Applied Organometallic Chemistry最新文献

{"title":"Synthesis, Spectroscopic Characterization, DFT Calculations, and Molecular Docking of Novel Thiourea Complexes and Their Cytotoxic and Antimicrobial Activities","authors":"Mahmoud M. Ahmed,&nbsp;Nour T. I. Salama,&nbsp;Samir Bondock,&nbsp;Amina A. Soayed,&nbsp;Rehab M. I. Elsamra","doi":"10.1002/aoc.70125","DOIUrl":"https://doi.org/10.1002/aoc.70125","url":null,"abstract":"<div>\u0000 \u0000 <p>This research presents the synthesis and comprehensive characterization of two novel bioactive thiourea derivatives (TU¹ and TU²) and their complexes with Pd(II), Cd(II), Cu(II), and Ni(II) salts. The ligands effectively formed stable chelates with the metal ions, displaying specific 1:1 and 1:2 stoichiometric ratios. Reduction of Cu(II) by thiourea was approved by the diamagnetic behavior of the yielded Cu(I)-TU complexes. Thermal analysis indicated that the complexes possess significant thermal stability. Computational studies provided detailed insights into the electronic properties, such as energy gaps and dipole moments, which correlate with the observed chemical reactivity and the cell membrane permeability to the complexes. Notably, the Cd(II)-TU² complex demonstrated significant in vitro anticancer activity with IC₅₀ values of 17.8 ± 0.6 μM and 12.0 ± 0.3 μM against MCF-7 and HepG-2 cell lines, respectively. This complex displayed slightly superior activity compared to cisplatin and nearly threefold the efficacy of imatinib. The superior activity of Cd(II)-TU² complex could be due to the existence of many electron-rich sites in the 1,4-benzodioxane moiety and less bulky acetamide substituent of TU² ligand. The data suggest that the synthesized compounds, especially the Cd(II)-TU² complex and the TU² ligand, are promising candidates for further investigation in therapeutic applications, particularly in the development of anticancer agents.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143602681","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, Molecular Docking, and In Vitro Biological Activities of Schiff Base Metal Complexes With Furan Moiety","authors":"Saira Nayab,&nbsp;Kalsoom Jan,&nbsp;Waliullha Khan,&nbsp;Amjad Subhan,&nbsp;Nhi Thi Xuan Nguyen,&nbsp;Younghu Son,&nbsp;Minyoung Yoon,&nbsp;Hyosun Lee","doi":"10.1002/aoc.70116","DOIUrl":"https://doi.org/10.1002/aoc.70116","url":null,"abstract":"<div>\u0000 \u0000 <p>Herein, Cu(II), Zn(II), and Cd(II) complexes with furan-derived Schiff base ligand, (<i>E</i>)-<i>N</i>¹,<i>N</i>¹-diethyl-<i>N</i>²-(furan-2-ylmethylene)ethane-1,2-diamine<b>(DEF)</b>, were synthesized. The synthesized ligand and M(II) (M = Cu, Zn, and Cd) complexes were characterized to confirm their purity and successful synthesis using ¹H NMR, ¹³C NMR, and FTIR spectroscopy. Thermal analysis demonstrated their stability, whereas UV-Vis spectroscopy and molar conductance studies provided insights into their electronic properties and coordination behavior. Additionally, X-ray diffraction studies indicated that the Zn(II) and Cd(II) complexes have distorted tetrahedral geometries, whereas the Cu(II) complex adopted distorted square planar geometry. The studied complexes showed remarkable free-radical scavenging activity. Furthermore, they exhibited good inhibitory activity against urease and <i>α</i>-amylose. In particular, <b>[Cu(DEF)Cl₂]</b> showed the best antioxidant activity, with an IC₅₀ of 3.21 ± 0.19 μM, and the highest <i>α</i>-amylose inhibitory activities, with an IC₅₀ of 6.11 ± 0.33 μM. Moreover, <b>[Cd(DEF)Br</b>_<b>2</b><b>]</b> proved to be more potent against <i>Jack bean</i> and <i>Bacillus pasteurii</i> ureases, with IC₅₀ values of 3.90 ± 0.11 μM and 6.01 ± 0.10 μM, respectively. Molecular docking studies showed a good correlation between the biological activities of the synthesized <b>[M(DEF)X</b>_<b>2</b><b>]</b> complexes. Thus, the proposed compounds can serve as promising candidates for the treatment of infectious diseases.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143602680","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":"Palladium (II) Catalyzed Synthesis of Meta-Substituted Biphenyls via Carboxylate Directed Ortho-Arylation Decarboxylation Cascade: Experimental and Theoretical Insights","authors":"Debasish Sarmah,&nbsp;Porag Bora,&nbsp;Ankur Kanti Guha,&nbsp;Nand Kishor Gour,&nbsp;Anup Choudhury,&nbsp;Utpal Bora","doi":"10.1002/aoc.70066","DOIUrl":"https://doi.org/10.1002/aoc.70066","url":null,"abstract":"<div>\u0000 \u0000 <p>The <i>ortho-</i>directing nature of the carboxylic acid functional group has been utilized in the traceless <i>C6</i> arylation of <i>C2</i>-substituted benzoic acids with aryl iodides under palladium catalysis to afford <i>meta-</i>substituted biphenyls. The reaction is seen to follow a cascade pathway involving traceless carboxylate directed <i>C2</i> arylation followed by decarboxylation. The utilization of a bulky protic solvent such as pivalic acid removes the need of higher amounts of the arylating agents as required in the earlier protocols. Theoretical studies further reveal the tandem directed arylation–decarboxylation pathway.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143595384","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":"Bio-Inspired Synthesis and Photocatalytic Applications of α-Fe₂O₃@ZnO Nanobinary Using Laurus nobilis Leaf Extract: Efficient for Anionic and Cationic Dye Degradation With Reusability Studies","authors":"Abderrhmane Bouafia,&nbsp;Salah Eddine Laouini,&nbsp;Ouarda Ben Ali,&nbsp;Henda Daoudi,&nbsp;Souhaila Meneceur,&nbsp;Hamdi Ali Mohammed,&nbsp;Manel Azzi,&nbsp;Fahad Alharthi,&nbsp;Tomasz Trzepieciński","doi":"10.1002/aoc.70119","DOIUrl":"https://doi.org/10.1002/aoc.70119","url":null,"abstract":"<div>\u0000 \u0000 <p>This study investigates the sustainable synthesis and applications of α-Fe₂O₃@ZnO nanocomposites derived using <i>Laurus nobilis</i> leaf extract as a natural reducing agent, promoting eco-friendly material development for environmental remediation. XRD analysis confirmed the formation of the nanocomposite with a crystallite size of 21.48 nm, while SEM revealed a porous structure with uniformly distributed particles ranging from 20 to 50 nm. FTIR spectroscopy identified characteristic Fe-O and Zn-O bonds, ensuring the nanocomposite's purity. Optical analysis showed direct and indirect bandgap energies of 2.80 and 1.16 eV, respectively, highlighting its excellent optical properties. The nanocomposite demonstrated remarkable photocatalytic efficiency, achieving 96.3% degradation of Brilliant Cresyl Blue (BCB) dye and 95.88% degradation of Rose Bengal (RB) dye within 120 min under sunlight irradiation. The photocatalytic degradation followed first-order kinetics, with rate constants of 0.0241 min⁻¹ for BCB and 0.01875 min⁻¹ for RB. The nanocomposite exhibited excellent reusability, maintaining 93.5% degradation efficiency after five cycles, while XRD analysis confirmed its structural stability throughout repeated use. These results underscore the multifunctional potential of the green-synthesized α-Fe₂O₃@ZnO nanocomposite for dye-contaminated wastewater treatment, contributing to sustainable environmental technologies.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143595316","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":"Zinc Fumarate MOF: An Efficient and Facile Catalyst for Biginelli Reaction","authors":"Monika Sharma,&nbsp;Avtar Singh,&nbsp;Sandeep Kaushal,&nbsp;Rahul Badru","doi":"10.1002/aoc.70086","DOIUrl":"https://doi.org/10.1002/aoc.70086","url":null,"abstract":"<div>\u0000 \u0000 <p>Dihydropyrimidinones (DHPMs) and its thione derivatives are the well-known heterocyclic compounds recognized for their vast biological potential. In this work, we report the synthesis and characterization of zinc fumarate (Zn-<i>fum</i>) MOF and its use as a novel catalyst in the Biginelli reaction. The metal–organic framework (MOF) was synthesized using a solvothermal method and characterized by analytical methods including XRD, FTIR, FESEM, HRTEM, and EDX. As per XRD, SEM, and TEM analysis, the synthesized Zn-<i>fum</i> MOF has elongated hexagonal crystalline structure with significant porosity. The MOF possesses a high specific surface area and total pore volume of 1298 m²g⁻¹ and 0.10221 cm³g⁻¹ with 11.82 nm pore diameter as per BET analysis. The catalytic presence of the Zn-<i>fum</i> MOF in the Biginelli reaction delivered a range of dihydropyrimidinones in high to excellent yield (89%–98%) in a short span of 20 min at 80°C under solvent-less conditions. Being heterogeneous, the Zn-<i>fum</i> MOF was easily recoverable and reusable for multiple catalytic cycles without significant loss of activity. The synthesized DHPM derivatives were also evaluated for their antibacterial and antioxidant abilities. Among the 10 compounds tested, several demonstrated significant inhibition of both Gram-positive and Gram-negative bacteria, as indicated by the disc diffusion method. The antioxidant activity, as assessed by DPPH and reducing power assays, showed %RSA (radical scavenging activity) values ranging from 60.7% to 65.7%, compared to 80.9% for the standard ascorbic acid. These findings highlight the promising catalytic, antibacterial, and antioxidant properties of the synthesized compounds.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143595385","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":"Pyrrolidine-Derived 1,2,3-Triazolyl Organosilane as ‘Turn-On’ Fluorescence Sensor for Zn(II) Ion: Synthesis, Antioxidant, Molecular Docking and DFT Studies","authors":"Gurjaspreet Singh,&nbsp; Komal,&nbsp;Anu Radha,&nbsp;Jigmat Stanzin,&nbsp; Jyoti,&nbsp;Vinit Yadav,&nbsp;Amarjit Kaur","doi":"10.1002/aoc.70114","DOIUrl":"https://doi.org/10.1002/aoc.70114","url":null,"abstract":"<div>\u0000 \u0000 <p>The article emphasises the synthesis of pyrrolidine-derived 1,2,3-triazolyl organosilane 5 which was well characterised by utilising spectroscopic techniques such as NMR (¹H and ¹³C), IR, elemental analysis, UV–visible, fluorescence and mass spectrometry. The molecule exhibits exceptional sensitivity to Zn²⁺ in comparison to other ions, which is demonstrated by fluorescence spectroscopy and UV–visible and with detection limits of 3.622 × 10⁻⁷ and 1.893 × 10⁻⁷ M, respectively. The binding stoichiometry comes out to be 1:1 by using Job's plot approach and accordingly metal–ligand complex was synthesised and then characterised. Further, the molecule exhibits notable antioxidant property examined with DPPH assay. ‘Molecular docking’ was used to determine the binding interactions of molecule with superoxide dismutase (SOD) (PDB ID-1Z9P).</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581932","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":"Antiapoptotic Properties of Zinc@Curcumin-Chitosan Nanocomposite on SW-626 Ovarian Cancer Cell and Following the PI3K/AKT/mTOR Signaling Pathway","authors":"Rui Li","doi":"10.1002/aoc.70102","DOIUrl":"https://doi.org/10.1002/aoc.70102","url":null,"abstract":"<div>\u0000 \u0000 <p>Curcumin is a natural compound found in turmeric. It is a strong antioxidant that helps combat oxidative stress. It is also known as an effective agent for cancer therapy. In this study, we have reported a green synthesis of zinc nanoparticles using extracted curcumin from turmeric and chitosan to modify the NPs surface. The synthesized nanoparticles were characterized using different techniques. The XRD results revealed a crystallinity structure with a crystal size of 45.93 nm. The FE-SEM imaging shows a nonspherical morphology with an average size of 62.41 nm. The vibration bands of Zn-O bonds are appearance at 428, 534, and 580 cm⁻¹ in FT-IR test. The biological aspects were the focus of a recent study. Over the course of 48 h, the MTT test was used to evaluate the cytotoxic capacities of Zn NPs on SW-626 cancer and HUVEC normal cells. Also, the antioxidant appraisement reported that the IC₅₀ for Zn NPs and butylated hydroxytoluene (BHT; the positive control of DPPH assay) in relation to DPPH were 41 and 15 μg/mL, respectively. When exposed to Zn NPs, the cancer cell's viability decreased, resulting in an IC₅₀ of 170 μg/mL. The report of the mTOR pathway indicated that Zn NPs influence apoptosis and cell proliferation in SW-626 cells through the modulation of the PI3K-Akt-mTOR pathway. It could be involved in the activation of apoptosis and cell cycle inhibition brought on by Zn NPs. Consequently, Zn NPs may be a useful anticancer therapeutic for ovarian cancer treatments.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143595099","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":"Evaluation of Antibacterial Activity of Different Porphyrins Containing Transition Metals at the Core: Unveiling the Potent Metalloporphyrins as Antimicrobial Agents","authors":"Midhuna Subash,&nbsp;Rachel Bijoy,&nbsp;Ankita Naykodi,&nbsp;Mukund S. Chorghade,&nbsp;Bhaskar N. Thorat","doi":"10.1002/aoc.70115","DOIUrl":"https://doi.org/10.1002/aoc.70115","url":null,"abstract":"<div>\u0000 \u0000 <p>The foundation of healthcare has been the use of antibiotics to treat bacterial infections; however, the growing number of infections resistant to these drugs has raised serious concerns. Innovative antimicrobial strategies that are safe, minimally invasive, and able to act quickly and efficiently are needed to address this urgent problem and provide a substitute for conventional antibiotics in the fight against this growing health emergency. Metalloporphyrins are emerging photosensitizers, utilized in antimicrobial photodynamic therapy, using visible light and photosensitive compounds to cause oxidative damage to microbial organisms. Metalloporphyrins are minimally toxic molecules that can target microbial pathogens through a variety of distinct mechanisms. We synthesized an electronically activated and sterically protected catalyst, meso-tetrakis(2,6-dichlorophenyl-β-octabromo) porphyrins and inserted different metals into the porphyrin cavity. Evaluation of the antibacterial activity of our catalyst towards various Gram-positive and Gram-negative bacteria revealed bactericidal activity.</p>\u0000 </div>","PeriodicalId":8344,"journal":{"name":"Applied Organometallic Chemistry","volume":"39 4","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143595100","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":"Chemical Characterization and Green Formulation of Silver Nanoparticles by Trachyspermum copticum L for the Treatment of Dextran Sulfate Sodium-Induced Acute Enteritis in Sprague–Dawley Rats","authors":"Chao Ji,&nbsp;Wei Li","doi":"10.1002/aoc.70097","DOIUrl":"https://doi.org/10.1002/aoc.70097","url":null,"abstract":"<div>\u0000 \u0000 <p>Recently, the nanomedicine has been applied to reduce the inflammation, heal mucosa, and slow down the progression of illness. Silver nanoparticles are among the useful metallic nanoparticles that have notable anti-inflammatory properties. In the present investigation, the aqueous extract of <i>Trachyspermum copticum</i> L was used to green-form silver nanoparticles. A variety of methods, including Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), ultraviolet–visible (UV–Vis) spectroscopy, and field emission scanning electron microscopy (FE-SEM), were used to explore the characterization. Four groups of rats were randomly assigned to the in vivo portion of the acute enteritis investigation. Rats received either 50 μg/kg of Ag NPs@<i>T. copticum</i> or 175 mg/kg of salazosulfapyridine (SASP) before intragastric injection of 5% dextran sulfate sodium (DSS) solutions (0.75 g/kg). The course of therapy lasted 7 days. Disease activity index (DAI), wet/dry (W/D) weight ratios, food consumption in 24 h, and histological alterations in colon tissue were all assessed. Serum levels of TNF-α, interleukin-6 (IL-6), IL-1β, IL-8, and IL-10 were measured 1, 4, or 7 days following DSS exposure. At 7 days, the activities of myeloperoxidase (MPO), glutathione peroxidase (GSH-Px), malonaldehyde (MDA), and diamine oxidase (DAO) were assessed in colon tissue. Additionally, Western blot and RT-PCR were used to examine the activation of NF-κB and ICAM-1 in colon tissue. Ag NPs@<i>T. copticum</i> substantially decreased DAI at 7 days after DSS therapy in rats with acute enteritis, increased the rats' body weight at 3 or 6 days after DSS challenge, and decreased the colon W/D ratio. Additionally, after 4 and 7 days, Ag NPs@<i>T. copticum</i> raised serum IL-10 while decreasing blood levels of TNF-α, IL-6, IL-1β, and IL-8. Furthermore, Ag NPs@<i>T. copticum</i> mitigated histological alterations in the colon at 7 days following DSS administration and reduced antioxidant enzyme activities in the colon. Subsequent research revealed that Ag NPs@<i>T. copticum</i> dramatically reduced colon tissue's NF-κB and ICAM-1 activations. Through its anti-inflammatory and antioxidant properties, the current study showed that Ag NPs@<i>T. copticum</i> had strong protective effects on DSS-induced acute enteritis in rats.</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":"143581512","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, and Antimicrobial Activity of Hydrazino Triazole–Based Schiff Base Ligands and Their Oxovanadium (IV) Complexes and the Inhibitory Roles Against SARS-CoV-2 Using Molecular Docking, Dynamics, and ADMET Profiling","authors":"Kalpana Gyawali,&nbsp;Rajesh Maharjan,&nbsp;Bharat Prasad Sharma,&nbsp;Deepak Prasad Bhatt,&nbsp;Motee Lal Sharma,&nbsp;Sarvesh Kumar Pandey,&nbsp;Madhav Prasad Ghimire,&nbsp;Tika Ram Lamichhane","doi":"10.1002/aoc.70117","DOIUrl":"https://doi.org/10.1002/aoc.70117","url":null,"abstract":"<div>\u0000 \u0000 <p>This study addresses the structural analysis and bioactivity evaluation of newly synthesized hydrazino triazole-based Schiff base ligands (SS and SA) and their oxovanadium (IV) complexes (DS and DA). The synthesized ligands and complexes were characterized using Fourier transform infrared (FTIR) spectroscopy, X-ray diffraction (XRD) patterns, and ultraviolet–visible (UV–Vis) spectroscopy. The XRD patterns of the complexes indicate the presence of tiny polycrystalline phases, with a crystallite size of 17.538 nm for DS. Biological activity was assessed <i>in vitro</i> against bacterial pathogens <i>Klebsiella pneumoniae</i>, <i>Escherichia coli</i>, <i>Staphylococcus aureus</i>, <i>Bacillus subtilis</i>, and the fungal species <i>Candida albicans</i>. Complex DA demonstrated prominent antimicrobial activity with a ZOI value of 12, 9, 8, 7, and 7 mm, respectively, against the tested bacterial and fungal species, and the complex DS has promising antioxidant activity with an IC₅₀ value of 46.23 μg/mL. Alpha-amylase inhibitory effects were relatively low for SA and SS, with a mean inhibitory percent value of 7.33% and 8.29%, while DA and DS demonstrated the highest inhibitions of 16.18% and 11.27%, respectively, highlighting their limited potential as alpha-amylase inhibitors. The docking scores of triazole, hydrazino triazole, and Schiff base ligands (SA and SS) with SARS-CoV-2 Mpro were −5.91, −6.27, −11.47, and −10.15 kcal/mol, respectively, with SA exhibiting the better binding affinity, suggesting its prominent activity. Molecular dynamic (MD) simulations over 100 ns, assessing parameters such as RMSD, RMSF, Rg, SASA, and H-bonds, revealed that SS maintained greater stability than the other ligands. The end-point energy (MM/PBSA) of the Schiff base ligand SS with Mpro was calculated as −18.25 kcal/mol. The ADMET parameters, docking scores, and MD simulation results suggested SS as a potential drug candidate against COVID-19. This study highlights the multitarget activity of Schiff bases and their compounds, emphasizing the importance of future research on related compounds to unlock their full therapeutic potential across diverse medical applications.</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":"143581519","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}