Siligraphene as targeted carrier for 5-FU anticancer drug delivery ‎with smart release: A first-principles study

The investigation of the extended drug release of the 5-fluorouracil (5FU) molecule through a g-SiC₂ sheet has become a significant area of interest with the emergence of novel nanomaterials. The present study utilizes density functional theory to explore the potential for controlled and sustained drug delivery. The calculations involved the assessment of topological and electronic properties, charge transfer (CT), adsorption energies (E_ads), and the release behavior of 5FU@g-SiC₂. The most stable configuration exhibited E_ads of -1.624 eV. To comprehensively evaluate the interaction characteristics of the anticancer drug 5FU on g-SiC₂, the study examined electronic features, charge distributions, and frontier molecular orbitals. In addition, natural bond orbital (NBO) analysis indicated charge transfer from the 5FU molecule to g-SiC₂. Solvent effects were found to reduce the binding energy of 5FU in the 5FU@g-SiC₂ complex. The findings suggest that 5FU may undergo protonation in tumor tissues, thereby facilitating the release of the drug from the g-SiC₂ surface.