Theoretical Semiempirical Study of the Nitrone (Anticancer Drug) Interaction with Fullerene C60 (as Delivery)

Modelling of the quantum interaction properties of nitrone on the fullerene C60 has been investigated by the use of PM3 calculations. It has been found that the interaction potential of the nitrone with the fullerene C60 led to stable complexes when the fullerene reacted with the carbon atom (C-1-centered) and metastable conformations with carbon atom (C-2-centered). We have studied the effect of two rotation characteristics (nitrone and NOCH2 group) on the binding between the fullerene C60 with the nitrone. Our results suggested that the binding energy is lower as the nitrone rotation increases and the NOCH2 group rotation showed more effect. The fullerene C60 may be able to do more linking with molecules of nitrone.