Targeting the DNA minor groove with fused ring dicationic compounds: Comparison of in silico screening and a high-resolution crystal structure

The crystal structure of the DNA minor groove biphenyl benzimidazole diamidine ligand DB819 has been determined, bound to the DNA sequence d(CGCGAATTCGCG)2, at a resolution of 1.36 Å. Conditions for reliable in silico docking that reproduce the observed position of the ligand in the minor groove have been determined.

Graphical abstractThe crystal structure of the DNA minor groove phenyl benzimidazole diamidine ligand DB819 has been determined, bound to the DNA sequence d(CGCGAATTCGCG)2. Conditions for reliable in silico docking that reproduce the observed position of the ligand in the minor groove have been determined.Figure optionsDownload full-size imageDownload as PowerPoint slide