Interaction of procarbazine drug and solvent effects on pristine and embedded-zinc oxide nanotube as a drug delivery vehicle: A DFT investigation

Abstract

Numerous research studies have been carried out on nano-structures regarding their potential applications in drug delivery for treating cancers. Within the current work, the procarbazine (PB) drug delivery ability of a pure ZnO nanotube (PZnO-NT) and X-doped (X = Al, Ge, and In) ZnO-NT is inspected through DFT computations. The results demonstrates that PZnO-NT isn't suitable for the PB drug delivery. We showed that doping the Al, Ge, and In atoms into the ZnO-NT structure changes the adsorption energy (AdE) of PB from −6.9 to −26.4, −28.7, and −31.5 kcal/mol, respectively. Moreover, there is a substantial amount of charge transfer from PB to the doped ZnO-NT based on the natural bond orbital analysis. Using water solvent changes the AdE of the drug on the In-doped ZnO-NT from −31.5 to −29.8 kcal/mol. Hence, based on the computations undertaken within this work, the X-doped ZnO-NT can be utilized as a suitable PB carrier.