Tverdokhlib N. Energy analysis of the complexation of aromatic intercalators with DNA

In the present work the role of different physical factors in the stability of biological important compounds so as intercalation complexes of typical aromatic ligands with DNА and ?-stacking of aromatic molecules was examined. Reaching of this aim was made pos-sible as a result of successful solution of problem of decomposition of Gibbs free energy on the components from different physical interactions to the full complexation energy. It was shown the electrostatic interactions, H-bonds and net changes in degrees of freedom destabilize complexes, whereas VDW interactions either stabilize or destabilize intercalation complexes. The hydrophobic term dominates over other terms and stabilizes intercalation complexes and ?-stacking.