Abstract

Purinethol of (mercaptopurine) (PU) anticancer drug delivery was analyzed by the assistance of metal doped nanocones (MN) using density functional theory (DFT) calculations. MN models including titanium (Ti), chro-mium (Cr), iron (Fe), nickel (Ni), and zinc (Zn) M atoms were involved in interactions with the PU substance to create MN-PU complexes. The models were stabilized and their features were evaluated. Three sites of PU including A, B, and C were considered for participating in interactions with the M doped region of MN models, in which the configuration C with the involvement of nitrogen atoms in interactions was found to be more appropriate than other ones. A type of C...H interaction was found to be assumed as a non-conventional hydrogen bond. Formations of all models of MN-PU complexes were achievable with the highest suitability of TiN-PU model. Besides adsorbing the PU substance, MN models could also play a diagnostic role.