Computational Notes on Fullerene Based System as HIV-1 Protease Inhibitors

According to the emerging biological applications of fullerene based systems, we try to utilize C₆₀ after modifying its surface with polar group to enhance its solubility. Furthermore, we add hydroxymethylcarbonyl to form [C₆₀-C₂H₄N-(2,4-XCOCH₂OH)C₆H₄] where the X atom is O, S or Se. After that we perform geometry optimization and vibrational spectra using PM3 quantum mechanical method. Results show possible interaction between our structure and two aspartic acids units through hydrogen bonding. This indicates the ability of our structure to further interact with the two aspartic acids of the HIV-1 protease active site through the Hydroxymethylcarbonyl groups; accordingly, could be introduced as HIV-1 Protease Inhibitors.