MOLECULAR MODELING OF LIGAND-DNA INTERCALATION INTERACTIONS

This paper reports the molecular modelling of one type of DNA-ligand i nteraction, namely intercalation, which is characterized by a planar m oiety of the ligand inserting between adjacent DNA base-pairs. A serie s of molecular modelling studies demonstrate that it is possible to co nstruct three-dimensional quantitative structure-activity relationship s, 3D-QSARs, for both anticancer anthracycline and benzothiopyranoinda zole analogues. The reaction specificities of dynemicin-A and benzo[al pha] pyrene-diol-epoxide isomers have also been shown to be consistent with particular molecular interaction mechanisms based upon molecular structure and simulation calculations.