Virtual Screening of Novel Hiv-1 Entry Inhibitors Blocking Cd4-Binding Site of the Virus Envelope Gp120 Protein
Kashyn I.A., Tuzikov A.V., Andrianov A.M.
Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, Minsk, 220141, Republic of Belarus
United Institute of Informatics Problems, National Academy of Sciences of Belarus, Minsk 220012, Republic of Belarus
Abstract. Virtual screening of novel anti-HIV agents presenting potential peptidomimetics of cellular receptor CD4 was carried out and evaluation of their inhibitory activity was performed by molecular modeling tools. As a result, five chemical compounds exhibiting, with the designed data, a high affinity to the CD4-binding site of the HIV-1 gp120 protein, which is a functionally conserved epitope of the viral envelope, were identified. In this context, the selected compounds are considered as potential broad-spectrum HIV-1 entry inhibitors.
Key words: HIV-1, gp120 protein, cellular receptor CD4, peptidomimetics, virtual screening, computer modeling, anti-HIV agents.