Three novel 2-aminopyrazine Schiff bases derived from salicylaldehyde derivatives and their uranyl complexes were synthesized and characterized by elemental analysis, UV-vis, FTIR, molar conductance, and thermal gravimetric analysis (TGA). The proposed structures were optimized using density functional theory (DFT/B3LYP) and 6–311G ∗(d,p) basis sets. All uranyl complexes are soluble in DMSO and have low molar conductance, which indicates that all the complexes are nonelectrolytes. The DNA binding of those Schiff bases and their uranyl complexes was studied using UV-vis spectroscopy, and screening of their ability to bind to calf thymus DNA (CT-DNA) showed that the complexes interact with CT-DNA through an intercalation mode, for which the Kb values ranged from 1 × 106 to 3.33 × 105 M−1. The anticancer activities of the Schiff base ligands and their uranyl complexes against two ovarian (Ovcar-3) and melanoma cell lines (M14) were investigated, and the results indicated that uranyl complexes exhibit better results than the Schiff base ligands. Molecular docking identified the distance, energy account, type, and position of links contributing to the interactions between these complexes and two different cancer proteins (3W2S and 2OPZ).
In the search for novel anticancer complex, transition metal complexes of Schiff base derived from 2-aminopyrazine and salicylaldehyde were successfully synthesized and characterized based on elemental analyses, spectroscopic and thermal analysis. The IR spectra showed the ligand is a tridentate chelator with O, N and N atoms. donor sites in the Zn(II), Co(II), Ni(II), and Mn(II) complexes. Contrary, it behaved a bidentate chelator in the Cu complex by O and N. Molar ratio data revealed that the ligand to metal ratio was 1:2 for Co(II) Cu(II) and Zn(II) while it was 1:1 for Mn(II) and Ni(II) complexes. The obtained complexes have the formulae [M(L)2] (where M = Co(II) and Zn(II), [M(L)Cl(2H2O)]·H2O (where M = Ni(II) and Mn(II) were octahedral geometry). The computational studies were performed by DFT calculations to compare the optimized geometries with the experimental values. The interaction of these complexes with calf thymus DNA (CT-DNA) was investigated by UV-Vis spectroscopic technique. Molecular docking studies were against three protein cancer to investigate the binding ability of the new compounds. The anticancer activity was studied with different cell lines and the IC50 of the Cu(II) complex for (HOP-62) showed a practical result. The LD50 values of Zn(II) and Co(II) complexes showed that they are non-toxic at doses up to 370 mg/kg.
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