Fabricating a Zn-doped nanocone scaffold as a potential carrier for the drug delivery of propylthiouracil

A representative zinc (Zn)-doped nanocone (ZCON) scaffold was fabricated as a potential carrier for the drug delivery of propylthiouracil (PTU) along with density functional theory (DFT) calculations. Interactions of PTU and ZCON substances yielded formations of four bimolecular PTU@ZCON complexes indicated by P1, P2, P3, and P4. S⋯Zn and O⋯Zn interactions were dominant for obtaining the stabilized complexes. Additionally, the models were recognized based on the nature of interactions, in which the role of H⋯C interaction was also important for the formation of complexes. P1 was found as the strongest complex among the models regarding the existence of S⋯Zn and H⋯C interactions. The electronic specifications indicated the distinguishability of complexes from each other and also from the singular state. Additionally, the significant role of ZCON was especially found in P1 by adsorbing the whole molecular orbital patterns to the ZCON scaffold showing a managing role for the whole system. As a result, both of structural and electronic specifications demonstrated benefits of ZCON scaffold for working as a potential carrier in the drug delivery of PTU. Implementing the Zn-doped region in the nanocone was also found as an advantage of such a fabricated scaffold for approaching a desirable result.