The Nitron (Anti-cancer drug) Interaction with Carbon Nanotubes (Delivery): The Semi-Empirical Approach

ABSTRACT Modeling of the quantum interaction properties of nitron radicals on the surface walls of the single-walled carbon nanotubes is investigated by PM3 calculations. It is found that the interaction potential of the nitron radical (2) with the tubes results in stable complexes when it reacts with the nitron (2) and metastable conformations with nitron (1). We have studied the effect of the diameter, length, position, and rotation characteristics of the CNT on binding the nitron. Our results suggest that the binding energy is lower as the CNT diameter increases, while as the CNT length increases the binding energy initially increases and then slightly increases.