Abstract In this study, five distinct types of graphene quantum dots (GQDs) which included pristine graphene and three types of triangular cuts which had both armchair and zigzag ends and two types of hexagonal cuts which had both armchair and zigzag ends. Density functional theory (DFT) with the B3LYP/6-31G(d, p) method was used to determine total dipole moment (TDM) values and to analyze HOMO-LUMO energy gaps and molecular electrostatic potential (MESP) and the vibrational spectra of the researched models. The study utilized quantum theory of atoms in molecules (QTAIM) analysis to assess the bonding relationships between the atoms. The results demonstrate that the modified GQDs can bind with two aspartic acid residues to create stable complexes. The study demonstrates that modified GQDs can function as potential candidates for use as HIV-1 protease inhibitors.
Ibrahim et al. (2026) studied this question.