First principles study on the use of pristine Ti3C2 MXene as a carrier for anticancer drug 5-Fluorouracil

Abstract

Cancer remains one of the most life-threatening diseases in the Philippines. However, current cancer treatments may be limited in their efficacy and cause high therapeutic risks. Thus, to ensure medication is delivered in a way that allows the drug to reach its desired location without causing harm to surrounding tissues, innovations in drug delivery systems are a developing field of interest. In this study, we investigated the application of pristine Ti₃C₂ MXenes as a carrier for the anticancer drugs 5-Fluorouracil (5-FU) using density functional theory. We found that the adsorption of the molecule was thermodynamically favorable for two out of three of the tested binding sites. These results aim to contribute to the developing field of nanomaterials in drug delivery systems.