New indolo- and pyrrolo-pyrimidines of type 1-4 were studied for their ability to form stable complexes with DNA fragments. The calculated free energies of binding were found in the range -8.39 ÷ -16.72· Kcal/mol. The docking studies revealed a common binding mode with the chromophore intercalated between GC base pairs whereas the side chain lies along the minor groove.
Lauria, A., Diana, P., Barraja, P., Montalbano, A., Dattolo, G., Cirrincione, G., & Almerico, A. M. (2004). Docking of indolo- and pyrrolo-pyrimidines to DNA. New DNA-interactive polycycles from amino-indoles/pyrroles and BMMA. Arkivoc, 2004(5), 263–271. https://doi.org/10.1016/b978-0-08-044304-1.50215-x