Abstract
The impact of decorating Ti on the dacarbazine (DZ) drug delivery performance of an AlP nano-sheet (AlP-NS) was investigated by performing density functional theory (DFT) calculations. It was found that the pristine AlP-NS was not a good choice for this drug delivery. Decoration of Ti into the surface of AlP-NS increased the adsorption energy of DZ from −6.3 to −31.6 kcal/mol. Based on our calculations, the Ti atom was a suitable surface for the adsorption of DZ. Finally, there was an improvement in the adsorption performance and capacity of DZ after the decoration of Ti, which made the nano-sheet more favorable for this drug delivery. The reaction of DZ with the Ti@AlP-NS changed from covalent bonding in the natural environment to hydrogen bonding in the acidic environment of cancer cells, which led to the separation of DZ from the surface of Ti@AlP-NS.
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