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- Title
Unprecedented formation of a μ‐oxobridged dimeric copper (II) complex: Evaluation of structural, spectroscopic, and electronic properties by using theoretical studies and investigations biological activity studies of new Schiff bases derived from pyrazolone
- Authors
Parvarinezhad, Sakineh; Salehi, Mehdi; Kubicki, Maciej; Khaleghian, Ali
- Abstract
Novel Schiff base Cu (II) complex was synthesized in the present work through condensation of salicylaldehyde with 4‐aminoantipyrine derivative and characterized by spectral and analytical techniques. Crystal structure of the Cu (II) complex was determined by single‐crystal X‐ray diffraction technique. The structure of the complex is quite unexpected and unprecedented. The observation can be due to the in situ oxidation of the methyl groups of the 4‐aminoantipyrine of the Schiff base ligand to CH2OH. Cu2L2 is a two‐centered Ci‐symmetry complex that is bridged by two oxygen atoms from two ligand molecules, with four‐coordinated Cu (II) ion's in a very regular square‐planar fashion. The electrochemical properties of complex in DMSO displayed the electronic effects on the groups on redox potential. Various computational studies such as DFT (density functional theory), MEPs (molecular electrostatic potential), and HS (Hirshfeld surface analysis) were performed to understand the properties of different interactions of the compounds. The DFT computations, geometry optimization of the ligand, and Cu (II) complex (1) were optimized using the B3LYP method with (6‐311G) basis set. Also, HS analysis is used for decoding intermolecular interactions in the crystal system and contribution of component units for the construction of the 3D architecture. Anticancer effects of the ligand and complex in MTT assay against cancer cell lines SW480 were studied. The antioxidant activity results show that the ligand and complex have antioxidant and anticancer activity. Molecular docking study was also carried out for the complex to find its binding affinity to protein B‐cell lymphorna (BCL‐2, PDB ID: 4LXD). Highlights: Synthesis and characterization of Schiff base derived an unprecedented dimeric copper (II) complex.Characterized molecular structure of Cu (II) complex was determined by single X‐ray diffraction studies.Ligand and Cu (II) complex showed significant anticancer activities against SW480 cell lines by the MTT assay.Intermolecular interactions were studied by Hirshfeld surface analyses.Theoretical studies were performed using the density functional theory calculations (DFT) software.Docking calculations of these complexes were performed to explore their binding affinity with protein (ID: 4LXD).
- Subjects
SCHIFF bases; MOLECULAR structure; PYRAZOLONES; ANTINEOPLASTIC agents; DENSITY functional theory; MOLECULAR docking
- Publication
Applied Organometallic Chemistry, 2021, Vol 35, Issue 12, p1
- ISSN
0268-2605
- Publication type
Article
- DOI
10.1002/aoc.6443