Computer modeling of the promising inhibitors of the hiv-1 subtype a replication as a framework for the rational anti-aids drug design
Andrianov A.M.1 , Anishchenko I.V.2
1. Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus 2. United Institute of Informatics Problems, National Academy of Sciences of Belarus
The model of the structural complex of cyclophilin B belonging to the immunophilins family with the HIV-1 subtype A V3 loop presenting the principal neutralizing determinant of the virus gp120 envelope protein as well as determinants of cell tropism and syncutium formation was generated by molecular docking methods. Basing on the conformational and energy characteristics of the built complex, computer-aided design of the polypeptide able to block effectively the functionally crucial V3 segments was implemented. From the joint analysis of the results derived with the data of literature, the generated molecule was suggested to offer a promising pharmacological substance for making a reality of the protein engineering projects aimed at developing the anti-AIDS drugs able to stop the HIV's spread.
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Keywords: human immunodeficiency virus type 1, protein gp120, V3 loop, cyclophilin B, computer modeling, molecular docking, drugs
Citation:
Andrianov A.M., Anishchenko I.V. (2011) Computer modeling of the promising inhibitors of the hiv-1 subtype a replication as a framework for the rational anti-aids drug design. Biomeditsinskaya Khimiya, 57(2), 161-173.
Andrianov A.M. et al. Computer modeling of the promising inhibitors of the hiv-1 subtype a replication as a framework for the rational anti-aids drug design // Biomeditsinskaya Khimiya. - 2011. - V. 57. -N 2. - P. 161-173.
Andrianov A.M. et al., "Computer modeling of the promising inhibitors of the hiv-1 subtype a replication as a framework for the rational anti-aids drug design." Biomeditsinskaya Khimiya 57.2 (2011): 161-173.
Andrianov, A. M., Anishchenko, I. V. (2011). Computer modeling of the promising inhibitors of the hiv-1 subtype a replication as a framework for the rational anti-aids drug design. Biomeditsinskaya Khimiya, 57(2), 161-173.
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