DNA binding and molecular docking studies of a new Cu(II) complex of isoxsuprine drug

Abstract

A new Cu(II) complex of isoxsuprine, [Cu(ISX)Cl2], was synthesized and characterized by CHN elemental analysis, conductance and voltammetry measurements, and FT-IR and UV–Vis spectroscopies. Interaction of above complex with calf thymus DNA (ct-DNA) was investigated by UV–Vis titration, fluorescence quenching and competitive binding, circular dichroism (CD), differential pulse voltammetry (DPV), dynamic viscosity, salt effect and docking simulation studies. The estimated binding constant (Kb) for the DNA-Cu(II) complex was about 5.5 × 104 M−1 at 298 K. Furthermore, the CD spectrum of ct-DNA indicated the significant changes upon the addition of Cu(II) complex. Also, the competitive studies of Cu(II) complex with Hoechst 33258 (HO) and Methylene blue (MB) as groove and intercalator probes, respectively, showed that Cu(II) complex is able to release only MB from DNA helix. Viscosity measurements supported our above observation. Moreover, voltammetric studies indicated that the Cu(II) complex strongly binds to ct-DNA. Molecular docking simulation confirmed the above results.