Synthesis, characterization, molecular modeling, and DNA interaction studies of a Cu(II) complex containing drug of chronic hepatitis B: adefovir dipivoxil

A new copper(II) complex [Cu(adefovir)2Cl2], where adefovir = adefovir dipivoxil drug, was synthesized and characterized by using different physicochemical methods. Binding interaction of this complex with calf thymus DNA (ct-DNA) has been investigated by multi-spectroscopic techniques and molecular modeling study. The complex displays significant binding properties of ct-DNA. The results of fluorescence and UV–vis absorption spectroscopy indicated that, this complex interacted with ct-DNA in a groove-binding mode, and the binding constant was 4.3(±0.2)  ×  104 M−1. The fluorimeteric studies showed that the reaction between the complex and ct-DNA is exothermic (ΔH = 73.91 kJ M−1; ΔS = 357.83 J M−1 K−1). Furthermore, the complex induces detectable changes in the CD spectrum of ct-DNA and slightly increases its viscosity which verified the groove-binding mode. The molecular modeling results illustrated that the complex strongly binds to the groove of DNA by relative binding energy of the docked structure −5.74 kcal M−1. All experimental and molecular modeling results showed that the Cu(II) complex binds to DNA by a groove-binding mode.