DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene

The application of nanomaterials as drug delivery vehicles for a vast number of anticancer drugs to reduce their severe adverse effects by transporting them into the targeted tumour cell region is currently a widely investigated novel biomedical application of various nanomaterials. In this research work, we have investigated the performance of the pristine B12N12 nanocage (BN) and several other transition metal (TM) functionalized BN nanostructures as a drug delivery vehicle for chlormethine (CM) anticancer drug using DFT B3LYP/6-31G (d, p) level of theory. Among our investigated nanostructures, we have found Ni-BN as the most prominent nanostructure to form a drug delivery complex to transport CM drug by exhibiting the most stable adsorption of CM drug in both gas (−39.04 kcal/mol)…