A DFT study on the transition metal doped BN and AlN nanocages as a drug delivery vehicle for the cladribine drug

Abstract

Although considerable progress in chemotherapy drugs has been achieved, adverse side effects, the amount of drug release, and bioavailability are challenging problems that affect the treatment. In this work, the key role of transition metal doped-nanocages as a drug delivery vehicle was closely investigated by density functional theory (DFT) method. Bioavailable transition metal doped (M = Zn, Cu, Fe, Ni) BN and AlN nanocages were considered as a nano-vehicle for the cladribine drug. Electronic properties, topological analysis, electrostatic and vdW potential analysis were studied for complexes of drug-nanocages. The cladribine interacted with nanocages through NH2 and OH groups. Metal doping improved drug delivery features of nanocages through improving the polarity of the system. Among the metal-doped BN and AlN nanocages, ZnAl 11N12 showed the most favorable delivery vehicle for the cladribine with suitable adsorption energy −42.87 and −38.06 kcal/mol in gas and water phases, respectively. The analysis of density of states (DOS), H-L analysis, quantum theory of atoms in molecules (QTAIM), non-covalent interaction (NCI), and vdW potential showed that the nature of interactions between drug and nanocages is weak non-covalent which is beneficial for the release of the drug. The TD-DFT calculation showed that the maximum wavelength of complexes red shifted which is safer for tissues. The recovery time of cladribine under the body temperature is about 0.37 s which is beneficial for drug desorption. This detailed molecular level information could provide rational guidance for the design of novel drug vehicle for the cladribine.