Synthesis, characterization, spectral studies two new transition metal complexes derived from pyrazolone by theoretical studies, and investigate anti‐proliferative activity

Abstract

Metal (II) complexes of Cu (II) (1), and Ni (II) (2) with Schiff base derived from 4‐amino‐antipyrine were synthesized. These complexes were fully characterized by FTIR, and UV–Vis spectroscopies, crystallography, and cyclic voltammetry. Crystal structures of these two complexes were mononuclear. Furthermore, complex Cu (II) (1), of [CuII(H2L1)(NO3)] composition, is 4‐coordinated in a square‐planar environment. Complex Ni (II) (2) is six‐coordinated in an octahedral geometry and can be described as [NiII (H2L2)2]; this crystal structure additionally contains solvent—DMSO molecule. The experimental structural models are interpreted by Hirshfeld surface analysis, density functional theory calculations, Molecular Electrostatic Potential, and the atoms in molecules method. Density functional theory calculations support all experimental results, as well as predict the correct structure of complexes. In addition, the types of interactions in the structure of the complexes were identified by Hirshfeld surface analysis, and molecular electrostatic potential was used to confirm the formation of these interactions, and the results of these studies are consistent. Then the theory of atom in molecule was performed, which predicts the type of interaction of the ligand metal non‐covalently with ionic nature. To determine the mechanism of adsorption of complexes on chitosan, a Monte Carlo adsorption locator was utilized. The adsorption process of complex [CuII (H2L1)NO3]and [NiII(H2L2)2(C2H6SO)] in the aqueous phase on CS was calculated by Monte Carlo adsorption locator. The results showed complex [NiII(H2L2)2(C2H6SO)] had a high binding efficiency on CS compared with complex [CuII (H2L1)NO3]. Moreover, the anticancer effects of ligands and complexes toward MTT assay against SW480 cancer cell lines were investigated. The biological activity results illustrate that the ligands and complexes have anticancer activity. Molecular docking studies were also carried out for both complexes to find their binding affinity with protein B‐cell lymphorna (BCL‐2, PDB ID: 4LXD).