Pristine B fullerene as a potential gemcitabine drug carrier for anti-lung cancer properties: a DFT and QTAIM study.

Novel biomedical applications of various nanomaterials are being extensively researched as drug delivery systems. These nanomaterials deliver various anticancer treatments into the specific tumor cell sites, which reduces their terrible side effects. In this study, we have used DFT/B3LYP/6-311++G(d,p) level of theory to examine the efficacy of the pristine B fullerene (Boron) as a drug delivery vehicle for gemcitabine an anti-lung cancer medication at various position. From our investigation the most stable adsorption orientation was observed between double bonded oxygen atom of the drug and six membered ring boron atoms of B fullerene both in gas and solvent phases. The frontier molecular orbitals and QTAIM studies further support the interaction of gemcitabine medication with the B fullerene. NBO and MEP methods show substantial charge transfer from gemcitabine drug molecules to the fullerene. Overall, the results suggest that the B fullerene effectively adsorbs the drug and hence can be used as a tool for drug delivery system.