Russian version English version
Volume 10   Issue 2   Year 2015
Identification of Novel Potential Inhibitors of the HIV-1 gp41 Protein by Virtual Screening and Molecular Modeling Methods

Kashyn I.A., Tuzikov A.V., Andrianov A.M.

Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, Minsk, Republic of Belarus
United Institute of Informatics Problems, National Academy of Sciences of Belarus, Minsk  Republic of Belarus

Abstract. 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.

Key words: HIV-1, gp41 protein, monoclonal antibody 10E8, peptidomimetics, virtual screening, molecular modeling, HIV-1 fusion inhibitors.

Table of Contents Original Article
Math. Biol. Bioinf.
doi: 10.17537/2015.10.325
published in Russian

Abstract (rus.)
Abstract (eng.)
Full text (rus., pdf)


  Copyright IMPB RAS © 2005-2024