Docking of indolo- and pyrrolo-pyrimidines to DNA. New DNA-interactive polycycles from amino-indoles/pyrroles and BMMA

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Abstract

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.

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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

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