Exploring Fullerene B40 as a Drug Carrier for Lung Cancer Treatment

Scientists are diving into the world of nanomaterials to find better ways to deliver cancer drugs. One interesting substance is fullerene B40, a type of boron fullerene. Researchers used a method called DFT with B3LYP/6-311++G(d, p) to see how well B40 can carry a drug called gemcitabine, which fights lung cancer. The best way for the drug to stick to B40 was found to be when the drug's oxygen connected to B40's six-membered rings. This happened both in gas and liquid phases. Looking at the orbital frontiers and using Quantum Theory of Atoms in Molecules (QTAIM), they saw that gemcitabine could indeed bond with B40. Additionally, Natural Bond Orbital (NBO) and Molecular Electrostatic Potential (MEP) methods showed that there was a significant charge transfer from the drug to the fullerene. All this points to the fact that B40 might be a good candidate for delivering this lung cancer drug.