Schiff Base Complexes Research Articles

Detection of volatile primary aliphatic amines: Highly selective and sensitive vapoluminescent sensing of n-butylamine

Detection of volatile amines is of great interest for environmental and industrial monitoring for the protection of human health from exposure to toxic substances. This contribution describes the vapochromic and vapoluminescent properties of a Lewis acidic Zn(salen)-type Schiff-base complex and its application as a chemosensor for detection of n-butylamine (BA) vapors. Annealed films of the complex were initially involved for vapochromic and vapoluminescence screening experiments to evaluate their response towards compounds representative of each of the different chemical classes of volatile organic compounds (VOCs). Then, a cost-effective, disposable paper-based vapoluminescent sensor, characterized by high optical uniformity and repeatability, was developed for the selective and sensitive direct in-situ detection of BA vapors. Under static exposure conditions, the sensor allows a sensitive vapoluminescent detection of BA, with a LOD down to 2.0 ppm, below the permissible exposure limit of 5 ppm established by OSHA for BA, and a linear dynamic range up to 50 ppm. The sensor response is not affected by the exposure temperature, only a different exposure time is required as the temperature varies, while average relative humidity levels lead to almost negligible changes in the sensor response. The sensor is highly selective for BA with respect to ammonia and the different chemical classes of VOCs, including relevant primary aliphatic amines, with the exception of propylamine and sec-butylamine, especially at low concentrations (tens of ppm). Selectivity for BA is also demonstrated by competitive experiments in the presence of a 10-fold ppm amount of all representative VOCs of each class as potential interferents.

Synthesis, Characterization, and Multifaceted Applications of Co(II) and Cu(II) Hydrazono Schiff Base Complexes: Integrating DFT, Molecular Docking, Biomedical Studies, and Nanotechnology-Enhanced Cadmium Detection Using Hydrazono Copper Complex-Base

Synthesis, Characterization, and Multifaceted Applications of Co(II) and Cu(II) Hydrazono Schiff Base Complexes: Integrating DFT, Molecular Docking, Biomedical Studies, and Nanotechnology-Enhanced Cadmium Detection Using Hydrazono Copper Complex-Base

Targeted synthesis, structural elucidation, density functional theory, and molecular docking studies of transition metal(II)/(III) complexes of levofloxacin‐based Schiff base for promising their antioxidant and antibacterial applications

Levofloxacin and 4‐aminoantipyrine undergo a condensation process to synthesize a novel Schiff base ligand (L). Metal complexes containing Co(II), Cu(II), Cd(II), Mn(II), Zn(II), Cr(III), Ni(II), and Fe(III) metal ions are prepared using this Schiff base ligand. The new ligand and its complexes are characterized by elemental analyses, Fourier transform infrared, mass spectrometry, ultraviolet–visible, magnetic moment, 1H‐NMR, molar conductivity, and powder X‐ray diffraction, and further thermogravimetric analysis (TG, DTA) verifies their thermal stability. The metal to ligand ratio is 1:1, according to the analytical results. Spectroscopic methods reveal that metal complexes are expected to have an octahedral geometry and demonstrate a neutral tridentate ligand behavior. It also becomes apparent from the molar conductivity values that all metal complexes are electrolytic in nature except zinc(II) and cadmium(II) complexes which are non‐electrolytes. Moreover, the bioactivity of the compounds are investigated. The antibacterial activity is investigated in relation to various Gram‐positive and Gram‐negative bacteria. The results give good indication for higher activity of the prepared compounds than the standard antibiotic drug. Also, the antioxidant activity of the newly prepared ligand and its complexes has been investigated via 2,2‐diphenyl‐1‐picrylhydrazyle (DPPH) free radical scavenging assay. The findings show that Schiff base complexes exhibit good antioxidant activity. Finally, theoretical density functional theory using density functional theory/B3LYP method and molecular docking studies with two receptors of 3T88 and 3Q8U are calculated for the investigated compounds.

Anchoring of Cu(II) Schiff Base Complex to the Surface of Graphene Oxide: Access to an Efficient Catalyst for Application in Water Remediation

Anchoring of Cu(II) Schiff Base Complex to the Surface of Graphene Oxide: Access to an Efficient Catalyst for Application in Water Remediation

DNA cleaver with improved phosphatase and cytotoxic activity of a series of N2O‐based zinc(II) complexes

Three new Zn(II) Schiff base complexes, [ZnLCl2] (1), [ZnLBr2] (2) and [ZnL(SCN)2] (3), have been synthesized by adding Zn(II) salts of chloride and bromide to a compartmental ligand with NNO donor prepared through the simple condensation of pyridine‐2‐carboxaldehyde and a substituted aniline. The complexes have been identified using standard physicochemical methods, and their solid‐state structures have been determined through single‐crystal X‐ray analysis. The phosphatase‐like activity of all three complexes has been investigated using 4‐NPP as the model substrate in a DMSO/water medium. Complex 1 exhibits the highest level of phosphatase activity. The reactivity trend shows that complex 1 > complex 2 > complex 3. A plausible mechanism and the causes underlying the activity trend have been explored through DFT study, ESI‐mass spectra and 31P experiments. Complex 1 shows promising potential for use in gene‐targeted therapeutics due to its remarkable performance in DNA digestion. The excellent DNA cleavage result of complex 1 has led to the investigation of its molecular docking interaction with the liver cancer 2 receptor to study its anti‐liver cancer activity. Furthermore, in vitro anticancer activity of complex 1 also shows excellent antiproliferative activity against hepatocellular carcinoma.

Novel Pd(II) complex of Schiff base encapsulated on ferrite–titania core [Pd@SB/Fe3O4–TiO2]: a recyclable nanocatalyst for Suzuki coupling and hydrogenation of aromatic nitro compounds

Novel Pd(II) complex of Schiff base encapsulated on ferrite–titania core [Pd@SB/Fe3O4–TiO2]: a recyclable nanocatalyst for Suzuki coupling and hydrogenation of aromatic nitro compounds

Two symmetric Schiff base complexes: Inhibition of cell proliferation, inducing apoptosis and suppressing migration

Two complexes [Cu4L4] (1) and [Zn2Cl4L]·2[N(CH2CH3)4] (2) are synthesized and characterized with UV–Vis, IR, PXRD and TGA using a symmetrical flexible Schiff base ligand 2,2′-(1,4-phenlenebis(nitrilomethylylidene)-bis(6- methoxyphenol) (H2L). Crystallographic analysis reveals that complex 1 is a mirror symmetric single molecule with a rhombic crossing structure linked by four Cu(II) ions and four ligands encircling each other. Complex 2 is a centrosymmetric single molecule with one ligand connecting two zinc chloride salts to form an anion framework with two tetraethylammonium cations to balance charge. Antiproliferative activity of both complexes against four cancer cells and two normal cells was investigated, and the results show that complex 2 had the strongest inhibitory effect on A549 cells with IC50 value much lower than cisplatin and lower toxicity to two normal cells. Mechanistic studies showed that complex 2 could induce apoptosis of A549 cells, and inhibit cell invasion and migration of SMMC-7721 cells and A549 cells at a low concentration effectively. This work could provide a basis for developing novel metal-based anticancer agents.

Recent development of luminescent chemosensors for the recognition of nitroexplosives based on zinc(II) Schiff base complexes

In this review, we briefly summarize the key aspects of the synthetic strategies for zinc(II) Schiff base complexes, focusing on their photophysical properties such as the origin of luminescence, intensity, lifetime, and quantum yield. Additionally, we discuss the advantages of using luminescent zinc(II) complex-based sensors, the factors underlying their effectiveness as chemosensors for explosive detection, their mechanisms of action, and future outlooks and concerns. Most of the zinc(II) Schiff base complexes reported to date function as turn-off luminescent chemosensors for nitroexplosives. Some zinc(II) complexes discussed in this review demonstrate very high selectivity and sensitivity, with limits of detection (LOD) in the ppb or nM range for picric acid. Additionally, certain zinc(II) complexes can detect picric acid in the solid state through a visible color change observable to the naked eye under ambient light.

A heterogeneous catalyst for oxidation of sulfides using a Mn(II) unsymmetrical Schiff base complex immobilized on MCM-41

An unsymmetrical Mn(II) Schiff base complex was attached to MCM-41. The synthesized catalyst was characterized by powder X-ray diffraction (XRD), nitrogen adsorption/desorption isotherms, inductivity coupled plasma (ICP), Fourier Transform infrared spectroscopy (FT-IR), transmission electron microscopy (TEM) and scanning electron microscopy (SEM). The immobilized Schiff base complex was an efficient catalyst for oxidation of sulfides with hydrogen peroxide. In addition, this green oxidation system was used to oxidize various sulfides and the results showed that sulfoxides were the major products. Finally, the reuse of the catalyst was also investigated

Comprehensive investigation of a new pyrazole derivative Schiff base complex: Revealing its potent protection against carbon steel corrosion

A new pyrazole derivative from 4-Aminoantipyrine Schiff base complex, which has the potential for corrosion inhibition, have been successfully synthesized (HL). The objective of this research is to enhance the corrosion inhibition activities of the synthesized HL by coordinating it with Cobalt to form complex compound (Co-L) on mild steel. HL and Co-L molecules will be immobilized on the surface of mild steel, creating a protective layer against corrosion-causing species. The synthesized compounds underwent characterization using various techniques, including UV-Visible Spectrophotometer, Fourier Transform Infrared, Nuclear Magnetic Resonance, X-Ray Diffraction, Magnetic Susceptibility Balance, and Elemental Analysis, confirming the success of the synthesis. Corrosion tests were conducted using the Weight Loss method and Potentiodynamic Polarization (PDP). The results indicate that the complex forms of compounds exhibit higher corrosion inhibition efficiency compared to their ligands. In the Weight-Loss method test (in 1.0 M HCl solution), Co-L compounds demonstrated superior performance efficiency at a concentration of 1 ×10−4 M, reaching 92.96 %, while HL showed an efficiency of only 86.89 %. The PDP test revealed that the HL and Co-L exhibited inhibition efficiencies of 87.13 % and 93.97 %, respectively, at a specific concentration. Monte Carlo simulation further supported these findings, indicating that inhibitor molecules are adsorbed on the metal surface, with the energy of adsorption for the Co-L inhibitor surpassing that of HL. This simulation result correlates linearly with experimental observations.

Novel tetraaza macrocyclic Schiff base complexes of bivalent zinc: microwave-assisted green synthesis, spectroscopic characterization, density functional theory calculations, molecular docking studies, in vitro antimicrobial and anticancer activities.

In the present manuscript, novel macrocyclic Schiff base complexes [Zn(N4MacL1)Cl2-Zn(N4MacL3)Cl2] were synthesized by the reaction of ZnCl2 and macrocyclic ligands (N4MacL1-N4MacL3) derived from diketone and diamines under microwave irradiation method and conventional method. The structures of the obtained complexes were identified by various spectrometric methods such as Fourier transformation infra-red (FT-IR), nuclear magnetic resonance (NMR), high-resolution mass spectrometry (HR-MS), powder X-ray diffraction, molar conductivity, and UV-vis. The structures of the synthesized compounds were optimized by using the def2-TZV/J and def2-SVP/J Coulomb fitting basis sets at B3LYP level in density functional theory (DFT) calculations. The macrocyclic Schiff base complexes exhibited higher activities against Gram-positive bacteria (Staphylococcus aureus and Bacillus cereus), Gram-negative bacteria (Escherichia coli and Xanthomonas campestris), and fungal strains (Fusarium oxysporum and Candida albicans) in comparison to macrocyclic Schiff base ligands. Furthermore, the newly synthesized macrocyclic compounds were assessed for their anticancer activity against three cell lines: A549 (human alveolar adenocarcinoma epithelial cell line), HT-29 (human colorectal adenocarcinoma cell line), and MCF-7 (human breast adenocarcinoma cell line) using the MTT assay. The obtained results showed that the macrocyclic complex [Zn(N4MacL3)Cl2] displayed the highest cytotoxic activity (2.23 ± 0.25µM, 6.53 ± 0.28µM, and 7.40 ± 0.45µM for A549, HT-29, and MCF-7 cancer cell lines, respectively). Additionally, molecular docking investigations were conducted to elucidate potential molecular interactions between the synthesized macrocyclic compounds and target proteins. The results revealed a consistent agreement between the docking calculations and the experimental data.

Cellular Effects of Cationic Copper(II) Schiff Base Complexes: Anti-Inflammatory and Antiproliferative Properties.

A series of potassium isothiocyanato-(N-salicylidene-aminoacidato) cuprates (1-5) with the general formula of the monomeric unit K[Cu(sal-aa)(NCS)] ⋅ xH2O (x=0 or 2), containing a Schiff-base ligand (H2sal-aa) derived from natural amino acids such as glycine, DL-α-alanine, DL-valine, DL-phenylalanine and β-alanine, and salicylaldehyde, was screened for in vitro antiradical and major cellular effects against selected cancerous and normal cells. The complexes exhibited strong antioxidant properties against superoxide in vitro and a protective effect on DNA under Fenton-like reaction conditions. Screening of their cellular effects revealed moderate in vitro cytotoxicity against human cancer cell lines (A2780, A2780R and MCF-7), with IC50 values of 25-35 μM, and relatively low toxicity to normal fibroblast MRC-5 cells (with IC50 values>50 μM). Additional experiments performed on A2780 cells revealed that the most potent complex 5 significantly increased the number of A2780 cells arrested in the G2/M phase of the cell cycle and triggered intracellular oxidative stress. The selected flow cytometry experiments (detection of apoptosis/autophagy and activation of caspases 3/7 and depletion of mitochondrial membrane potential) did not reveal the dominant mechanism underlying the cytotoxicity of the complexes but clearly differentiated their molecular effects from those of the reference drug cisplatin. All the complexes exerted anti-inflammatory effects by modulating the levels of the proinflammatory cytokines TNF-α and IL-1β in LPS-activated THP-1 macrophage-like cells. Complex 5 also slightly influenced the activity of the upstream NF-κB transcription factor, while no effect on PPARγ activation was detected.

Pharmacologically important tetraaza macrocyclic Schiff base complexes of Zn(II), Cu(II) and Co(II): Synthesis, characterization, DFT studies, molecular docking and in vitro anti-bacterial and anti-cancer studies

A novel tetraaza macrocyclic Schiff base ligand and its metal complexes [Zn(II), Cu(II), and Co(II)] were successfully synthesized and characterized using various analytical techniques including FT-IR, NMR, ESI-MS, UV-Vis, PXRD, ESR, and TGA. The chemical reactivity and molecular geometry of the compounds were further elucidated through DFT calculations. The synthesized compounds were evaluated for their anti-bacterial activity against both Gram +ve and Gram -ve bacteria. Remarkably, the metal complexes exhibited enhanced anti-bacterial activity compared to the ligand. All compounds displayed moderate antibacterial activity against various strains, with complexes 4a and 4b demonstrating the highest inhibition against Gram +ve bacteria at 0.1 µM concentration. Furthermore, the cytotoxicity of these compounds against a human liver cancer cell line (HepG2) was assessed, revealing substantial anti-proliferative activity. Notably, the Zn(II) complex demonstrated an IC50 value comparable to the standard drug Doxorubicin. Importantly, the ligand and Zn(II) and Co(II) complexes exhibited minimal (< 5%) hemolysis at their IC50 values, suggesting their non-toxic nature. Molecular docking studies were conducted to investigate the binding interactions of the synthesized compounds with the active site of the topoisomerase IIβ enzyme (PDB ID: 4G0V), a crucial target for anti-bacterial and anti-cancer medications. Complex 4a displayed the strongest binding affinity (-8.2 kcal/mol) and the most favourable docked conformation, with multiple hydrogen bonds to the protein's active site. These results suggest its potential for further development as a therapeutic agent.

Evaluation of Salophen-Based Immobilized Copper Nanoparticles Biosynthesized Using Curcuma Longa Extract: Physicochemical Characterization and Biological Study

The treatment of infectious diseases has become more difficult today than in the past, as a result of the increasing resistance of pathogenic bacterial and fungal strains to antibiotics and antifungals. As a solution, it is necessary to design new antimicrobial agents to deal with these strains. Schiff bases and their metallic derivatives, especially silver and copper complexes, have a prominent place in the pharmaceutical industry due to their excellent inhibitory potential against microbial strains. In order to combine these inhibitory effects in a single compound, a novel Cu@Ag-salophen nanocomposite was prepared by immobilizing of biochemical synthesized copper nanoparticles from methanolic extract of Curcuma longa on an Ag(I) salophen Schiff base complex. The physicochemical characterization of prepared nanocomposite was attained by FTIR, UV/Vis, TEM, FESEM, EDAX, ICP-AES, and XRD analyses. All the synthesized compounds, including Schiff base ligand, Ag complex, Cu nanoparticles, and the Cu@Ag-salophen nanocomposite, were assessed for their potential activities on DPPH free radicals and 8 different pathogenic microorganisms. The IC50 values in the range of 4.02–71.49 μg/ml were assessed in DPPH scavinging studies, indicating their potential to be utilized as potent antioxidant agents to treat oxidative stress-related diseases. Among the tested compounds, the Schiff base ligand exhibited excellent antioxidant effects. Regarding the antimicrobial activities, the Schiff base ligand showed a wide spectrum of antimicrobial effects, with MIC, MBC, and MFC values ranging from 256 to 4096 μg/ml. However, the Ag complex alone did not exhibit any inhibitory effect against the tested microbial strains. Interestingly, when the copper nanoparticles were combined with it in the form of the Cu@Ag-salophen nanocomposite, the resulting material was able to prevent the growth of 5 out of 8 tested strains. Synergistic effects were observed with nanocomposite against P. aeruginosa, S. epidermidis, and A. fumigatus strains. These findings suggest that the functionalization of the ligand and the incorporation of additional nanoparticles could further improve the antimicrobial efficacy of the Cu@Ag-salophen nanocomposite, converting it into a more efficient antimicrobial agent.

Spectral, XRD, morphological, DFT, and molecular modeling investigations of newly prepared isatin Schiff base complexes

The new Schiff base ligand was designed from a condensation reaction of isatin with 5‐amino‐2‐hydroxy benzoic acid. Then, the metal complexes were prepared. The structures of the prepared compounds were framed from thermogravimetric analyses (TG–DTG), mass spectrometry, elemental analyses, 1H‐NMR, IR, electronic spectra, UV–vis, and conductivity measurements. Surface and size morphology have been studied by X‐ray powder diffraction and scanning electron microscope (SEM) analysis. The IR spectra suggested that the ligand acted as bidentate coordinated with metal ions through deprotonated carboxylate oxygen atom and oxygen of phenolic group. With the exception of the complexes of Cr (III), Fe (III), and Cd (II), which were non‐electrolytes, the molar conductivities demonstrated the electrolytic behavior of all the rest complexes. The X‐ray diffraction (XRD) analysis patterns for the Schiff base complexes indicated their crystalline nature except the Co (II) complex which had amorphous structure. The ligand and its metal complexes were screened for their antimicrobial activities against two G‐positive, two G‐negative bacteria and against Aspergillus fumigatus and Candida albicans fungi. Additionally, the compounds were evaluated against the MFC‐7 breast cancer cell line for their anticancer activity. The outcomes demonstrated their strong antitumor activity. [Fe(HL)Cl2(H2O)2]0.5H2O complex has the lowest IC50 value = 9 μg mL−1. Molecular modeling studies for the ligand and its Co (II) and Fe (III) complexes were accomplished from density functional theory (DFT) analysis. From molecular docking study, the electrophilic moieties in both complexes displayed good binding interactions with the CDK6, aminoglycoside phosphotransferase, and CYP51 targeted proteins.

Platinum (II) Schiff Base Complexes and their Effects on the Inhibition of Amyloid β1–42 Aggregation

For synthesizing metal–organic molecules with pro‐drug properties to prevent the accumulation of amyloid beta (Aβ1–42), which is a feature of neurodegenerative Alzheimer's disease, two new Schiff bases with imine/amine donors 2‐([3,3‐diphenylalidene]amino)‐N,N‐dimethylethane‐1‐amine and N,N‐dimethyl‐2‐([quinolin‐4‐ylmethylene]amino)ethane‐1‐amine, as well as their novel Pt (II) complexes (I and II), were synthesized and characterized via Fourier transform infrared spectroscopy, 1H‐ and 13C‐nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry, and elemental analyses. The spectroscopic data has shown that the ligands are coordinated to the central atom in a chelating manner.Furthermore, the interaction between these complexes and Aβ1–42 was investigated using the electrochemical methods, square wave voltammetry and pencil graphite electrode, while monitoring the changes in the oxidation signal of the Try residue in Aβ1–42.The ability of the compounds to inhibit Aβ1–42 aggregation was investigated using the human neuroblastoma cell line (SH‐SY5Y). Complex II could actively inhibit the aggregation of Aβ1–42 at a molar ratio of 1.0/1.0, and its Aβ1–42 aggregation kinetics were fluorometrically determined using thioflavin T.These results were supported by scanning electron microscopy and transmission electron microscopy analyses. Moreover, the interaction of complex II with Aβ1–16 was investigated via 1H‐NMR spectroscopy.As a result, it was observed that complex II was effective in inhibiting the aggregation of Aβ1–42 at a molar ratio of 1.0/1.0. This result shows that studies can be conducted on the effects of Schiff base‐Pt complexes as potential pro‐drugs on Alzheimer's disease.

Synthesis and Characterization of New Schiff Base Complex of Cadmium (II) Nanostructure: Assessing its Capability as a Cadmium Sensor with Low Detection Limits Using QCM-Based Sensing Method

Synthesis and Characterization of New Schiff Base Complex of Cadmium (II) Nanostructure: Assessing its Capability as a Cadmium Sensor with Low Detection Limits Using QCM-Based Sensing Method

Synthesis of Cd (II), Fe (III), Cu (II), and Cr (VI) complexes of Schiff bases and their antibacterial activities

Schiff base and the metal derivatives have been utilized in numerous areas of the economy. Synthesis and antibacterial activities of Cd (II), Cr (VI), Cu (II), and Fe (III) complexes of Schiff bases were evaluated in this work. Complexes synthesized were Bis(1-phenyl-3-methyl-4-Phenyl acetyl 5-pyrazolone)Cadmium (II) (Cd(HPMPP)2), Tris(1-phenyl-3-methyl-4-benzoyl-5-pyrazolone)Iron(III)(Fe(HPMBP)3), Bis(1-phenyl-3-methyl-4-phenylacetyl-5-pyrazolone)Copper (II) (Cu(HPMPP)2), Hexakis(1-phenyl-3-methyl-4-palmitoyl-5-pyrazolone)Chromium (VI) (Cr(HPMPP)6), and Tris(1-phenyl-3-methyl-4- palmitoyl-5-pyrazolone)Iron (III) (Fe(HPMPP)3). The physical state, colour, and melting point of these complexes were determined using appropriate analytical techniques. Results showed that all the complexes were crystalline in nature; their colours were variable, while their melting points were sharp. The solubility of these complexes in deionized water, acetone, methanol, and ethanol was also carried out. The outcome revealed that all the metal complexes were insoluble in deionized water, Cr(HPMPP)6 was soluble in acetone, methanol, and ethanol. However, the solubility of other metal complexes in the organic solvents used was variable. The antibacterial activities of these metal complexes at different concentrations were also tested against distilled water, E. coli, S. aureus, B. subtillus, and S. typhi. The results showed that, antimicrobial activity of these complexes against distilled water was negative whereas, the bacterial growth of all the bacteria was inhibited by the complexes though at different rates. The inhibition rate of microorganisms was inversely proportional to the concentration of the complexes. The antibacterial activities of Cd(HPMPP)2 and Cr(HPMPP)6 were outstanding against the growth of all the bacteria. Thus, a proper processing of these complexes might result in excellent antibacterial drugs. However, more studies on the mode of action of these complexes against microorganisms and their toxicity should be done in order to establish their potentials for pharmaceutical applications.

Synthesis, structural investigations, in vitro cytotoxicity, apoptotic activity, cell cycle analysis, and molecular modeling studies of nano‐sized Zn(II) Schiff base complex

A new novel tetradentate ligand, [(1E,1′E)‐N,N′‐(1,2‐phenylene)bis(1‐(5‐(2‐fluorophenyl)furan‐2‐yl)methanimine) (PFPFMI), and its nano‐sized [Zn(PFPFMI)Cl2].3H2O complex were synthesized. The geometry of PFPFMI and its Zn(II) complex was described through CHN analyses, Fourier‐transform infrared spectroscopy (FTIR), UV–visible, X‐ray diffraction (XRD), thermal gravimetric analysis (TGA), and mass spectral data tests. The spectral data of the nano‐sized [Zn(PFPFMI)Cl2].3H2O complex indicates that the PFPFMI ligand functions as a tetradentate (N2O2) coordination through two azomethine nitrogen groups (N) and two furan ring oxygen (O) atoms. Density functional theory (DFT) calculations were performed using the molecular studio software to investigate the optimal geometry of PFPFMI and its [Zn(PFPFMI)Cl2].3H2O complex. The SEM, TEM, XRD, AFM, and energy dispersive X‐ray analysis (EDX) analyses of the studied complex unveil distinct and strong diffraction peaks, indicating its crystalline nature and providing evidence of its nano‐sized particle sizes. Additionally, the inhibition zone diameter was used to assess the in vitro antimicrobial action of PFPFMI and the particular complex against Gram‐positive bacteria Streptococcus pneumonia and Bacillus subtilis, Gram‐negative bacteria Pseudomonas aeruginosa, Salmonella typhi, and Escherichia coli, as well as fungi Aspergillus fumigatus, Geotricum candidum, Syncephalastrum racemosum, and Candida tropicalis. The [Zn(PFPFMI)Cl2].3H2O complex exhibits higher activity than the ligand PFPFMI. In vitro cytotoxicity of the synthesized [Zn(PFPFMI)Cl2].3H2O complex was explored using MCF7 (breast cancer), HCT116 (colon cancer), A549 (lung cancer), HePG‐2 (liver cancer), A375 (melanoma cancer), and normal lung fibroblast (WI38) cell lines. Based on IC50 and selective index (SI) values, it was shown that the complex exhibited higher potency against MCF7 cell lines. Moreover, the Zn(II) complex exhibited the ability to induce DNA damage in MCF7 cells, resulting in dose‐dependent cell apoptosis. Subsequent investigations revealed that complex 2 also induced cell cycle arrest in the G2 and S phases.

Structural and electrochemical properties of a Cu(I) Schiff-base complex: Catalytic application to the synthesis of tetrahydropyrimidine derivatives

Herein, we report the synthesis and spectroanalytical characterization of one-dimensional polymeric Cu(I) complex [Cu(L2Br)I]n, incorporating N,N′-bis(2-bromobenzylidene)ethane-1,2-diamine Schiff base ligand, L2Br. Single crystal X-ray diffraction (SC-XRD) was used to examine the specific organization of atoms in thecomplex. The results showed that the Cu ion was coordinated only throughthe N donor sitesof the Schiff base. The complex’s tetrahedral shape was distorted, as demonstrated by the bond angles around the metal atom. The natural bond orbital and atoms in molecules investigations were also carried out in order to gain greater knowledge of the Cu(I) complex’s intermolecular charge transfer characteristics. The redox nature of the the complex was assessed by the cyclic voltammetry (CV) technique. The Cu(I)/Cu(II) redox arrangement has been observed to exhibit characteristics consistent with a quasi-reversible method. Furthermore, the catalytic activity of the Cu(I) complex was executed in the first-time synthesis of new tetrahydropyrimidine derivatives by treating various aryl nitriles with 2,2-dimethyl-1,3-propanediamine under conventional thermal conditions. A mechanism for the catalytic reaction was suggested and investigated by density functional theory (DFT).