additionally, fluorescence resonance energy transfer experiments indicated efficient energy transfer between DNA as the donor and Dy(phen-dion)₃ as the acceptor, suggesting close proximity between the two entities. The quenching constant (<em>K</em>_SV) obtained for this complex was 1.94 × 10⁻³ M⁻¹. Electrochemical measurements suggest a groove-binding mode for the complex with DNA, characterized by a 1:1 binding ratio. The interaction is likely facilitated by hydrogen bonding and van der Waals forces, which play crucial roles in stabilizing the complex. Moreover, the in vitro antitumor activity of Dy(phen-dion)₃ was assessed using the MTT assay on HT29 cells. The results showed that with the increase in the concentration of Dy(phen-dion)₃, the resistance of HT29 cancer cells to the anticancer drug methotrexate (MTX) increased at a concentration of 10.16 μg mL⁻¹, highlighting the potential of the complex as an effective therapeutic agent in the treatment of colorectal cancer.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117367"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098520","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":"Fabrication of Co(II)-based coordination polymer for photocatalytic degradation: Selective removal of cationic methyl violet dye","authors":"Cuiying Pu ,&nbsp;Jiajia Wang ,&nbsp;Qiangqiang Liu ,&nbsp;Lu Lu ,&nbsp;Akil Ahmad ,&nbsp;Mohammed B. Alshammari ,&nbsp;Istikhar A. Ansari ,&nbsp;Mohd Afzal ,&nbsp;Abdullah Alarifi","doi":"10.1016/j.poly.2024.117321","DOIUrl":"10.1016/j.poly.2024.117321","url":null,"abstract":"<div><div>In this study, a new coordination polymer (CP) was designed and synthesized to evaluate the photocatalytic properties for water remediation. The Co(II)-based CP {[Co(HL)(bid)(H₂O)]·2H₂O}_n (<strong>1</strong>) was hydrothermally synthesized using the ligand 5-(4′-carboxyphenoxy)isophthalic acid (H₃L) and 1,4-bis(1-imidazolyl)-2,5-dimethylbenzene (bid). The coordination polymer (<strong>1</strong>) has been characterized by various spectral techniques, thermogravimetric (TGA), and single crystal X-ray technique. X-ray data revealed that (<strong>1</strong>) exhibits 2D framework having an octahedral coordination geometry around the Co(II) ions, having <em>μ</em>_1:<em>η</em>¹-<em>η</em>¹ mode with chromophore CoO4N. FT-IR analysis confirmed the asymmetric monodentate binding modes of the carboxylate ligand. The CP <strong>1</strong> has demonstrated optical semiconducting properties, rendering them promising candidates for photocatalytic applications. The catalyst (<strong>1</strong>) has been effectively utilized in the breakdown of several organic dyes, such as methylene blue (MB), methyl orange (MO), methyl violet (MV), and rhodamine B (RhB). The results showed that at pH 4, with a dosage of 30 mg of catalyst (<strong>1</strong>), 92.08 % of MV was degraded at a concentration of 20 ppm. Additionally, the mechanistic pathway for light-driven MV decomposition was investigated through experimental approaches, specifically radical trapping experiments.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117321"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098900","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":"Two new d10-based transition metal coordination polymers used for antibiotic degradation","authors":"Xin Zhong ,&nbsp;Mithun Kumar Ghosh ,&nbsp;Yiguo Ayue ,&nbsp;Jingyi Liang ,&nbsp;Jun Wang ,&nbsp;Mohd Afzal ,&nbsp;Abdullah Alarifi ,&nbsp;Tanmay Kumar Ghorai","doi":"10.1016/j.poly.2024.117365","DOIUrl":"10.1016/j.poly.2024.117365","url":null,"abstract":"<div><div>In this study, we synthesized two new coordination polymers (CPs), [Cd₂(bbpy)(L)₂(DMF)₂]_n (<strong>1</strong>) and [Zn₂(bbpy)(L)₂(DMF)₂]_n (<strong>2</strong>) ((bbpy = 3,5-bis(benzoimidazo-2-ly)pyridine and H₂L = 4,4′-((1,2-phenylenebis(methylene) bis(oxy))dibenzoic acid)), using a solvothermal method. The optical band gaps of <strong>CP 1</strong> and <strong>2</strong>, determined using UV–visible spectroscopy, were 2.3 eV and 2.1 eV, respectively. Both CPs demonstrated strong photocatalytic activity for the degradation of various antibiotic pollutants under UV light, with <strong>CP 2</strong> showing superior efficiency, particularly for metronidazole (MDZ), achieving 90.89 % degradation. The optimal photocatalytic conditions for <strong>CP 2</strong> were a catalyst dosage of 5 mg/L, an MDZ concentration of 40 ppm, and a neutral pH. The stability and reusability of the photocatalyst were confirmed through multiple cycles of use. Radical trapping experiments identified superoxide radicals (O₂̇⁻) as the primary active species in the photocatalytic process. The photocatalytic efficiency of <strong>CP 2</strong> was further tested in different water sources, with degradation rates of 87.99 % in tap water, 80.49 % in river water, and 92.13 % in deionized water. The presence of inorganic anions such as Cl⁻, NO₃⁻, and CO₃²⁻ was also studied, with CO₃²⁻ having the most significant inhibitory effect on the degradation efficiency. These results suggest that <strong>CP 2</strong> is a promising candidate for practical wastewater treatment applications.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117365"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098521","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":"A theoretical insight on the halogen and hydrogen bonding interactions in the solid state structures of mononuclear zinc(II) complexes with salen type Schiff base ligands","authors":"Puspendu Middya ,&nbsp;Rosa M. Gomila ,&nbsp;Antonio Frontera ,&nbsp;Shouvik Chattopadhyay","doi":"10.1016/j.poly.2024.117362","DOIUrl":"10.1016/j.poly.2024.117362","url":null,"abstract":"<div><div>In this manuscript we report the synthesis of two new zinc(II) complexes, [ZnL¹(H₂O)] (<strong>1</strong>) and [ZnL²(DMSO)] (<strong>2</strong>), characterized by elemental and spectral analysis {H₂L¹ and H₂L² are the tetradentate symmetrical salen-type, di-Schiff base ligands}. The structures have been confirmed by single-crystal X-ray diffraction analysis. The coordination polyhedron around the zinc(II) centers are elongated (4 + 1) square pyramid and distorted trigonal bipyramidal with ZnN₂O₃ chromophore, furnished by two imine nitrogen atoms and two phenolate oxygen atoms of the deprotonated Schiff base ligand, forming the basal plane; and an oxygen atom from a water molecule (in complex <strong>1</strong>) or a DMSO molecule (in complex <strong>2</strong>) occupying the apical position of zinc(II) center. Complex <strong>1</strong> forms strong self-assembled 1-D chain in the solid state. In contrast, complex <strong>2</strong>, that incorporates DMSO in the coordination sphere, forms halogen bonding assemblies. Both types of interactions have been analyzed using DFT calculations and a variety of computational tools (MEP, NBO, QTAIM and NCIplot).</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117362"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098522","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":"Complexation of magnesium ions in sodium dodecyl benzenesulfonate-Flopaam AN125SH mixtures using sodium citrate","authors":"Csaba Bús ,&nbsp;László Janovák ,&nbsp;Ágota Deák ,&nbsp;Áron Ágoston ,&nbsp;Cora Deák ,&nbsp;Ákos Kukovecz ,&nbsp;Pál Sipos","doi":"10.1016/j.poly.2024.117339","DOIUrl":"10.1016/j.poly.2024.117339","url":null,"abstract":"<div><div>Presence of divalent metal ions, especially alkaline earth cations in brine water is an important factor during different processes applying anionic surfactants and negatively charged polymers, because these cations bind to the anionic head group of surfactants and may cause the precipitation of these materials. They also interact with the polymer chains, decreasing the polymer’s viscosity, reducing the net charge of the polymer chains, which also may lead to precipitation. The present study focuses on describing the interactions between magnesium ions with anionic sodium dodecyl benzenesulfonate (SDBS)–Flopaam AN125SH mixtures and the complexation of the magnesium with sodium citrate. Description of these interactions are important to evaluate the applicability of sodium citrate to decrease the undesired effects of alkaline earth cations in polymer-surfactant mixtures. The mixtures contained the high molecular weight anionic polymer in constant 1.0 g/L concentration and the surfactant in 5.0 g/L concentration. The magnesium ion concentration was systematically increased in the samples (0.03–1.5 g/L) and sodium citrate was added to the magnesium ion containing samples in 2.0 and 3.0 M equivalent amount compared to the magnesium ion concentration. The samples were characterized by using turbidimetry and rheology measurements (measuring consistency index, yield stress, flow number and zero shear viscosity), as the change of viscosity is an important parameter during application of polymers in different processes. The formed precipitates were characterized using infrared spectroscopy. The results showed that sodium citrate successfully inhibited the magnesium ions caused precipitation up to 1.2 g/L metal ion concentration (1200 ppm), but caused a considerable decrease in the viscosity of the samples (the consistency index of the mixtures decreased from 47.5 mPa s to 7.53 mPa s) and that magnesium ions do not induce precipitation of the polymer. However, this amount of decrease in viscosity did not change the flow properties of the polymer, all the investigated samples were measured to possess pseudoplastic flow behavior. The viscosity decreasing effects of the sodium citrate were also measured and approximately 13.0 mPa s decrease was measured in zero shear viscosity.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117339"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098905","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":"The metal-ligand local mode as a descriptor for catalytic activity","authors":"Abhilash Patra ,&nbsp;Pallavi Sarkar ,&nbsp;Shaama Mallikarjun Sharada","doi":"10.1016/j.poly.2024.117336","DOIUrl":"10.1016/j.poly.2024.117336","url":null,"abstract":"<div><div>We examine whether local metal-ligand vibrational modes are suitable descriptors for catalytic activity of [Cu<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>]<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> complexes towards CH₄ hydroxylation. The objective is to construct an active site-specific structure–activity relationship that can predict the activity for a wide range of ligand backbones. To this end, we choose N-donor ligands spanning substituted imidazoles, amines, diamines, pyridines, thiazoles, and mixed systems. We construct both linear models (or linear free energy relationships, LFERs) as well as non-linear, regression-based machine learning models using gradient boosting regression (GBR) and eXtreme Gradient Boosting (XGBoost). The LFER yields weak correlations between the descriptors and the barrier, indicating that the underlying relationship is likely not a linear one. On the other hand, GBR accurately predict barriers to within 5 kJ mol⁻¹ and yields a relationship that is transferable across several ligand backbones. The local modes constituting the active site, therefore, are suitable descriptors for catalytic activity.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117336"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143099307","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":"Green synthesis of Bb-ZnO NPs using Barleria buxifolia leaf extract: Investigations into their physicochemical, biological and anti-cancer properties","authors":"Adel I. Alalawy ,&nbsp;Fayez M. Saleh ,&nbsp;Nizar H. Saeedi ,&nbsp;Chellasamy Panneerselvam ,&nbsp;Mohamed I. Sakran ,&nbsp;Syed Khasim ,&nbsp;Humaira Parveen ,&nbsp;Zuhair M. Mohammedsaleh ,&nbsp;Sayeed Mukhtar ,&nbsp;Uzma Faridi ,&nbsp;Al Thabiani Aziz ,&nbsp;Abdulrahman Alasmari","doi":"10.1016/j.poly.2024.117366","DOIUrl":"10.1016/j.poly.2024.117366","url":null,"abstract":"<div><div>The plant <em>Barleria buxifolia</em> (Bb) has long been recognized for its medicinal properties. This study investigates the green synthesis of zinc oxide nanoparticles (ZnO NPs) using leaf extracts of <em>B. buxifolia</em>. The aqueous extracts serve as both reducing and stabilizing agents, facilitating a simple, one-step, eco-friendly, and cost-effective synthesis process. The formation of ZnO NPs was validated by the UV–visible absorbance of the surface resonance band at 340 nm. The size of resulting Bb-ZnO NPs was confirmed by TEM. Elemental mapping and stability of NPs were done by using EDS and zeta potential analysis. FTIR was used to characterize of capping agents of the leaf extract, Zeta potential analysis, revealing high stability, crystalline structure, and spherical morphology with sizes ranging from 2 to 50 nm. Furthermore, the synthesized Bb-ZnO NPs demonstrated significant antioxidant activities, as indicated by ABTS, DPPH, and NO assays with IC₅₀ values 67.08 ± 1.42, 62.54 ± 1.38, and 92.63 ± 1.05. The Bb-ZnO NPs exhibited strong antibacterial effects against both Gram-positive (<em>S. aureus</em>) and Gram-negative (<em>E. coli</em>, and <em>P. aeruginosa</em>) bacteria (DIZ of 23.31 ± 1.42 mm, 20.17 ± 1.08 mm, 16.46 ± 1.03 mm for <em>E. coli, P. aeruginosa</em>, and <em>S. aureus</em> are respectively). The anticancer properties of Bb-ZnO NPs, in combination with cisplatin, were evaluated against A549 lung cancer cells, revealing a dose-dependent cytotoxicity while maintaining biocompatibility with normal L929 cells, as confirmed by the MTT assay. The inhibitory concentrations (IC₅₀) were found to be 67.2 µg/mL for Bb-ZnO NPs and 43.5 µg/mL for cisplatin. Anticancer effects were further validated through live/dead (Ao/EtBr), DAPI, ROS, and Rho123 assays. These findings suggest that <em>B. buxifolia</em> extract-mediated ZnO nanoparticles hold potential as therapeutic agents for various human diseases, including lung cancer.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117366"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143150201","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, single crystal investigations, DFT studies, biological activities, DNA cytotoxicity and molecular docking studies of copper(II) complex derived from the new o-vanillin Schiff base ligand","authors":"Nuray Şenyüz Öztürk ,&nbsp;Murat Çınarlı ,&nbsp;Çiğdem Yüksektepe Ataol ,&nbsp;Celal Tuğrul Zeyrek ,&nbsp;Esin Kıray ,&nbsp;Ayşe Nur Coşkun Demirkalp","doi":"10.1016/j.poly.2024.117315","DOIUrl":"10.1016/j.poly.2024.117315","url":null,"abstract":"<div><div>A novel Schiff base derivative, (E)-N’-(2-hydroxy-3-methoxybenzylidene)-2-phenylacetohydrazide (HMPH, H₂L), and its Cu(II) complex were synthesized through the direct condensation of o-vanillin with phenylacetichydrazide in ethanol under reflux conditions. The synthesized ligand was identified using<!--> <!-->elemental analysis, Fourier transform infrared (FTIR) and ultraviolet–visible (UV–Vis.) spectroscopy. The structures of <strong>HMPH</strong> (C₁₆H₁₆N₂O₃)₂ and its Cu(II) complex <strong>[Cu(L)(H₂O)]</strong>·<strong>H₂O</strong> (C₁₆H₁₆N₂CuO₄·H₂O) were analysed by single crystal X-ray diffraction technique. The X-ray diffraction results showed that <strong>HMPH</strong> crystallised in an orthorhombic <span><math><mrow><mi>Pca</mi><msub><mn>2</mn><mn>1</mn></msub></mrow></math></span> space group with a Z value of 8, while <strong>[Cu(L)(H₂O)]</strong>·<strong>H₂O</strong> crystallised in a monoclinic C 2/c space group with the same z value. The Cu(II) ion is coordinated to the acetohydrazide ligands via hydrazone nitrogen, aceto oxygen (N(2) and O(1)) and hydroxyl O(2) atoms. In addition to the single crystal structures of <strong>HMPH</strong> and <strong>[Cu(L)(H₂O)]</strong>·<strong>H₂O</strong>, the optimised molecular structures, molecular electrostatic potential meps, molecular orbital energy values, and interactions between DNA bases and molecular structures are determined by DFT/B3LYP/6-311G(d, p) for <strong>HMPH</strong> and DFT/B3LYP/LanL2DZ for <strong>[Cu(L)(H₂O)]</strong>·<strong>H₂O</strong>. The copper complex was found to be more potent than the organic ligand in terms of antimicrobial activity, with a strong anti-biofilm effect even at low MIC values. The cytotoxicity of the synthesized compounds was investigated on MDA-MB-231 cell lines. The <strong>[Cu(L)(H₂O)]</strong>·<strong>H₂O</strong> complex was found to be more lethal than the <strong>HMPH</strong> ligand. Furthermore, molecular docking studies of <strong>HMPH</strong> and <strong>[Cu(L)(H₂O)]</strong>·<strong>H₂O</strong> with <em>P. aeruginosa</em> ATCC27853 (PDB ID: 6P8U) were presented to explain the observed antibacterial activity and the mechanism-of-action.</div></div>","PeriodicalId":20278,"journal":{"name":"Polyhedron","volume":"267 ","pages":"Article 117315"},"PeriodicalIF":2.4,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098906","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}