Molecular modeling on the recognition of wobble DNA including G:T mismatched pairs by two structures of chiral metal complex Δ,Λ-[Ru(phen)2hpip]2+

In this work, the recognition of DNA including G:T mismatched pairs by the two different structures of [Ru(phen)(2)hpip](2+) was firstly studied with molecular modeling respectively. The results revealed that all of the four chiral isomers of the two structures could recognize the mismatched DNA from the minor groove orientation especially and the interaction was enantioselective and sitespecific. The two left isomers were more preferential than the right ones. Especially, the structure II which had much lower energy after interacting with DNA was the advantaged structure. Detailed energy analysis indicated that the steric interaction in the process of the complex inserting base stack determined the recognition results and the electrostatic interaction made an effect to some extent.