Exploring the potential of metalloporphyrin-like C54N4 fullerene (TM-PC60F) nanoclusters as new drug delivery platform for 5-fluorouracil: A DFT and QTAIM study

In recent years, the development of efficient drug delivery systems has garnered significant attention to enhance the therapeutic efficacy and mitigate the adverse effects of anticancer drugs. Herein, we investigate the promising metalloporphyrin-like C54N4 fullerene (TM-PC60F) nanoclusters as a novel drug delivery platform for 5-fluorouracil (5-Fu) using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) analyses. We explore the structural stability, electronic properties, and binding interactions of TM-PC60F nanoclusters with 5-Fu molecules through comprehensive computational simulations. Our results unveil the favorable adsorption energy of 5-Fu molecules to TM-PC60F nanoclusters, suggesting their potential as carriers for drug delivery applications. Furthermore, DFT calculations elucidate the electronic structure and energetics of the 5-Fu@TM-PC60F complexes, shedding light on the mechanisms underlying their interaction. QTAIM analysis provides deeper insights into the nature of intermolecular interactions within the complexes, highlighting the presence of significant non-covalent interactions crucial for drug encapsulation and release. This study not only provides valuable theoretical insights into the feasibility of utilizing TM-PC60F nanoclusters as a drug delivery platform for 5-Fu but also paves the way for the design and development of advanced nanocarriers with enhanced drug delivery capabilities and therapeutic outcomes in cancer treatment.