IN SILICO DESIGN AND EVALUATION OF THE POTENTIAL ACTIVITY OF NOVEL HIV-1 INHIBITORS – MIMETICS OF THE PRIMARY RECEPTOR CD4 OF THE VIRAL ENVELOPE GP120 PROTEIN
Abstract
In silico design of novel HIV-1 entry inhibitors able to mimic the primary receptor CD4 of the viral envelope gp120 protein was carried out using the click-chemistry methodology. The neutralizing activity of the designed molecules was evaluated by molecular docking, resulting in the discovery of 6 top compounds promising for synthesis and biological trials. The designed compounds may be used as basic structures for the development of novel, potent, and safe antiviral drugs with broad HIV-1 neutralization.
About the Authors
A. M. Andrianov
Institute of Bioorganic Chemistry of the National Academy of Sciences of Belarus
Belarus
D. Sc. (Chemistry), Chief researcher
Belarus
D. Sc. (Chemistry), Chief researcher
I. A. Kashyn
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Researcher
Belarus
Researcher
G. I. Nikolaev
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Postgraduate student
Belarus
Postgraduate student
A. V. Tuzikov
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Corresponding Member, D. Sc. (Physics and Mathematics), Professor, Director
Belarus
Corresponding Member, D. Sc. (Physics and Mathematics), Professor, Director
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