Molecular dynamics for structural complexes of potential HIV-1 inhibitors with the viral envelope gp120 protein
https://doi.org/10.29235/1561-8323-2018-62-5-576-584
Abstract
Molecular dynamics simulations for the structural complexes of potential HIV-1 inhibitors with the viral envelope gp120 protein were carried out. Free energies of the formation of these supramolecular structures and contributions of individual amino-acid residues of gp120 to the enthalpy binding were calculated. The residues of gp120 critical for interactions with the ligands were identified. Based on the data obtained, five compounds promising for synthesis and testing for antiviral activity were selected. It is suggested that these compounds may be successfully used in the design of novel, potent and broad anti-HIV drugs.
Supporting agencies: Belarusian Republican Foundation for Fundamental Research, projects no. X17-022, Х18КИ-002
About the Authors
I. A. Kashyn
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Belarus
Kashyn Ivan Aleksandrovich - Ph. D. (Chemistry), Senior researcher.
6, Surganov Str., 220072, Minsk
G. I. Nikolaev
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Belarus
Nikolaev Gregory Igorevich - Postgraduate student.
6, Surganov Str., 220072, Minsk
M. A. Tuzikov
United Institute of Informatics Problems of the National Academy of Sciences of Belarus
Belarus
Belarus
Tuzikov Alexander Vasilevich - Corresponding Member, D. Sc. (Physics and Mathematics), Professor, Director.
6, Surganov Str., 220072, Minsk
A. M. Andrianov
National Academy of Sciences of Belarus, Institute of Bioorganic Chemistry
Belarus
Belarus
Andrianov Alexander Mikhailovich - D. Sc. (Chemistry), Chief researcher.
5/2, Kuprevich Str., 220141, Minsk
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