Dft studies and molecular dynamics of the molecular and electronic structure of cu (Ii) and zn (ii) complexes with the symmetric ligand (z)-2-((3,5-dimethyl-2h-pyrrol-2-yl) methylene)-3,5-dimethyl-2h-pyrrole

The binding patterns of the metal cations Cu²⁺ and Zn²⁺ with the symmetric ligands (Z)-2-((3,5-dimethyl-2H-pyrrol-2-yl) methylene)-3,5-dimethyl-2H-pyrrole (L₁ ) and (Z)-2-(1-(3,5-dimethyl-2H-pyrrol-2-yl)ethylidene)-3,5-dimethyl-2H-pyrrole (L₂ ), have been investigated at B3LYP and MM2 level of theories in the gas phase and a solution respectively. Natural bond orbital (NBO) analysis has been applied to explore the character of metal-ligand coordination. The stability of the most favorable binding motifs of the metal ions has also been investigated by the molecular dynamics (MD) simulation. Finally, the inhibition activity of the complexes (L₁ Cu²⁺ ), (L₂Cu²⁺ ), (L₁Zn²⁺ ), and (L₂Zn²⁺ ) against the DNA dependent protein kinase also have been investigated by molecular docking studies.