Theoretical study on the factors that affect the structure and stability of the adduct of a new platinum anticancer drug with a duplex DNA

The factors that affect the structures and stability of the adducts of cis-amminedichloro(2-methylpyridine)platinum(II) with a duplex DNA were probed into by the mixed quantum chemistry and molecular mechanics (QM/MM), molecular dynamics (MD) and molecular mechanics (MM) methods. It shows that the coordinate bonds between Pt and N7G, the hydrogen bond between the amine and O6G, the weak interactions between drug molecule and DNA and the positive electron charge center position of the drug molecule in the adduct affect the stability and the steric selection of the adduct greatly. And in return the structure of the adduct determine the comparatively strengths of the coordinate bonds in the adduct.