Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene.

This study employs density functional theory (DFT) to evaluate pristine CB borospherene and borospherenes functionalized by amino acid in drug delivery efficiency. The results showed that pristine and alanine-modified CB clusters demonstrated high efficiency in drug delivery when borospherenes were designed using the quadruple carbon atom doping of CB. The main goal of this study was to evaluate the interaction between the 5-Fluorouracil drug (FU) and borospherenes (both alanine-modified variants and pristine). According to the findings, the bio-drug delivery function enabled by the amino acid led to enhanced FU adsorption onto CB, and in the ultraviolet-visible (UV-Vis) spectroscopy, a redshift was found in the drug@cluster electronic spectra. Therefore, it can be concluded that the borospherene modified by alanine offers drug delivery efficiency.