Interaction of nucleic acid bases and Watson–Crick base pairs with fullerene: Computational study

A first-principle investigation using the recently developed M05-2X density functional and the 6-311++G(d, p) basis set was performed to understand the nature of interaction between C60 and nucleic acid bases and the Watson–Crick base pairs. It was found that C60 forms stacking complexes with nucleic acid bases and base pairs. It was revealed that the strength of interaction of nucleic acid bases with C60 follows the order: G > C > A > T > U, while the GC base pair forms stronger complex than the AT base pair with C60.