Applied Organometallic Chemistry最新文献

{"title":"Comprehensive In Vitro and In Silico Biological Evaluation of Chloro, Nitro-Substituted Hydroxamic Acid, and Its Zn(II) Complex: TGA, Electrochemical Behavior, and DFT Calculations","authors":"Shubham Sharma,&nbsp;Kanika Rana,&nbsp;Meena Kumari","doi":"10.1002/aoc.70104","DOIUrl":"https://doi.org/10.1002/aoc.70104","url":null,"abstract":"<div>\u0000 \u0000 <p>A mononuclear zinc(II) complex formulated as [Zn(2-Cl-5-NO₂BzH)₂] {where 2Cl-5-NO₂BzHK = potassium 2-chloro-5-nitrobenzohydroxamate(2Cl-5-NO₂C₆H₃CONHO) (KHL)} was synthesized and analyzed by physicochemical (elemental analysis and molar conductivity) and spectroscopic (FTIR, UV–visible, ¹H NMR, and ¹³C NMR) techniques. Spectroscopy and density functional theory (DFT) analysis together unveiled the complex's distorted tetrahedral structure defined by O,O coordination (carbonyl and hydroxamic oxygens). DFT calculations using Orca 4.2.1 program along with the B3LYP hybrid exchange-correlation functional and Def2-SVP basis set (B3LYP/Def2-SVP) demonstrate the complex's enhanced stability over the ligand, based on chemical reactivity parameters and Mulliken charge analysis. The nitro group's characteristic R-NHOH/R-NO redox behavior, a ligand-centric trait, was established by cyclic voltammetry. Up to 800°C, thermal gravimetric analysis meticulously displayed the complex's four-stage decomposition. To determine their antimicrobial potency, compounds were assayed against selected bacteria (<i>Staphylococcus aureus</i>, <i>Salmonella typhi</i>, <i>Escherichia coli</i>, and <i>Shigella flexneri</i>) and fungi (<i>Rhizoctonia solani</i>, <i>Alternaria alternata</i>, and <i>Fusarium sambucinum</i>) employing minimum inhibitory concentration (MIC) method, comparative with standard tetracycline and amphotericin B. Molecular docking employing Autodock pinpointed key interactions supporting the ligand and complex's efficacy. In vitro MTT assay on L₂₀B and Rhabdomyosarcoma RD cells and in silico DNA binding investigations then converged to reveal potent cytotoxic activity and unveil the complex's mechanism of action. In silico toxicity predictions were performed using ProTox-3.0 for both the ligand and complex.</p>\u0000 <p>A novel Zinc(II) complex containing ligand potassium 2-chloro-5-nitrobenzohydroxamate moiety was synthesized in 1:2 M ratio. Physicochemical, spectral, and DFT studies inferred O,O coordination and distorted tetrahedral geometry around zinc. DFT studies revealed the complex to be more stable than the ligand. Electrochemical and thermal analyses were also studied. The ligand and the complex were screened in vitro for their antimicrobial and cytotoxic properties revealing efficient activities fortified by in silico investigations using molecular docking.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Characterization, DFT Computation, Molecular Docking, and Biological, Environmental, and Electrochemical Applications of Quinoline-2-Carboxaldehyde-Based Schiff Base and Its Nanometal Chelates","authors":"Mahmoud N. Anwar,&nbsp;M. Khodari,&nbsp;A. A. Ebnelwaled,&nbsp;W. H. Mahmoud,&nbsp;Gehad G. Mohamed","doi":"10.1002/aoc.70089","DOIUrl":"https://doi.org/10.1002/aoc.70089","url":null,"abstract":"<div>\u0000 \u0000 <p>A Schiff base ligand (L) is synthesized and characterized using quinoline-2-carboxaldehyde and 2-aminobenzimidazole. Metal complexes of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd (II) ions are produced and studied utilizing IR, ¹H-NMR, UV–visible, mass spectrometry, and molar conductivity measurements. Schiff base ligand was found to be bidentate. Based on spectroscopic, elemental, and magnetic tests, the complexes were octahedral. Mn(II), Co(II), Zn(II), and Cd(II) complexes have poor molar conductivity. Ionic Cr(III), Fe(III), Ni(II), and Cu(II) complexes are 1:1 electrolytes. Using thermogravimetric (TG) analysis, the Schiff base ligand (L) and its complexes' thermal characteristics are evaluated from room temperature to 1000°C. Scanning electron microscope (SEM), atomic force microscope (AFM), and BET surface area data showed that the Co(II) and Cu(II) complexes exhibited nanometric structures with reasonable surface area. Schiff base ligand and its Co(II) and Cu(II) complexes were theoretically optimized for molecular and electronic structures. Additionally, quantum chemical parameters were calculated. Molecular docking screening predicted Schiff base ligand-receptor binding efficiency. <i>Candida albicans</i> (5JPE) and <i>Staphylococcus aureus</i> (1GHP) receptors interacted best with Schiff base ligand. Schiff base ligand and its metal complexes were tested against Gram-positive (<i>Staphylococcus aureus</i> and <i>Streptococcus mutans</i>) and Gram-negative (<i>Escherichia coli</i>, <i>Pseudomonas aeruginosa</i>, and <i>Klebsiella pneumonia</i>). The compounds were also tested for antifungal activity against <i>Candida albicans</i> and <i>Aspergillus niger</i>. The complexes outperformed the ligand in antibacterial activity, suggesting they could be antimicrobial medications and warranting further study. The best conditions for Cu(II) nanocomplex photocatalytic activity were low pH and 10 min, which degraded 85% of rose bengal dye (RBD) from aqueous solutions. Electrochemical detection of arsenic anions utilizing Co(II) nanocomplex using cyclic voltammetry was tested.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581513","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of Cu(I) NPs on PEI-Modified Resin: An Efficient and Reusable Heterogeneous Catalyst for Selective Construction of Diaryl Sulfides Versus Diaryl Disulfides","authors":"Hao Jin,&nbsp;Bozhi Wang,&nbsp;Shuaibo Ni,&nbsp;Yun Fan,&nbsp;Boyu Zhao,&nbsp;Qiaoqiao Teng,&nbsp;Qi Meng,&nbsp;Xin Ge","doi":"10.1002/aoc.70106","DOIUrl":"https://doi.org/10.1002/aoc.70106","url":null,"abstract":"<div>\u0000 \u0000 <p>The synergistic combination of solvent, base, and Cu-PEI@PS catalyst was reported to selectively synthesize diaryl sulfides and diaryl disulfides from aryl iodides and elemental sulfur (S₈). The heterogeneous catalyst Cu-PEI@PS forms through the coordination loading of Cu(I) onto the prepared PS-PEI carrier and has been fully characterized by FT-IR, XPS, SEM, EDS, TEM, TGA, BET, and ICP-OES. The catalyst is recyclable and highly effective in mediating the C-S coupling reactions. A wide range of diaryl sulfides and disulfides with various functional groups could be obtained in moderate to excellent yields. Additionally, controlling experiments demonstrate the different mechanisms underlying the generation of these sulfides/disulfides.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143555067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-Performance UiO-66-NH₂/PI MMMs: Overcoming Interfacial Defects for High-Temperature Gas Separation Applications","authors":"Yun Xiong,&nbsp;Yifan Shu,&nbsp;Shi Cai,&nbsp;Shengpeng Liu,&nbsp;Xiaoyu Wu","doi":"10.1002/aoc.70109","DOIUrl":"https://doi.org/10.1002/aoc.70109","url":null,"abstract":"<div>\u0000 \u0000 <p>The efficient separation of gases under high-temperature industrial conditions is crucial for addressing global energy and environmental challenges, particularly in processes such as CO₂ capture in natural gas processing, power plant flue gas treatment, and cement plant emissions. However, conventional membranes often suffer from interfacial defects, low gas selectivity, and poor thermal stability, which limit their practical applications. In this study, we aimed to develop high-performance mixed matrix membranes (MMMs) to improve CO₂/CH₄ separation performance. Amino-functionalized UiO-66-NH₂ was incorporated into a polyimide (PI) matrix using a simple, scalable fabrication process involving phase inversion and thermal imidization, which ensured uniform dispersion of UiO-66-NH₂ particles and facilitated large-scale production of dense, defect-free membranes. At an optimal UiO-66-NH₂ loading of 2 wt%, the MMMs achieved a CO₂ permeability of 451 Barrer and a CO₂/CH₄ selectivity of 6.62 at 25°C and 0.1 MPa, representing improvements of 23.91% and 114.94%, respectively, compared to pure PI membranes. The performance enhancement was attributed to the increased free volume within the membrane and the strong Lewis acid–base interactions between the amino groups of UiO-66-NH₂ and CO₂ molecules. Long-term stability testing at 300°C demonstrated excellent thermal stability, with consistent gas separation performance maintained over 160 h, confirming the membranes' suitability for high-temperature industrial applications. Furthermore, the UiO-66-NH₂/PI MMMs achieved an excellent balance between high permeability and selectivity, outperforming both organic and inorganic membranes, as well as certain traditional MOF-based MMMs. These findings offer a promising strategy for the development of robust and sustainable MMMs for high-temperature industrial gas separation processes.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143555010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Two-Dimensional–Layered Zn (II) Cyclophosphazene—Organic Framework for Effective Photocatalytic Removal of Organic Dyes","authors":"Elif Özcan,&nbsp;Ayşe Nur Kartal,&nbsp;H. Cengiz Yatmaz,&nbsp;Yunus Zorlu","doi":"10.1002/aoc.70080","DOIUrl":"https://doi.org/10.1002/aoc.70080","url":null,"abstract":"<div>\u0000 \u0000 <p>A novel two-dimensional (2D) coordination polymer, formulated as {[Zn₂(trp)₂(L)]·DMF·3H₂O} (<b>PCP-10</b>), was synthesized via cyclophosphazene-based tetracarboxylate (<b>H</b>_<b>4</b><b>L</b>) and N-donor terpyridine ligand (trp). The synthesis was achieved through solvothermal methods, and the structure underwent thorough characterization using techniques such as FT-IR, single crystal and powder XRD (SC and PXRD), thermal analysis, zeta potential, and UV-DRS. X-ray crystallographic analysis revealed that the cyclotriphosphazene ligand coordinated with Zn (II) ions, forming a 2D sheet-like structure. Remarkably, <b>PCP-10</b> exhibited good efficacy in degrading various organic dyes such as MB, MO, and RhB under UVA light exposure, achieving degradation rates of up to 90%. High degradation performance of <b>PCP-10</b> was attributed to the unique N-donor terpyridine ligand and its band gap properties. Additionally, the study elucidated the role of reactive oxygen species (ROS) in dye degradation, emphasizing the significance of superoxide radicals (O₂˙⁻). Scavenger experiments identified specific ROS involved in the degradation mechanism, aiding in customizing photocatalyst and scavenger systems. Furthermore, the durability of <b>PCP-10</b> was assessed through repeated use testing, showcasing its high initial efficiency and minimal decline over five cycles, indicative of superior durability. In conclusion, this study underscores the potential of <b>PCP-10</b> as an effective photocatalyst for environmental remediation, highlighting the importance of chemical composition and structural properties in optimizing photocatalytic performance. The solid-state photoluminescence properties of <b>PCP-10</b> were also studied.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143555012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of Pyrimidine-Substituted Schiff Base and Their Axially Silicon Phthalocyanines as Inhibitors of Acetylcholinesterase and Butyrylcholinesterase for Alzheimer's Disease Therapy","authors":"Ayse Aktas Kamiloglu,&nbsp;Tayfun Arslan,&nbsp;Askın Tekin,&nbsp;Halit Kantekin","doi":"10.1002/aoc.70113","DOIUrl":"https://doi.org/10.1002/aoc.70113","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, axially substituted silicon (IV) phthalocyanine complexes containing pyrimidine-substituted Schiff bases were synthesized and characterized. The Schiff bases (<b>Pyr-1</b> and <b>Pyr-2</b>) were synthesized through a condensation reaction between pyrimidine derivatives and appropriate aldehydes, followed by their coordination with silicon (IV) to form the corresponding phthalocyanine complexes (<b>Pyr-1-SiPc</b> and <b>Pyr-2-SiPc</b>). The synthesized Schiff bases (<b>Pyr-1</b> and <b>Pyr-2</b>) and silicon (IV) phthalocyanine derivatives (<b>Pyr-1-SiPc</b> and <b>Pyr-2-SiPc</b>) were subsequently tested in vivo for their inhibitory effect on the enzymes acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). A substantial number of these compounds exhibited pronounced inhibitory activity against both enzymes. Notably, among the phthalocyanines and their precursor compounds, the most intriguing were identified as submicromolar selective inhibitors of AChE and BChE, with IC₅₀ values of 4.26 μM and 6.46 μM, respectively.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143555069","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Group I–IV Metal Dithiocarbamates—Spectroscopic Properties, Structure, pH-Dependent Stability in Solution, Molecular Recognition, Biological Activity, and Applications","authors":"Carolina Godoy-Alcántar,&nbsp;Hugo Tlahuext,&nbsp;Jorge A. Guerrero-Álvarez,&nbsp;Herbert Höpfl,&nbsp;Victor Barba,&nbsp;Marisol Güizado-Rodríguez","doi":"10.1002/aoc.70053","DOIUrl":"https://doi.org/10.1002/aoc.70053","url":null,"abstract":"<div>\u0000 \u0000 <p>Metal coordination compounds based on organic dithiocarbamate (<i>dtc</i>) ligands have been extensively studied in the past and are still under current research. For many years, the center of attention was transition metal derivatives, but more recently also, main group and <i>f</i>-group elements are attracting interest, mainly because of important applications and perspectives in agriculture, pharmaceutical and medicinal chemistry, the mining industry, materials science, supramolecular chemistry (self-assembly and ion/molecular recognition), and nanochemistry. The present contribution provides an overview of important spectroscopic, structural, chemical, and physical properties of <i>dtc</i> coordination compounds derived from representative elements of Groups I–IV.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143555011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural Characterization, XRD, DFT Calculations, Docking, Antimicrobial, Anticancer Applications, and Electrochemical Performance Studies of Some New Schiff Base Transition Metal Complexes","authors":"Leila M. Abbass,&nbsp;Nashwa M. Yousif,&nbsp;Sadeek A. Sadeek,&nbsp;Wael A. Zordok,&nbsp;Mohamed S. El-Attar,&nbsp;Ahmed F. El-Farargy,&nbsp;Samar M. Mouneir","doi":"10.1002/aoc.70099","DOIUrl":"https://doi.org/10.1002/aoc.70099","url":null,"abstract":"<div>\u0000 \u0000 <p>The condensation of 3-amino-1H-1,2,4-triazole with 2-benzoyl benzoic acid produced a novel Schiff base ligand (H₂L). The structure of synthesized H₂L and its metal complexes [Co(II), Ni(II), Cu(II), and Zr(IV)] were characterized by mass spectrometry, FT-IR, ¹H NMR, XRD, UV-vis, ESR, and TG-DTG analyses also, supported by computational approaches. FT-IR spectral data showed that H₂L acts in a tridentate mode through azomethine nitrogen, the nitrogen of triazole, and carboxylate group oxygen. XRD results indicated that compounds were polycrystalline with monoclinic systems for H₂L, Co(II), and Cu(II) compounds but orthorhombic systems for Zr(IV) and Ni(II) complexes. Coats–Redfern and Horowitz–Metzger equations were utilized. The optical characteristics of compounds were evaluated. From DFT, Δ<i>E</i> values of our complexes varied from 0.033 eV for the more reactive Co(II) complex to 0.109 eV for the less reactive Zr(IV)complex compared to H₂L (0.113 eV). Also, from <i>σ</i> values, complexes were considered soft compared to H₂L. The optical band gap (<i>E</i>_g) values were compared to those produced by DFT and found to be equivalent. H₂L and its metallic complexes were assessed for their antibacterial activity as well as their antifungal activity. The results indicated that the complexes exhibited significant antimicrobial efficacy. H₂L and its metal complexes were evaluated for cytotoxic activity against the ATB-37 colon cancer cell line. Notably, the Ni(II) and Cu(II) complexes exhibited significant cytotoxic effects than other compounds. H₂L and its complexes were subjected to molecular docking into TRK (PDB: 1t46), DHFR (PDB: 2W9H), PaaABC (PDB: 4IIT), and NatB (PDB: 5K04) to predict the activity or help in interpretation their cytotoxicity and antimicrobial potential. The electrochemical behavior of the metal complex–modified electrodes was assessed through cyclic voltammetry (CV), galvanostatic charge–discharge (GCD), and electrochemical impedance spectroscopy (EIS) measurements, all performed in a 6-M KOH electrolyte. The results showed that Ni(II) complex–modified electrodes have much higher capacitance than other modified electrodes.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143554220","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Review of Ionic Liquids: From Solvent Applications to Template-Assisted Synthesis of Metal Oxide Nanoparticles","authors":"Ashraf Sadat Shahvelayati,&nbsp;Abolfazl Tanha","doi":"10.1002/aoc.70026","DOIUrl":"https://doi.org/10.1002/aoc.70026","url":null,"abstract":"<div>\u0000 \u0000 <p>Ionic liquids (ILs) have attracted considerable scholarly attention owing to their unique properties and extensive applicability across diverse domains. The exceptional characteristics of ILs present numerous avenues for the conception and progression of various avant-garde materials, including highly proficient catalysts. In recent years, a substantial body of research has been conducted on the synthesis and application of different categories of catalytic materials within chemical reactions. This has resulted in the topic becoming very captivating and worthy of study. This work presents a thorough examination of the process of producing catalytic materials by utilizing ILs as either the medium or functional components. Our primary focus is on thoroughly researched themes such as metal nanocatalysts/IL, functional IL/support, metals or metal oxides/IL/support, and polymeric ILs (PILs) catalysts. Moreover, we place particular emphasis on the efficiency of these catalytic systems.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143554221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploration of Novel Nickel(II) and Copper(II)–Levofloxacin Mixed-Ligand Complexes: Structural Study, DFT Insights, Molecular Docking, and In Vitro Bioactivity Assessment","authors":"Mai M. Khalaf,&nbsp;Amro Ahmed Taha,&nbsp;Hany M. Abd El-Lateef,&nbsp;Aly Abdou","doi":"10.1002/aoc.70108","DOIUrl":"https://doi.org/10.1002/aoc.70108","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, we combined NiCl₂ and CuCl₂ with levofloxacin (LEV) in the presence of 2,6-di(1<i>H</i>-pyrazol-1-yl)pyridine (DPP) to generate two novel NiLEVDPP and CuLEVDPP mixed-ligand complexes. Evaluating their antibacterial, antifungal, anti-inflammatory, and antioxidant properties was the goal. Numerous analytical methods, such as elemental analysis, molar conductivity, electronic spectroscopy, infrared spectroscopy, mass spectrometry, magnetic susceptibility measurements, and thermogravimetric analysis, were used to confirm the chelation process and determine the structures of these complexes. The findings demonstrated that the carbonyl and carboxylic oxygen atoms in LEV and the –C=N– nitrogen of DPP's pyridine and pyrazole rings facilitate coordination between LEV and the metal ions. The octahedral geometries of the Ni(II) (NiLEVDPP) and Cu(II) (CuLEVDPP) complexes were proposed and confirmed by density functional theory (DFT) calculations. In addition, metrics including energy gaps, chemical hardness, softness, chemical potential, and electrophilicity index were studied. Frontier molecular orbitals (HOMO and LUMO) and molecular electrostatic potential (MEP) were also investigated. The synthesized compounds showed remarkable efficiency when tested in vitro against a variety of harmful bacteria and fungi for their antibacterial activities. Additionally, the anti-inflammatory effects were studied, and the antioxidant activity was evaluated using the DPPH test. The results showed that these novel complexes outperformed the free ligands in terms of antibacterial, antioxidant, and anti-inflammatory effects. Molecular docking experiments further supported the in vitro results by demonstrating the strong binding affinity and activity of the Ni(II) (NiLEVDPP) and Cu(II) (CuLEVDPP) complexes towards the target receptors 1HNJ, 5IJT, and 5IKT.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143554316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}