A copper(II) complex of 6-(pyrazin-2-yl)-1,3,5-triazine-2,4-diamine and L-serinate: synthesis, crystal structure, DNA-binding and molecular docking studies

Abstract

A water-soluble Cu(II) complex, [Cu(pzta)(L-Ser)(ClO4)]·1.5H2O (pzta = 6-(pyrazin-2-yl)-1,3,5-triazine-2,4-diamine; L-Ser = L-serinate), was synthesized and characterized by analytical and spectral techniques. In addition, the molecular structure of the complex was confirmed by single-crystal X-ray diffraction, revealing that the central Cu(II) atom was located in a six-coordinate distorted octahedral geometry. Multi-spectroscopic methods, viscosity measurements and thermal denaturation experiments revealed that the complex binds to DNA with apparent binding constant of 2.93 × 103 M−1 through a groove binding mode. The positive values of ΔH and ΔS obtained from isothermal titration calorimetry experiments indicated that hydrophobic interactions play an important role in the formation of the complex–DNA adduct. Molecular docking studies were carried out to better understand the binding mode of the complex with DNA.