ZnO as a promising nanocarrier for efficient delivery of 5-fluorouracil anticancer drug.

5-fluorouracil (5-Fu) is a chemotherapy drug commonly used in various types of cancers, including lung cancer. However, in order to decrease its side effects, the drug had to be loaded onto a nanocarrier. In this work, ZnO nanoparticles are prepared via sedimentation of Zn(OAc)2·2H2O in absolute ethanol and specified by some analytical techniques. Then, 5-fluorouracil molecules are loaded onto the surface of nanomaterial and loading/ release properties of the mentioned drug are investigated under in vitro conditions. After that, the electronic sensitivity and effectiveness of ZnO nanocluster bearing 5-fluorouracil were investigated theoretically with the B3LYP/wB97XD density functional theory (DFT). Theoretical parameters including band gap energy (Eg), molecular electrostatic potential (MEP), adsorption energy (Ead), density of electronic states, and global hardness (η) are also analyzed and compared. Furthermore, an MTT experiment was planned to investigate cytocompatibility of the drug-loaded material on the lung cancer cells A549. This study confirmed that drug-loaded material has a higher antiproliferative activity compared to free drug against A549 cancer cells. [ABSTRACT FROM AUTHOR]