Synthesis,characterization, molecular modeling,and DNA interaction studies of a Cu(II) complex containing drug of chronic hepatitis B: adefovir dipivoxil |
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Abstract: | 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. |
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Keywords: | Copper(II) complex Groove binder Adefovir dipivoxil DNA interaction |
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