Predictability of designing specific binding interactions for DNA minor groove ligands from NMR spectroscopy and molecular modeling: a copper(II)-activated DNA cleaver based on Hoechst 33258

Copper(II) ions can activate the 3,4,5-trihydroxyphenyl analog of the DNA minor groove ligand Hoechst 33258 at low concentration to cleave DNA effectively. The 3,4-catecholic analog of Hoechst 33258 is unable to cleave DNA in the presence of copper(II) ions. These are determined by NMR spectroscopy in combination with molecular dynamics. The distance restraints obtained from NMR spectroscopy are used in the molecular modeling.