Metal Ligand Research Articles

How Carbene Ligands Transform AuAg Alloy Nanoclusters for Electrocatalytic Urea Synthesis.

Metal nanoclusters stabilized by N-heterocyclic carbene (NHC) ligands have attracted increasing interest for their special structures and diverse applications. However, developing synthetic strategies and extending the database of NHC-protected nanoclusters are still challenging tasks. In this work, a novel and rapid synthetic method is developed to prepare AuAg alloy nanocluster ligated by carbene based on the reactivity of nanoclusters. The rod-like carbene-capped bimetal nanocluster, [Au13Ag12(PPh3)8(BMIm)2I8]SbF6 (Au13Ag12:BMIm), was achieved and characterized by a series of techniques. The alloy nanocluster consists of two vertex-sharing icosahedrons and carbene ligands, phosphine ligands, and I atoms. Interestingly, the introduced carbene ligands show strong coordination capabilities with Au, enhancing the interaction between metal core and ligands. To the best of our knowledge, the carbene-capped Au13Ag12:BMIm nanocluster is the first of its kind to show higher thermostability and higher sensitivity to light compared with the homogeneously capped analogue nanocluster ([Au13Ag12(PPh3)10I8]SbF6). Density functional theory calculations attribute these properties to a unique delocalization of electrons within the frontier orbitals. Finally, the Au13Ag12:BMIm anchored on NiFe-LDH exhibits remarkable electrocatalytic activity in the electrosynthesis of urea from NO3- and CO2, achieving a urea production rate of 29.5 mmol gcat-1 h-1 with a Faradaic efficiency of 34% at -0.5 V (vs. RHE).

How Carbene Ligands Transform AuAg Alloy Nanoclusters for Electrocatalytic Urea Synthesis

Metal nanoclusters stabilized by N‐heterocyclic carbene (NHC) ligands have attracted increasing interest for their special structures and diverse applications. However, developing synthetic strategies and extending the database of NHC‐protected nanoclusters are still challenging tasks. In this work, a novel and rapid synthetic method is developed to prepare AuAg alloy nanocluster ligated by carbene based on the reactivity of nanoclusters. The rod‐like carbene‐capped bimetal nanocluster, [Au13Ag12(PPh3)8(BMIm)2I8]SbF6 (Au13Ag12:BMIm), was achieved and characterized by a series of techniques. The alloy nanocluster consists of two vertex‐sharing icosahedrons and carbene ligands, phosphine ligands, and I atoms. Interestingly, the introduced carbene ligands show strong coordination capabilities with Au, enhancing the interaction between metal core and ligands. To the best of our knowledge, the carbene‐capped Au13Ag12:BMIm nanocluster is the first of its kind to show higher thermostability and higher sensitivity to light compared with the homogeneously capped analogue nanocluster ([Au13Ag12(PPh3)10I8]SbF6). Density functional theory calculations attribute these properties to a unique delocalization of electrons within the frontier orbitals. Finally, the Au13Ag12:BMIm anchored on NiFe‐LDH exhibits remarkable electrocatalytic activity in the electrosynthesis of urea from NO3− and CO2, achieving a urea production rate of 29.5 mmol gcat–1 h–1 with a Faradaic efficiency of 34% at ‐0.5 V (vs. RHE).

Synthesis, Structural, DFT, In Vitro Biological Exploration, and DNA Interaction of New Ni(II) and Cu(II) Mixed‐Ligand Complexes Featuring 2,2′‐Pyridine‐2,6‐diylbis(1H‐benzimidazole) and 2‐Hydroxy‐naphthaldehyde‐Based Schiff‐Base

ABSTRACTThis research article provides a comprehensive analysis of the preparation, structural characterization, 3D modeling, and biological screening of two novel formulated metal complexes, NiPDBZNPH and CuPDBZNPH. These complexes were obtained by combining 2,2′‐pyridine‐2,6‐diylbis(1H‐benzimidazole) (PDBZ) and 2‐hydroxy‐naphthaldehyde Schiff‐base (NPH) ligands with Ni(II) and Cu(II) ions, resulting in the compounds [Ni (NPH)(PDBZ)(Cl)] and [Cu (NPH)(PDBZ)(Cl)], respectively. Spectroscopic and analytical techniques confirmed that both complexes exhibit octahedral geometry around the central metal ion. Computational studies using density functional theory (DFT) corroborated the molecular structures and investigated the quantum chemical properties of the ligands and complexes. A series of in vitro assays were conducted to assess their anti‐inflammatory, antifungal, antibacterial, and antioxidant properties, revealing enhanced bioactivity compared to the uncoordinated ligands. The potential of NiPDBZNPH and CuPDBZNPH as therapeutic candidates was also explored through interactions with calf thymus DNA (CT‐DNA). Molecular docking simulations targeting specific protein receptors were performed to evaluate binding affinities and ligand–protein interactions, with results highlighting significant interactions within enzyme active sites. These findings emphasize the pivotal role of metal–ligand coordination in enhancing pharmacological properties and contribute valuable insights toward the design of novel therapeutic compounds for use in medicinal chemistry and pharmaceutical research.

His-tag based supramolecular biopolymerization

The term supramolecular polymer has been applied to polymeric materials in which the individual units, i.e., building blocks—are bound to each other via noncovalent interactions, including electrostatic or hydrogen bonding, as well as metal–ligand conjugation. The building blocks are generally low molecular weight amphiphiles. Methods for preparing biopolymers based on non-toxic, metal–ligand conjugation have been little studied; however, they offer significant potential for tuning the response of biologically relevant macromolecules. In this communication, we characterize the assembly and morphology of supramolecular biopolymers in which the building blocks are low- or medium-molecular weight globular proteins—ubiquitin and Cas9-interacting via metal–ligand conjugation. In each case, the protein gene was expressed in cell culture with the addition of hexa-His/linkers at both the N and C termini. Divalent cations investigated were Zn2+ and Ni2+. We observe in cryo-TEM imaging an absolute requirement for divalent cations for the formation of supramolecular biopolymers. In the presence of Ni2+, 1D assembled fibers are predominant, while with Zn2+, the more frequently detected structures are sheet-like. We use gel electrophoresis and CD spectroscopy to monitor possible secondary and tertiary structural changes in the protein building blocks during conjugation.

Metal-Hydride C-C Cross-Coupling of Alkenes Through a Double Outer-Sphere Mechanism.

This Synopsis covers recent reports of metal-catalyzed alkene functionalizations that likely involve iterative outer-sphere reactions in which the substrate reacts directly with a metal ligand instead of with the metal center itself. Traditional metal hydride-catalyzed alkene functionalizations involve this latter pathway whereby the alkene forms part of the metal ligand sphere (i.e. an inner-sphere reaction). In contrast, alkenes do not ligate the metal in so-called outer-sphere reactions and instead react with a metal ligand. These transformations have proved crucial for the synthesis of high fraction sp3 (Fsp3) targets, especially in hindered fragment couplings of relevance to natural product space.

Synthesis and Reactivity of Palladium Complexes Bearing Phosphino-Amidinate Ligands: O–H Bond Activation by Metal–Ligand Cooperation

Synthesis and Reactivity of Palladium Complexes Bearing Phosphino-Amidinate Ligands: O–H Bond Activation by Metal–Ligand Cooperation

Multifunctional Dual Nano-MOF-Modified Decellularized Small Intestinal Submucosa Membrane Accelerates Healing of Infected Wound.

The treatment of complex or chronic skin wounds caused by burns, trauma, surgery, and genetic disorders has been a worldwide challenge. Small intestinal submucosa (SIS) is a biological material that is widely used in wound healing. How to further expand the wound healing application of SIS, especially in repairing infected wounds, remains a hot research topic for many tissue engineering and biomaterial scholars focusing on skin regeneration. This study uses nanometal-organic frameworks (nano-MOFs), which have not been applied to modify the SIS membrane before, to construct multifunctional dual nano-MOFs @ SIS membrane (dnMOF@SISm). Nano-MOFs are functionalized onto the nanofiber of SIS via in situ self-assembly under mild reaction conditions without any toxic reagent or complex instruments. The dnMOF@SISm can release Co2+, Zn2+, and bioactive factors, participating in the whole stage of the repair of infected wounds. In vitro, it can regulate the biological activities of various functional cells such as fibroblasts, endothelial cells, and macrophages and shows good antibacterial ability. In the infected full-thickness skin defect rat model, dnMOF@SISm can release metal ions and ligands, killing pathogenic bacteria colonized on the wound surface at the first stage, and then trigger and accelerate the skin repair process via angiogenesis, immune regulation, and collagen deposition. Above all, an efficient, nontoxic, mild self-assembly strategy realizes the functionalization of dual nano-MOFs on the nanofiber of SIS to expand its clinical application scenarios, especially in infected wounds.

Synthesizing Lactic Acid by the Manganese‐Catalyzed Dehydrogenative Coupling of Ethylene Glycol and Methanol

Herein, an efficient and green procedure for the synthesis of lactic acid via the dehydrogenative coupling of ethylene glycol with methanol is reported. The reaction is carried out under mild conditions in the presence of a catalytic amount of CyPNP‐Mn as the catalyst and tBuOK as the base, and is an example of the deoxygenative coupling of a lower alcohol to form lactic acid via elegant metal–ligand cooperation with a homogeneous non‐noble‐metal catalyst in >99% conversion and selectivity. This transformation proceeds at low catalyst loading (0.00625 mol%) with a high turnover number (TON) of up to 6080 for lactic acid.

Visible‐Light‐Induced Stereoselective C(sp3)−C(sp3)−H Glycosylation for the Synthesis of C‐Glycoamino Acid Derivatives

AbstractChiral C‐Glycosyl amino acids are prevalent structural motifs found in pharmaceuticals and natural products, making them a significant dimension for exploration in modern pharmaceutical and medicinal chemistry. However, the current synthesis methods for these compounds face numerous environmental and practical challenges, highlighting the critical need to establish more sustainable approaches. Herein, we report a simple and powerful strategy for the stereoselective synthesis of C‐glycoamino acids derivatives. This method features the design and use of (−)/(+)‐camphorsultam as an ideal chiral auxiliary, shielding one prochiral face of the glycine α‐carbon efficiently and imposing a high kinetic barrier for the epimerization of thus‐generated chiral α‐carbon that two configuration products of R and S could be achieved independently. It proceeds under mild conditions, shows broad scope, and allows for the direct stereoselective glycosylation without metal and chiral ligand.

Comparison of oxygen evolution reaction performance for Ni and Co using isostructural trans‐cinnamate complexes

AbstractEfforts are underway to develop highly active catalysts to reduce the high overpotential of the oxygen evolution reaction (OER). Metal–organic frameworks or coordination polymers are promising candidates because of their tunable structures and high surface areas. In this study, Nickel and Cobalt trans‐cinnamate (t‐ca) were synthesized via a hydrothermal method. Their structures were analyzed and found to be isostructural. Both complexes exhibited superior electrocatalytic properties in the OER compared to those of IrO2, with overpotentials of 373 and 390 mV and Tafel slopes of 58 and 66 mV/dec. These excellent characteristics were attributed to the electron delocalization of the metal centers via interactions with π‐π delocalized organic ligands. Ni t‐ca, with stronger ligand interactions, displayed an enhanced OER catalytic performance, emphasizing the importance of metal–ligand interactions and suggesting that further exploration of diverse π–π delocalized organic ligands and metal centers may lead to further advancements in electrocatalytic activity.

Optical and surface properties of Schiff base ligands and Cu(II) and Co(II) complexes

Objectives. To study the transition of electrons in 1,2-phenyl(4’-carboxy)benzylidene Schiff base ligand and transition metal ions, optical properties, as well as the surface chemistry of supported transition metals using diffuse reflectance spectroscopy (DRS); to study the roughness and morphology of the Schiff base ligand and its complexes using atomic force microscopy (AFM).Methods. DRS, AFM, and Fourier-transform infrared spectroscopy instruments were used to identify electron transitions, optical properties, and surface morphology in Schiff base ligands and their complexes.Results. The DRS revealed the d–d transitions and charge transfer shifts of all compounds, and helped identify the structure of the ligand. One of the optical properties studied was the energy gap calculation of the ligand and its complexes. The copper complex exhibited more semiconducting behavior with surface morphology properties such as surface roughness parameters lower than those of the ligand and the cobalt complex. This can be attributed to the smaller size of the copper atom, as well as lower electron transitions compared to the cobalt complex and the square planar bonding shape.Conclusions. In Schiff base ligands, the reflectance spectrum bands reveal three electron transitions: n→π*, π→π*, and σ→σ* transitions. In cobalt complexes, four transitions are indicated: 4A2(F)→4T1(F), 4A2(F)→4T1(P), charge transfer bands, and tetrahedral geometry. Copper complexes exhibit three transitions: 2B1g→2A1g, 2B1g→2Eg, and charge transfer bands, with a square planar geometry for their structure. The energy gap calculations were 2.42, 2.29, and 2.30 eV, respectively. In the case of the SH ligands, copper complexes, and cobalt complexes, all compounds exhibited semiconductor properties. However, the complexes displayed increased conductivity due to the influence of the metal and coordination structure.

Blue Thermally Activated Delayed Fluorescent OLEDs With EQE up to 25% via 3MMLCT‐Induced and Short‐Lived Phosphorescent Dinuclear Pt(II) Sensitizers

AbstractThe novel dinuclear Pt(II) complexes, Di‐Pt‐CH3 and Di‐Pt‐CD3 with non‐fluorinated n‐hetero cyclic (NHC) ligands are developed. They exhibit phosphorescent emission in the range of 440–460 nm in film state with ≈60% photoluminescence quantum yield (PLQY) and a shorter lifetime due to a moderate Pt‐Pt distance of 3.21 Å. By suitably combining with blue multiresornance thermally activated delay fluorescence ( MR‐TADF) emitters, t‐DABNA and ν‐DABNA, efficient energy transfer is achieved from the triplet intraligand state (3IL) and triplet metal ligand change transfer (3MLCT) mixed states of Pt(II) complexes to the singlet state of the emitters. Importantly, the delayed triplet lifetime of the TADF emitter is shortened through the fast relaxation of triplet metal‐metal to ligand charge transfer (3MMLCT) states, possessing 0.07 eV lower energy compared to the triplet states of the TADF emitters. Di‐Pt‐CH3 and Di‐Pt‐CD3 are employed in phosphorescent and phosphorescent sensitized TADF (PS‐TADF) blue OLEDs, resulting in high external quantum efficiency (EQE) of 18.8% and 25.4%, respectively. An extremely low roll‐off characteristic of 9.8% is observed in the PS‐TADF OLED. Additionally, deuterium substitution of the methyl group improved phosphorescent device lifetime by 2.6 times. Notably, Di‐Pt‐CD3 resulted in significant lifetime enhancements: 4.7 times in phosphorescent devices and 6.6 times in PS‐TADF devices, compared with Ir(cb)3‐based devices. The mechanism for the increased lifetime is extensively studied through the magneto‐electroluminescence (MEL) and transient electroluminescence (TrEL) measurements.

High-Valence Co Stabilized by In-Situ Growth of ZIF-67 on NiCo-LDH for Enhanced Performance in Oxygen Evolution Reaction.

The application of metal-organic frameworks (MOFs) in the electro-catalysis of heterogeneous structures is limited by the problems of low electrical conductivity and poor mechanical strength due to the complex synthesis process, although their high specific surface area and controllable structure. In this study, a method involving metal precipitation and ligand reaction is used during the electrochemical corrosion of hydroxides/oxy-hydroxides to obtain ZIF-67 in situ. The in situ growth technology not only effectively addresses the bonding strength and material conductivity challenges in the heterostructure between MOFs and the substrate but also enhances the catalyst's surface area and activity. Additionally, the exposure and protection of Co4+ by ZIF-67 contribute to the electrocatalyst's performance, demonstrating a low overpotential (η100) of 293mV, a Tafel slope of 25.8mV dec-1, and a charge transfer resistance of 3.9 Ω, with long-term robustness proven in continuous stability test exceeding 75000 s under the superhigh current density of 500mA cm-2. This work on binder-free in situ growth of MOFs not only provides relevant theoretical insights and experimental experience for cost-effective and controllable production of MOF-based catalysts but also offers ideas for the development of future electrocatalysts by exploring the exposure and protection of active site using MOFs materials.

Isomerism in Molecular Metal Carbonyl Clusters

AbstractThe present microreview focuses on different typologies of isomerism documented along the years for metal carbonyl clusters (MCCs), and outlines their analogies to other classes of ligand‐protected molecular clusters and nanoclusters. Isomerism in molecular MCCs is discussed within two main categories, that is, surface isomerism and core isomerism. The first Section presents some representative examples of surface isomerism involving inorganic (carbonyls and hydrides) and organic ligands, as well as isomerism due to ML fragments decorating the cluster surface. The second Section focuses on three major categories of core isomerism, that is: (1) isomers that mainly differ on M–M distances; (2) isomers displaying different structures of the metal kernels; (3) isomers possessing almost identical metal kernels and ligand shells, but differing for the positions of different types of metal atoms within the metal kernel. The third Section briefly discusses two related and very rare cases of isomerism, that is, polymerisation and coordination isomerism. General conclusions are outlined in the final Section.

Copper Complexes with Protein-Based N-Donor Ligands as cis-Selective Nascent Cyclopropanases.

In this study, we aimed to develop protein-based metal ligands to catalyze cis-selective cyclopropanation using the TM1459 cupin protein superfamily. Copper complexes with TM1459 mutants containing the 3-His metal-binding site exhibited excellent diastereoselectivity in cyclopropanation reactions with styrene and ethyl diazoacetate. Further mutations in the secondary coordination sphere increased the cis-preference with t-butyl diazoacetate as the substrate with up to 80 : 20 (cis:trans ratio) and high enantioselectivity (90 % ee).

Nonalkaline Fabrication of Al-Based Metal-Organic Frameworks with Tailored Water Sorption Properties via Polymeric Hydroxy-Aluminum Basicity Modulation.

Metal-organic frameworks (MOFs) are porous crystalline materials composed of metallic nodes and organic ligands, demonstrating increasing potential in water harvesting in arid and semiarid regions. This study presents a nonalkaline, water-based, and scalable synthesis strategy designed to adjust the water sorption properties of aluminum-based MOFs (Al-MOFs), specifically, AlFum and MOF-303, by modifying the basicity of the metal source, polymeric hydroxy-aluminum, as an alternative. Characterizations, including X-ray diffraction (XRD), scanning electron microscopy (SEM), and thermogravimetric analyses (TGA), confirmed the successful synthesis of Al-MOFs. The results revealed that high-basicity polymeric hydroxy-aluminum introduced additional mesoscopic intraparticle defects, interparticle voids, and hydrophilic surface sites to the primary microporous Al-MOFs. This led to an enhanced external surface area and uniformity in the particle size. Consequently, the water sorption performance of basicity-modulated Al-MOFs was significantly improved. Specifically, within the typical working humidity between 0.05 and 0.3, using polymeric hydroxy-aluminum of the highest basicity resulted in a 23% and 68% increase in water uptake for AlFum and MOF-303, respectively, achieving capacities of 0.43 and 0.37 g·g-1. Cyclic water adsorption-desorption tests further indicated the hydrolytic stability of prepared Al-MOFs. This study offers a novel approach to engineering MOF properties through metal source modulation, with important implications for applications in water harvesting and heat transfer.

Electrochemically Driven α,β-Dehydrogenation of Flavanones, Azaflavanones, and Thioflavanones.

α,β-Dehydrogenation of flavanones represents an ideal strategy to synthesize various flavones but remains challenging because of the requirements for rigorous conditions. Herein, a straightforward and efficient route for the synthesis of flavones via electrocatalysis is disclosed. This electro-oxidative approach shows a broad substrate scope, including azaflavanones and thioflavanones, which could be performed in an undivided cell without the removal of air or water and in the absence of metal catalysts, ligands, or external oxidants. Moreover, the combination of cyclic voltammetry, square wave voltammetry experiments, and density functional theory (DFT) calculations revealed the plausible mechanism.

Copper-Catalyzed Oxidation of 5-Hydroxymethylfurfural to 2,5-Diformylfuran Assisted by TEMPOL in Liquid Sunlight Methanol.

2,5-diformylfuran (DFF) is a significant biomass-derived compound with diverse applications in novel furan-based materials, fragrances, fuel additives, and drug synthesis. A pivotal challenge in DFF synthesis was developing a method to produce DFF under mild conditions using sustainable feedstocks. In this study, an affordable 4-hydroxy-2,2,6,6-tetramethylpiperidine (TEMPOL)- assisted Cu(OAc)2 catalytic system for aerobic oxidation reaction of HMF to DFF in liquid sunlight methanol solvent was developed. The effects of parameters such as metal species, catalyst amount, solvent species, base structure, and reaction temperature were systematically investigated. The evolution of product distribution in the reaction solution at various times was monitored and analyzed using 1H-NMR spectroscopy. FT-IR and ESI-MS characterizations were employed to integrate experimental findings and elucidate the reaction mechanism. The highest DFF yield of 96 % and complete conversion of HMF were obtained. Furthermore, a total DFF yield of 68.6 % was achieved from fructose using a two-steps method, demonstrating the potential for scalable production. The establishment of this catalytic system presents a novel approach for the selective preparation of DFF from sustainable feedstock.

Computational Exploration of the Impact of Low‐Spin and High‐Spin Ground State on the Chelating Ability of Dimethylglyoxime Ligand on Dihalo Transition Metal: A QTAIM, EDA, and CDA Analysis

ABSTRACTWe have explored the chelation of dimethylglyoxime ligand to divalent (ndx: x = 6, 7, 8) transition metal (TM) cations in two media (gas phase and water) at the B3LYP//LANL2DZ/6–311+G (d,p) and B3LYP/def2‐TZVP level at lower multiplicity and higher multiplicity states. Majority of the 18 optimized halide (chloride and bromide) complexes prefer square planar configuration. The correlations discerned between the experimental structural data and their estimated counterparts demonstrate a good credibility for complexes at lower multiplicity state. The basis set superposition errors (BSSEs) estimated is very small which reflects the fact that the choice of different basis sets (B3LYP//LANL2DZ/6–311+G (d,p)) introduces a slight bias in the calculation of energies. The ADMP (atom‐centered density matrix propagation) simulations in water on chloride complexes indicate the irreversible nature of these M—N dissociation in trajectory simulation process. This fact explains our exclusive focus on the examination of the [glyoxime ligand]…[MX2] interactions. In addition, the solvation of (3d and 4d) transition metal chloride complexes causes a sensitive augmentation of the metal ion affinity (MIA) with an average of 0.29 and 0.24 kcal/mol. In both multiplicity states, the topological parameters have illustrated that the M—N and M—X bonds are typical metal–ligand in both media. The average ΔEorb/ΔEsteric ratio equal to 0.45 and 0.11 in gas phase and water, respectively, reveals the predominance of the contributions from non‐covalent bonding interactions (NCI) compared to those of covalent bonding. But, the maximal value equal to 6.760 is obtained for bromide rhodium complex in water. NBO analysis in both media highlights the fact that a more pronounced ionic character is observed for the majority of the chloride complexes at both spin multiplicity states because of their higher retained charges on the metal atom. For [dimethylglyoxime]…[MX2] interaction (X = Cl and Br), the charge decomposition analysis demonstrates that the lowest value of the d/b ratio is found for the chloride platinum complex at lower multiplicity state in water. This is a proof of its strong relativistic effects.

Tridentate N-donor Schiff base metal Complexes: Synthesis, Characterization, computational Studies, and assessment of biomedical applications in cancer Therapy, Helicobacter pylori Eradication, and COVID-19 treatment

A unique Schiff base ligand (BCA), 4-(2-((1E,2E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazinyl)quinazoline, was synthesized and complexed with Mn [II], Co [II], Cu [II, and Cd [II] ions, with 1,10-Phenanthroline (PHN) as an auxiliary ligand. The unique Schiff base ligand BCA and its metal complexes were characterized using multiple analytical techniques, including elemental analysis, UV–visible spectroscopy, FT-IR, mass spectrometry, and conductometric measurements. These methods provided detailed insights into the compounds’ structural and electronic properties. Density Functional Theory (DFT) computations complemented the experimental data, elucidating electronic configuration stability, HOMO-LUMO energy gaps, chemical hardness, and dipole moments. The computational results confirmed the distorted octahedral structure of the complexes. Antimicrobial testing against various bacterial and fungal strains revealed that the Cd (II) complex exhibited the highest activity, with inhibition zones ranging from 19.7 ± 0.6 mm to 35.0 ± 1.0 mm, surpassing the activity of standard antibiotics in some cases. Notably, the compounds displayed significant efficacy against Helicobacter pylori, with the Cd (II) complex showing an inhibition zone of 32.67 ± 0.58 mm and a minimum inhibitory concentration (MIC) of 7.8 μg/ml. Anticancer properties were evaluated against MCF-7 (Breast carcinoma) cells, with the [(BCA)(PHN)Cd(H2O)].2Cl·2H2O complex demonstrating superior activity (IC50 = 29.97 μg/ml) compared to the free ligand (IC50 = 183.96 μg/ml) and other metal complexes. Notably, the Cd(II) complex showed reduced cytotoxicity towards normal VERO cells, suggesting potential selectivity for cancer cells. Molecular docking simulations evaluated the complexes’ binding interactions with protein targets associated with Helicobacter pylori, MCF cancer cells, and the COVID-19 virus. The main objective of this research was to design and synthesize a unique Schiff base ligand and its new corresponding Ternary metal complexes and then investigate their potential medical applications. Specifically, the study aimed to evaluate the compounds’ effectiveness as antibiotics, antitumor agents, and possible treatments for COVID-19.