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

Medhat Ibrahim^1-2,   Noha A. Saleh*³,  Wael M. Elshemey³, Anwar A. Elsayed³

¹Spectroscopy Department, National Research Centre, Dokki, Cairo, Egypt.

²Faculty of Science-Jazan University, Jazan, KSA.

Biophysics Department, college of Science, University of Cairo, Giza , Egypt³

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, the addition of hydroxymethylcarbonyl shows possible interaction of the fullerene based system with two aspartic acids through hydrogen bonding. The structural and electronic properties of the proposed compounds; [C60–C₂H₄N–(2,4-XCOCH₂OH)C₆H₄] where the X atom is O, S or Se; were studied at PM3 method. These suggested structures show the ability to interact with the two aspartic acids of the HIV-1 protease active site through the Hydroxymethylcarbonyl groups. Accordingly, these compounds could be used as HIV-1 Protease Inhibitors.

Keywords: Molecular modeling; Fullerene; Chalcogene; HIV-1 protease; Fulleropyrrolidine.

*Corresponding author contact: Biophysics Department, college of Science, University of Cairo, Giza, Egypt. noha_saleh_kh@yahoo.com