Studies of the interaction between sheared DNA and Λ- or Δ-[Ru(phen)_2dppz]~(n+) by molecular modeling

摘要

We investigated the mechanism of the recognition of sheared DNA d(CCGAATGAGG)_2 by Λ- or Δ-[Ru(phen)_2dppz]~(n+) by calculating and comparing the potential energy of the assembly in the interaction process. Based on molecular modeling, the limitation of the resolution of experimental techniques was avoided and then the detailed interaction was analyzed at atomic level. As a result, we found some new evidence that the recognition is site-specific and enantioselective and preferably occurs in minor groove. Moreover, calculation data indicate that the interaction is not dominated by the steric interference as proposed by other groups but by the electrostatic distribution. Finally, we studied the change of DNA structure after interaction.