A C19Ti Cage vehicle for the drug delivery of purinethol Anticancer: Computational assessments

[Display omitted] •Adsorption of purinethol by a titanium-decorated cage was investigated.•Three bimolecular models of drug@cage were evaluated.•Interactions details were analyzed.•Physical interactions were observed.•The models were proposed for reversible mechanism of drug delivery. A titanium decorated cage vehicle (C19Ti) was examined for the drug delivery of purinethol (P) anticancer through molecular calculations. Formations of drug-cage models were examined and three bimolecular P@Cage complexes were obtained. Based on the features of quantum theories of atoms in molecular (QTAIM) and adsorption energies, the complex models were stabilized by assistance of physical interactions making them suitable for participating in reversible mechanisms. Moreover, the evaluated features of electronic molecular orbitals indicated possibility of diagnosis of formations of complexes and the relaxed configurations of P towards the Ti-decorated region of Cage. Based on all obtained features, the investigated models of P@Cage were seen suitable for working in both of drug carriers and detectors roles for the purposes of achieving targeted drug delivery purposes.