Figure 6.

Optimize structure, CPK model, of AP-ΨdC derivatives-CG complex using Gaussian09 B3LYP/6–31G* in vacuo. The neighboring base triplets were optimized using HyperChem under the Amber force field. Parts of the triplex structure were depicted in 3′- and 5′-view of the TFOs. The front base triplet is shown in green color. (A) ^3MeAP-ΨdC/CG, (B) ^4MeAP-ΨdC/CG and (C) ^4OMeAP-ΨdC/CG complexes in the sequence of 3′G and 5′ A in the TFO.