Identification of novel potential inhibitors of the HIV-1 gp41 protein by virtual screening and molecular modeling methods

Virtual screening of chemical compounds able to mimic pharmacophoric properties of broadly neutralizing monoclonal antibody 10E8 against HIV-1 was carried out. Evaluation of the efficacy of binding of these compounds to the membrane-proximal external region (MPER) of the HIV-1 gp41 protein critical for fusion of the virus membrane with a target cell was performed by molecular docking and molecular dynamics simulations. Eight chemical compounds exhibiting negative values of the free energy of binding to this functionally important site of HIV-1 were identified. The data obtained testify to the availability of these molecules in the studies aimed at the design of novel antiviral drugs presenting the HIV-1 fusion inhibitors that block the MPER region of the gp41 protein.