Novel metal complexes of N¹,N²-bis(4-phenylthiazol-2-yl)phthalamide: Synthesis, spectroscopic, thermal and kinetic investigations, molecular modeling, computational calculations, anti-breast cancer studies

Abstract

N1,N2-bis(4-phenylthiazol-2-yl)phthalamide L was treated with the nitrate salts of Cr(III), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Ag(I) for the synthesize of the novel metal coordination compounds. The structures of the novelty produced compounds were recognized using elemental analysis, IR, UV-visible, mass spectra, ESR, 1H NMR and XRD, in addition to TGA and magnetic and molar conductance evaluation. The ligand acts as a neutral tetradentate through O2N2 sites from the carbonyl oxygen and thiazole nitrogen. TGA investigation helped in determining the thermal stability of all coordination compounds, while thermodynamic and the kinetic parameters were computed using Coats-Redfern method. XRD investigations were used to determine the degree of crystallinity and the unit cell of all coordination compounds. In vitro, the metal complexes were tested as anti-breast human cell lines (MCF-7). According to IC50 results, Zn(II) complex is a strong antitumor agent, while Cu(II) and Ag(I) complexes are moderate antitumor agents, and Ni(II) complex is the weakest. According to the estimated S.I. values, only the Cu(II) complex is the safe drug during in vivo treatment. All produced compounds were examined for antimicrobial activity. Furthermore, optimization for all novel metal complexes was performed using a DFT/ B3LYP/LANL2DZ basis set to theoretically test the stability of these complexes and discover FMO orbitals, energy gap, MEP, and physical parameters computation.