DFT study of Ti3C2 MXene nanosheets as a drug delivery system for 5-fluorouracil

In this study, we modeled a drug delivery system consisting of Ti3C2 MXene nanosheets as a carrier and 5-fluorouracil (FU) as a selected drug molecule using density functional theory (DFT) computations. During the adsorption procedure, electronic, magnetic and structural properties were calculated. Our results showed that the adsorption of FU drugs on the Ti3C2 surface is thermodynamically favorable. Our spin-polarized calculations also determined that the magnetization of Ti3C2 after FU adsorption does not change significantly, which is an important factor for magnetic hyperthermia and drug delivery. In addition, our calculations indicate that in the slightly acidic environment of tumor tissue, FU could start to be released (by increasing distance from the MXene surface and then instability of the complex) from the Ti3C2 surface without any substantial change in the structural properties. This study could provide a deep understanding of the interaction mechanism of 2-dimensional (2D) MXene materials with drugs at the atomistic scale and have an important contribution to the discovery and application of novel 2D materials as drug delivery systems.