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JOURNALS // Matematicheskaya Biologiya i Bioinformatika // Archive

Mat. Biolog. Bioinform., 2015 Volume 10, Issue 2, Pages 325–343 (Mi mbb229)

This article is cited in 3 papers

Bioinformatics

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

I. A. Kashyna, A. V. Tuzikovb, A. M. Andrianova

a Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, Minsk, Republic of Belarus
b 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.

UDC: 51-76:577.322:539.19

Received 21.07.2015, Published 07.09.2015

DOI: 10.17537/2015.10.325



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