Novel borospherenes as cisplatin anticancer drug delivery systems

Here we report a density functional theory (DFT) study on the endohedral metalloborospherenes Li@X4B32(X = C and Si) as high-performance materials for drug delivery applications. The main objective of the present work is to investigate the interaction of pristine X(4)B(32)and Li@X(4)B(32)nanoclusters with an anticancer drug (cisplatin) by means of the DFT. Our ultraviolet-visible calculations reveal that the electronic spectra of the drug/nanocluster complexes show a blue shift toward lower wavelengths (higher energies). In order to go further and gain insight into the binding features of the studied nanoclusters with cisplatin drug, the FMO analysis was performed. Our results determine the high orbital overlapping between cisplatin and C(4)B(32)cluster. Our calculations also show that the interactions between the drug and C(4)B(32)in the acidic environment become weak; thus, the drug can be released from the carrier. Moreover, the higher values of adsorption energies in the aqueous phase reveal that the considered nanoclusters can increase their solubility and modify their interaction with the drug. Consequently, our results represented that the C(4)B(32)could be used as potential carriers for the delivery of cisplatin drug.