Therapeutic efficiency of B₃O₃ quantum dot as a targeted drug delivery system toward Foscarnet anti-HIV drug

In this study, B₃O₃ quantum dot is investigated via density functional theory (DFT) calculations as an antiviral drug carrier toward Foscarnet. Geometric analysis is carried out to find stable orientations of interaction between Foscarnet drug and the B₃O₃ quantum dot. As a result, three stable orientations are proposed. The E_int of the most stable orientation is –32.63 kcal/mol whereas the BSSE corrected energy is −26.98 kcal/mol. Noncovalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses are employed to understand the nature and the type of interactions taking place between drug and the B₃O₃ quantum dot. Their results indicated the presence of hydrogen bonding in the most stable complex (orientation A). The HOMO-LUMO analysis is performed to study the electronic properties of the interacting moieties. The lowest E_gap is observed in case of orientation A. The value of dipole moments and chemical descriptors showed the significant activity of B₃O₃ quantum dot toward Foscarnet drug molecule. The overall findings from this study suggest the B₃O₃ quantum dot as a potential drug carrier system for antiviral drugs.