Synthesis, characterization, DFT calculations and biological activity of new Schiff base complexes

Alkhatib, Fatmah M.; Alsulami, Hajar Mubashir

doi:10.1016/j.heliyon.2023.e18988

Cited by 8 publications

(4 citation statements)

References 79 publications

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“…[3][4][5][6] Thiazoles, with N-and S-atoms in 1 and 3 positions, are important heterocyclic compounds due to their biological properties especially after the coordination of S-and N-chelating ligands to various metal ions. [7][8][9][10][11][12] They are used as biological building blocks and in medicinal chemistry for anti-tumor, anti-microbial, and antioxidant purposes 9,13,14 due to their interaction with metal ions. 9,15,16 Metal-drug adducts with therapeutic efficacy are crucial in chemistry and biology.…”

Section: Introductionmentioning

confidence: 99%

Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O₂N₂ ligand

Rizk,

Magar,

Fahim

et al. 2024

Applied Organom Chemis

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Novel metal complexes were synthesized by mixing N1,N3‐bis(4‐phenylthiazol‐2‐yl)malonamide with Cr (III), Fe (III), Cu (II), and Zn (II) nitrates in a 1:2 (L: metal) ratio. Through the use of several analytical and spectral methods, the structures of all compounds were determined. It was determined that the novel ligand functions through O2N2 sites as a neutral tetradentate. The thermal stability and the thermodynamic parameters were evaluated using thermal gravimetric analysis and the Coats‐Redfern equations. Powder X‐ray diffraction investigation revealed the type of unit cell and the degree of crystallinity. The complexes were further tested for their antibacterial efficacy, with molecular simulation using several proteins demonstrating the strongest action against a range of pathogens. Optimization for all compounds were made through the basis set DFT/B3LYP/LANL2DZ to find the theoretical stability, FMO orbitals, energy gaps, molecular electrostatic potentials (MEPs), and evaluate physical parameter. Here, the electrochemical properties of the metal complexes were investigated using cyclic voltammetry and electrochemical impedance spectroscopy methods. Additionally, [Cr2(L)(NO3)4(H2O)4](NO3)2 complex has been authorized that has high electrocatalytic characteristics, making it attractive for use in supercapacitor applications.

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Section: Introductionmentioning

confidence: 99%

Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O₂N₂ ligand

Rizk,

Magar,

Fahim

et al. 2024

Applied Organom Chemis

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“…Abbas et al (2023) introduced a new ligand called DNP and its chelates, showing promising antibacterial activity against Gram-positive and Gram-negative bacteria. 7 Alkhatib and Alsulami (2023) synthesized a Schiff base ligand known as HL. 7 They complexed it with cobalt (II), nickel (II), and copper (II) acetate, finding that the Ni (II) complex displayed significant inhibition of WISH cell growth, indicating its potential as an effective anticancer agent.…”

Section: Introductionmentioning

confidence: 99%

“…7 Alkhatib and Alsulami (2023) synthesized a Schiff base ligand known as HL. 7 They complexed it with cobalt (II), nickel (II), and copper (II) acetate, finding that the Ni (II) complex displayed significant inhibition of WISH cell growth, indicating its potential as an effective anticancer agent. Both studies employed computational methods to complement their experimental findings.…”

Section: Introductionmentioning

confidence: 99%

“…Overall, metal complexes contribute to addressing pressing issues related to antibiotic resistance and the need for more effective anticancer agents. 7,8 Metalbased complexes of Ru (II/III) have attracted great attention as alternative anticancer agents because of their unique interactions with nucleic acids such as DNA. 9 One of these complexes is sodium trans-[tetrachloridobis (1H-indazole)ruthenate (III)], (NKP-1339) which is a sodium salt analog of KP1019.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, characterization, molecular docking, and cytotoxicity study of ruthenium (II/III) polypyridyl complexes

Julius,

Mapolelo,

Demissie

et al. 2023

Applied Organom Chemis

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A new polypyridyl ligand 4‐(4‐nitrophenoxy)‐N,N‐bis (pyridin‐2‐ylmethyl)aniline (L1) and its three ruthenium (II/III) complexes, [Ru (Cl)3L1] (C1), [Ru(L1)2]Cl (C2), and [RuCl (dpa)L1] (C3) where dpa = 2,2‐dipyridylamine, have been successfully synthesized and characterized using Fourier‐transform infrared spectroscopy (FTIR), elemental analysis, proton nuclear magnetic resonance (1H NMR), high‐resolution electrospray ionization mass spectrometry (HR‐ESI‐MS), thermal analysis (thermogravimetric analysis [TGA] and differential scanning calorimetry [DSC]), UV/Vis absorption, and magnetic susceptibility. The structures of the ligand and the complexes were optimized, and the structural characteristics were determined by density functional theory (DFT) using the B3LYP‐GD3/6‐311G++(d,p) method. Optimized FTIR vibrational frequencies and 1H NMR chemical shifts agreed well with the corresponding experimental FTIR and 1H NMR data. In vitro cytotoxicity of the ligand and the complexes were evaluated against the MCF‐7 breast cancer cell line. Ligand L1 was the most potent with an IC50 of 38.45 μM, followed by C2 with an IC50 of 45.23 μM. However, the ligand and the complexes showed low antiproliferative activity compared to cisplatin, which had an IC50 of 9.67 μM. To predict the reactivity trend of L1 and the complexes, frontier molecular orbital (FMO) analysis was performed. The FMO energy gap (Eg = ELUMO − EHOMO) for C2 was found to be 1.675 eV, which was the lowest among all the complexes or L1. In addition, molecular docking studies were carried out so as to predict the binding capacity of L1 and the complexes to estrogen receptor alpha (ER‐α). The results showed that C2 has the most negative binding energy score (−9.63 kcal/mol), which indicates more stable adducts with the key amino acid residues at the active sites of ER‐α. Furthermore, C2 displayed the lowest inhibition constant (Ki) of 0.09 μM compared to all the complexes or L1. These results are very promising and show that the novel complex C2 may help in the development of anticancer drugs.

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Recent developments in the biological activities of 3d-metal complexes with salicylaldehyde-based N, O-donor Schiff base ligands

Kumar,

Singh,

Singh

et al. 2024

Coordination Chemistry Reviews

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Synthesis, characterization, DFT calculations and biological activity of new Schiff base complexes

Cited by 8 publications

References 79 publications

Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O₂N₂ ligand

Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O₂N₂ ligand

Synthesis, characterization, molecular docking, and cytotoxicity study of ruthenium (II/III) polypyridyl complexes

Recent developments in the biological activities of 3d-metal complexes with salicylaldehyde-based N, O-donor Schiff base ligands

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Synthesis, characterization, DFT calculations and biological activity of new Schiff base complexes

Cited by 8 publications

References 79 publications

Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O2N2 ligand

Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O2N2 ligand

Synthesis, characterization, molecular docking, and cytotoxicity study of ruthenium (II/III) polypyridyl complexes

Recent developments in the biological activities of 3d-metal complexes with salicylaldehyde-based N, O-donor Schiff base ligands

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Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O₂N₂ ligand

Electrochemical studies: Biological evaluation of the homometallic‐binuclear complexes of malonate‐derived tetradentate O₂N₂ ligand