Carbon nanohorns (CNH) have been considered potential
anticancer
drug carriers, such as the cisplatin drug (cddp), due to their low
toxicity, high purity, drug-loading capacity, and biodegradation routes.
However, when it comes to nanomedicine applications, chemical functionalization
is an essential step in order to overcome undesirable properties of
these nanomaterials, such as the high hydrophobicity, low reactivity,
and low dispersibility in polar solvents. In this context, the present
study involved the modeling of new CNH topologies based on chemical
oxidation and reduction mechanisms and the investigation of the influence
of these modified structures on the dynamics and stability of inclusion
complexes with cddp. The results indicated that these functionalization
strategies lead to the opening of nanowindows on the CNH surfaces,
which would constitute the main route for drug release, as reported
by experimentalists. Also, our results showed that the insertion of
polar functional groups on the oxidized CNH (CNHox-N) contributed
to an improvement of the cddp@CNHox-N biocompatibility due to the
greater number of hydrogen bonds formed with the solvent. Despite
the favorable formation of all complexes, the binding free energies
pointed out that the oxidation process made the cddp@CNHox-N complexes
slightly less stable than the ones with pristine and reduced CNH.
Besides, the results suggest the possibility to tune the complex stability
by controlling the oxidation degree, which could be explored by the
experimentalists in order to design controlled drug delivery systems
based on CNH nanocarriers.