Amino acid-functionalized borospherenes as drug delivery systems

Here we report a density functional theory study on the pristine and amino acid-functionalized C4B32 borospherene as drug delivery systems. Inspired by a fascinating finding of novel borospherenes which were designed by doping four carbon atoms in the B₃₆ ⁴⁻ cluster (C₄B₃₂), we suggest the pristine and alanine-functionalized C₄B₃₂ clusters as high-efficient drug delivery systems. The main objective of the present work is to investigate the interaction of pristine and alanine-conjugated borospherenes with an anticancer drug (hydroxyurea) by means of the density functional theory. Our calculations reveal that the amino acid functionalization can not only transport biological drugs but also leads to improve the drug adsorption on the C₄B₃₂ cluster. Our UV–Vis calculations represent that the electronic spectra of the drug@cluster systems show a red shift toward a higher wavelength. In order to go further and gain insight into the binding features of the studied borospherenes with hydroxyurea drug, the Atoms in Molecules analysis was also performed. We found that the electrostatic nature of the hydroxyurea/cluster bonding. Consequently, our results represented that the alanine-functionalized C₄B₃₂ borospherene could be used as a potential carrier for the delivery of anticancer drugs.