Calix[n]arene-based drug carriers: A DFT study of their electronic interactions with a chemotherapeutic agent used against leukemia

- Calix[n]arenes were found suitable macrocyclic hosts for GTP.
- Hydrogen bonding and dispersion forces from π-π overlap stabilize these complexes.
- Large hosts wrap themselves around GTP maximizing their interaction.
- Calix[n]arene sulfonic acid (n = 6, 8) are the most promising carriers.
- Highly coordinating substituents yield the most stable complexes.