Applied Organometallic Chemistry最新文献

{"title":"Exploring Anticancer Activity and DNA Binding of Metal (II) Salicylaldehyde Schiff Base Complexes: A Convergence of Experimental and Computational Perspectives","authors":"Ibrahim Waziri,&nbsp;Sheldon Sookai,&nbsp;Tunde L. Yusuf,&nbsp;Kolawole A. Olofinsan,&nbsp;Alfred J. Muller","doi":"10.1002/aoc.70162","DOIUrl":"https://doi.org/10.1002/aoc.70162","url":null,"abstract":"<p>Metal complexes derived from salicylaldehyde-based Schiff bases are among the frontrunners in the pursuit of precise and potent cancer treatments due to their remarkable prowess. In this study, salicylaldehyde-based Schiff base (<b>HL</b>) was prepared via a reaction between 2-amino-5-benzonitrile and salicylaldehyde. Subsequently, <b>HL</b> was further reacted with Ni (II), Co (II), Cu (II) and Pd (II) ions using their respective metal salts to obtain homoleptic mononuclear complexes (<b>C1</b>–<b>C4</b>). The composition of <b>HL</b> and <b>C1</b>–<b>C4</b> were determined using ¹H and ¹³C NMR, UV–Vis, FTIR, CHN, SEM–EDX and HRMS analyses. In addition, the structural geometries of <b>HL</b>, <b>C1</b>, <b>C3</b> and <b>C4</b> were determined in solid state using single crystal X-ray diffraction analysis and corroborate with the mentioned characterization techniques employed. The stability of compounds was assessed through time-dependent UV–vis spectroscopy, revealing that <b>C2</b> exhibited the highest stability under the experimental conditions. Subsequently, the anticancer effects of <b>HL</b> and <b>C2</b> were tested on breast cancer cell lines (MCF-7) using MTT, LDH and ATP assays. Both <b>HL</b> and <b>C2</b> displayed potential cytotoxicity on the MCF-7 cell line, in which <b>C2</b> displayed a better inhibition effect than a standard chemotherapeutic agent, doxorubicin (DOX), with IC₅₀ of 43.08 μM. We postulate that the mechanism by which <b>C2</b> may function is by binding to DNA (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mi>K</mi>\u0000 <mi>a</mi>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {K}_a $$</annotation>\u0000 </semantics></math> = 0.114 (± 0.02) × 10⁴) and intercalation (shown by UV-CD and UV-LD spectroscopy) at the AT rich sites. These data were corroborated in silico by extra precision (XP) docking and molecular dynamic (MD) simulations.</p>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/aoc.70162","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"pH-Dependent Chromogenic and Smartphone-Assisted Detection of Fe(III) by Acid-Sensitive 1,2-Biphenyl-Substituted Benzimidazole 1,2,3-Triazole Hybrids: In Vitro Anticancer Property Evaluation and In Silico Inhibition of Breast Cancer Estrogen Receptor Mutant L536S","authors":"Gurjaspreet Singh,&nbsp;Tsering Diskit,&nbsp; Puspa,&nbsp;Akshpreet Singh,&nbsp;Monu Joy,&nbsp; Mithun,&nbsp;Sumesh Khurana,&nbsp;Deepanjali Baliyan,&nbsp;Baljinder Singh Gill","doi":"10.1002/aoc.70145","DOIUrl":"https://doi.org/10.1002/aoc.70145","url":null,"abstract":"<div>\u0000 \u0000 <p>The detection of Fe(III) ions and monitoring of pH conditions are vital for safety, efficiency, and sustainability in scientific research, environmental management, and industrial applications. In this study, two 1,2-biphenyl-substituted benzimidazole-1,2,3-triazole hybrids, Pact and Oact, were designed, developed, and characterized by various spectroscopic techniques including single-crystal XRD analysis. Pact demonstrated high sensitivity and selectivity towards Fe(III) ions under physiological pH, confirmed through visual tests, UV–visible, and fluorescence spectroscopy, with detection limits (LOD) of 0.3 (emission) and 0.07 nM (absorption). A 1:1 ligand-to-metal binding ratio was established by Job's plot and supported by NMR, mass, VSM, and FT-IR analyses. RGB tool detection (LOD: 3.4 mM) and a paper kit test confirmed its portable and reversible nature, validated by EDTA tests, suggesting potential for molecular logic gate applications. Environmental monitoring potential was highlighted through real water sample analysis, while DFT calculations identified favorable metal binding sites. Additionally, Pact exhibited pH sensitivity in highly acidic conditions, while Oact, containing a nitro group, showed superior in vitro anticancer activity against HeLa cells compared to Pact, supported by a higher binding score (−9.10 kcal/mol vs. −8.63 kcal/mol) in molecular docking studies against the breast cancer estrogen receptor mutant L536S (PDB ID: 6sbo). Antioxidant assays further demonstrated Oact's enhanced radical scavenging potential.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801821","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":"Integrated Experimental and Computational Study of Imidazopyridine Derivatives: Synthesis, DFT, Molecular Docking and Dynamic Simulations","authors":"Walid Daoudi,&nbsp;Ahmad J. Obaidullah,&nbsp;Krishna Kumar Yadav,&nbsp;Mohnad Abdalla,&nbsp;Abdelmalik El Aatiaoui","doi":"10.1002/aoc.70124","DOIUrl":"https://doi.org/10.1002/aoc.70124","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, we have synthesized imidazo[1,2-a] pyridine derivatives with NO (<b>EA</b>_<b>02</b>) and NH₂ (<b>EA</b>_<b>03</b>) functional groups. These groups have the advantage of providing sites for future branching to stabilize the molecule in the chosen target environment. The results obtained from our theoretical analyses (density functional theory, molecular orbital analysis, molecular electrostatic potential and Mulliken dynamics simulations) and the ADMET (absorption, distribution, metabolism, excretion and toxicity) score show that our derivatives are comparable with lapatinib (4-anilino-quinazoline), an inhibitor of the intracellular tyrosine kinase domains of the epidermal growth factor receptor (EGFR). What is more, our derivatives meet all the Lipinski, Muegge, Egan, Veber and Ghose rules for drug similarity.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809675","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 Series of Luminescent [(Xantphos)CuILN] Complexes and Their Luminescence Sensing Properties for VOCs Detection and TD-DFT Calculation","authors":"Yi-Fan Jia,&nbsp;Li Song,&nbsp;Jun-Er Chen,&nbsp;Hong-Xiao Jin,&nbsp;Ding-Feng Jin,&nbsp;Yu Chen,&nbsp;Hang-Yan Shen,&nbsp;Wen-Xiang Chai","doi":"10.1002/aoc.70161","DOIUrl":"https://doi.org/10.1002/aoc.70161","url":null,"abstract":"<div>\u0000 \u0000 <p>The design and research of luminescent and volatile organic compounds (VOCs) fluorescent sensing/stimuli–response materials are of great significance and challenge. We report herein a series of new [(Xantphos)CuIL_N] type complexes with tetrahedral CuIP₂N coordination, showing luminescence from blue to red and luminescence sensing for VOCs detection (Xantphos is 4,5-bis (diphenylphosphino)-9,9-dimethylxanthene, L_N is N-containing ligand). Firstly, six new complexes <b>1</b>–<b>6</b> were designed and ball-milling synthesized by the ligand-addition reaction of a raw material [(Xantphos)CuI] with different N-containing ligands 2-aminopyridine (<b>1</b>), 3-cyanopyridine (<b>2</b>), 4-cyanopyridine (<b>3</b>), 2-(3′-pyridyl)-benzoxazole (<b>4</b>), 3-I-4-aminopyridine (<b>5</b>), and imidazole (<b>6</b>). Time-dependent density functional theory (TD-DFT) calculations assign the low-energy band (absorption edge) of <b>1</b>–<b>6</b> in UV–Vis absorption as a mixed (XL + ML)CT transition, the corresponding (XL + ML)CT excited state is also thought to be the source of photoluminescence (PL). Material <b>4</b> has the highest PL efficiency (~44%), which may benefit from its greatest structural rigidity. Material <b>5</b> exhibiting the worst PL efficiency should be related to the iodine atom in the L_N ligand (I dominate the highest unoccupied orbitals of the S₁ and T₁ states). Based on its very weak PL, the corresponding thin-film sensor (<b>5</b>) achieve significantly enhanced luminescence sensing (lighting-up mode) for pyridine and 4-methylpyridine vapor. The sensor also achieves the lowest detection limit (LOD = 2.51 ppm) and the fastest response speed (T₅₀ = 30 s) for pyridine. In addition, the series of materials also show interesting quenching and vapochromic luminescence sensing/stimuli–response for a variety of VOCs vapors.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809727","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":"New 5-Bromoisophthalate and 2,5-Di(pyridin-4-yl)phenol Appended Zn(II) Coordination Polymer as Recoverable Turn-Off–On Photoluminescent Sensor for Hydroxide Anion","authors":"Jian Zhang,&nbsp;Feng Xu,&nbsp;Daniel Omoding,&nbsp;Aparna Kushwaha,&nbsp;Mohammad Khalid Parvez,&nbsp;Mohammed S. Al-Dosari,&nbsp;Abhinav Kumar,&nbsp;Jun-Cheng Jin","doi":"10.1002/aoc.70150","DOIUrl":"https://doi.org/10.1002/aoc.70150","url":null,"abstract":"<div>\u0000 \u0000 <p>Coordination polymers (CPs) represent a diversified class of multidimensional materials that serve as luminescent sensors for detecting ions and molecules present in aquatic environment. In this study, a new Zn(II)-based CP, [Zn (BrIP)(DA)·0.3DMF] (<b>1</b>), incorporating 5-bromoisophthalate (BrIP) and 2,5-di(pyridin-4-yl)phenol (DA), is synthesized and characterized. This CP functions as a turn-off photoluminescent sensor for OH⁻ anion detection through the formation of a <b>1</b>@OH⁻ complex, exhibiting a limit of detection (LOD) of 1.64 × 10⁻⁴ M and a Stern–Volmer constant (<i>K</i>_sv) of 2.62 × 10⁴ M⁻¹. Notably, the emission of <b>1</b>@OH⁻ is restored in the presence of <i>p</i>-hydroxybenzoic acid (<i>p</i>-HBA). The sensing of ⁻OH and emission restoration of <b>1</b> with <i>p</i>-HBA have been explained with theoretical calculations. The selective recovery of the emission response of <b>1</b> upon <i>p</i>-HBA addition, in contrast to other phenolic derivatives, is attributed to its higher <i>E</i>_HOMO and reduced steric hindrance compared with other oxidants investigated in this study.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801822","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":"Structure of Protonated Baclofen [AuCl4]−, Theoretical Elucidation and Biological Studies","authors":"Kumarjit Chowdhury,&nbsp;Manik Shit,&nbsp;Satyajit Halder,&nbsp;Arnab Samanta,&nbsp;Basudeb Dutta,&nbsp;Md. Ashif Ali,&nbsp;Kuladip Jana,&nbsp;Chittaranjan Sinha","doi":"10.1002/aoc.70142","DOIUrl":"https://doi.org/10.1002/aoc.70142","url":null,"abstract":"<div>\u0000 \u0000 <p>Baclofen (3-(4-chlorophenyl)butyric acid, HBAC), a useful medicine of CNS depressant, muscle relaxant, and GABA agonist, has been used to isolate Au (III) ionic solid, [H₂BAC]⁺[AuCl₄]⁻ (<b>1</b>). The confirmed structure of <b>1</b> is established by the single crystal X-ray diffraction measurements along with various other physicochemical studies. The anticancer activity of <b>1</b> is evaluated on MCF-7, HeLa, MDA-MB-231, A549 cancer cells and has been compared with human normal lung fibroblast cell line (WI-38) and kidney epithelial cell line NKE. The results have been compared with <i>Cisplatin</i> as a standard reference. The toxicity of <b>1</b> is accounted from the MTT assay. Notably, the complex <b>1</b> has exhibited higher efficacy in inhibiting the proliferation of MCF-7 (IC₅₀: 11.36 ± 1.58 μM) compared to other cancer cells, such as HeLa (IC₅₀: 18.23 ± 2.31 μM), A549 (IC₅₀: 32.09 ± 2.17 μM), and MDA-MB-231 (IC₅₀: 27.07 ± 2.42 μM). A thorough examination of Hirshfeld surfaces and fingerprint plots were used for the comparison of intermolecular interactions, which are critical in the formation of various supramolecular designs. Using the crystallographic parameters of complex <b>1</b>, DFT computation determines the energy gap (ΔE = E_HOMO – E_LUMO), 2.50 eV, which is within the range of semiconducting materials and may help for anticarcinogenic action.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809728","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":"Highly Efficient CO₂ Fixation Into Cyclic Carbonates Catalyzed by Imidazolium-Functionalized Zn-Based MOFs","authors":"Mahya Kohansal Moghadam,&nbsp;Hossein Eshghi,&nbsp;Sara S. E. Ghodsinia,&nbsp;Ali Shiri","doi":"10.1002/aoc.70154","DOIUrl":"https://doi.org/10.1002/aoc.70154","url":null,"abstract":"<div>\u0000 \u0000 <p>The coupling between epoxide and carbon dioxide into cyclic carbonates in the absence of co-catalyst and solvents is a feasible strategy for removing CO₂ from the atmosphere and achieving a carbon-neutral cycle. In this context, two new bifunctional catalytic systems prepared by modification metal–organic frameworks (MOFs) with ionic liquids (ILs) and catalytic activities have been compared in converting CO₂ into cyclic carbonates. IL methylimidazolium bromide (MI-Br) is grafted into both Zn-MOF-NH₂ and Zn₃(L)₃(H₂L) MOF to produce the dual-functional one-component systems with a high density of Lewis acidic Zn(II) metal sites and IL functional sites to carry out co-catalyst/solvent-free cycloaddition of CO₂ to epoxides. The characteristics of the MI-Br IL@MOFs were revealed via different techniques, including FE-SEM, EDX, FT-IR, XRD, N₂ adsorption, NH₃-TPD, and ICP-OES. Further, two efficient catalysts act as excellent recyclable catalysts for 4 successive cycles without substantial loss in catalytic activity cycloaddition of CO₂ to epoxides to cyclic carbonates. Herein, a synergistic catalytic mechanism between Lewis acidic sites and Br⁻ ions is proposed to carry out the cycloaddition of CO₂ to epoxides under co-catalyst/solvent-free conditions.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801823","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":"Ultrasensitive and Visualized Rapid Detection of Organophosphorus Pesticides Using Ultrathin 2D Eu3+@Cd-MOF Fluorescent Nanosheets","authors":"Guoxu Qin,&nbsp;Jiali Wang,&nbsp;Yaqiong Kong,&nbsp;Rong Wu,&nbsp;Duojun Cao,&nbsp;Xiangzi Li,&nbsp;Xiaoyong Xu","doi":"10.1002/aoc.70155","DOIUrl":"https://doi.org/10.1002/aoc.70155","url":null,"abstract":"<div>\u0000 \u0000 <p>Organophosphorus pesticides (OPs) are widely used worldwide. However, OPs residues can cause serious health problems. Traditional analytical approaches for OPs detection fail to offer simple, real-time, and visualization. Herein, Ultrathin Eu³⁺@Cd-MOF nanosheets with a thickness of 6 nm were synthesized via a simple solution route. Due to the antenna effect between 4,4′-dicarboxydiphenyl ether (H₂OBA), 2,2′-bipyridine (BPY), and Eu³⁺, the as-prepared nanosheets displayed characteristic fluorescence emission of Eu³⁺ ions at 616 nm under the excitation of 323 nm. The strong fluorescence was quenched by p-nitrophenyl phosphate (PNPP) without any interference from other pesticide in aqueous systems; Eu³⁺@Cd-MOF nanosheets can serve as a highly sensitive probe for visualizing fluorescence and detecting PNPP in water systems with a low LOD of 65 nM and a rapid response time of 20 s. A systematic investigation of the sensing mechanism indicated that the combination of the photoelectron transfer (PET) and the inner filter effect (IFT) resulted in the selective detection of PNPP. The luminescence detection approach offers a rapid, low-cost, and visualized detection method for PNPP remaining on fruits and vegetables surfaces.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801774","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":"Improvement of NO Selective Capture in Flue Gas by Structural Modification of Amine-Based Ni-AIP MOF","authors":"Han Zhang,&nbsp;Sisi Wang,&nbsp;Jingshu Ban,&nbsp;Hao Li,&nbsp;Le Ruan,&nbsp;Fushun Tang","doi":"10.1002/aoc.70148","DOIUrl":"https://doi.org/10.1002/aoc.70148","url":null,"abstract":"<div>\u0000 \u0000 <p>In this paper, the NO adsorption performances of Ni-AIP MOF and Ni-AIP-BPY MOF synthesized by solvothermal method were compared, and the NO adsorption selectivity of two samples for the simulated flue gas conditions has also been studied. The results indicated that the Ni-AIP-BPY exhibited better NO adsorption performance with an NO adsorption capacity of 115.52 cc·g⁻¹ at 100 kPa and ambient temperature and showed better adsorption selectivity with the highest adsorption selectivities of 937 and 10,691 for NO/CO₂ and NO/O₂, respectively. Adsorption enthalpy calculations showed that Ni-AIP-BPY had a strong interaction force on NO, XPS and in-situ NO-FTIR results also confirmed that a strong adsorption occurred on the Ni metal center, and the main adsorptive products after NO adsorption were nitrate and nitrite. The introduction of a second ligand into the saturated coordination amine-containing complexes can improve the pore structure and coordination state of the materials, so that the complexes can activate unsaturated metal sites, thus significantly improving their adsorption and separation performance for NO gas molecules in flue gas. The results provided a new idea and understanding for the synthesis of materials for selective separation of NO components in flue gas.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801775","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":"Ni(II) and Cu(II) Complexes With a Tridentate (O,N,O) Azo Dye Antipyrine-Based Ligand: Synthesis, Spectral Characterization, Cytotoxicity, and In Silico Approaches","authors":"Azal S. Waheeb,&nbsp;Hussein A. K. Kyhoiesh","doi":"10.1002/aoc.70144","DOIUrl":"https://doi.org/10.1002/aoc.70144","url":null,"abstract":"<div>\u0000 \u0000 <p>The manuscript describes the simple and facile synthesis of a new azo-based ligand (E)-4-((5-amino-2-hydroxyphenyl)diazenyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (AHAP), and its coordination complexes (1–2) with various transition metals including nickel and copper, respectively. The ligand and each of the synthesized complexes were characterized by using various analytical techniques including melting point, molar conductivities, magnetic susceptibilities, elemental analysis (CHN), FT-Infrared, UV–Vis spectroscopy, mass spectra, ¹H and ¹³C NMR, FE-SEM, XRD, and thermal analysis. The results showed that ligand chelated in tridentate mode (O,N,O), leading to octahedral geometry toward the present metal ions where Ni(II) and Cu(II) complexes exhibit outer sphere hybridization. The calculated particle size values of compounds reached 68.93, 71.52, and 77.94 nm for ligand, Ni(II), and Cu(II) chelates, respectively, applying the Debye–Scherrer equation on XRD patterns. The cytotoxicity of ligand and Cu(III)-complex (2) was evaluated by an MTT cytotoxic study against the lung cancer cell lines (A-549) and healthy human cell lines (HdFn). Cu(II) complex exhibited cytotoxicity that was greater than that of the ligand against A-549 cell line. It is promising to use the Cu(II) complex to create novel anticancer medications. Quantum chemical calculations for ligand and its solid metal complexes were carried out utilizing the DFT of the B3LYP module. Furthermore, molecular docking studies were conducted on the A-549 protein, associated with FGFR1 (PDB: 5UR1), using the MOE 2015 program. The ligand and the Ni(II) complex exhibit the most potent inhibitory effects on the FGFR1 protein, a receptor tyrosine kinase integral to cellular growth and differentiation. Additionally, in silico ADMET analysis predicted favorable pharmacokinetic and toxicity profiles for the synthesized molecules, indicating promising oral drug-like properties and nontoxic nature.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 5","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801778","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}