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Computer modeling of promising inhibitors of the HIV-1 subtype A replication as a framework for the rational anti-AIDS drug design

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Abstract

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 syncytium formation was generated by molecular docking methods. Based 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. Analysis of the results obtained in this study and literature data suggests that the generated molecule represents a promising pharmacological substance, which may be used as the basis structure for realization of the protein engineering projects aimed to develop effective drugs for anti-AIDS therapy.

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References

  1. Hartley, O., Klasse, P.J., Sattentau, Q.J., Moore, J.P., AIDS Res. Hum. Retroviruses, 2005, vol. 21, pp. 171–189.

    Article  CAS  Google Scholar 

  2. Sirois, S., Sing, T., and Chou, K.-C., Curr. Protein and Peptide Sci., 2005, vol. 6, pp. 413–422.

    Article  CAS  Google Scholar 

  3. Endrich, M.M. and Gehring, H., Eur. J. Biochem., 1998, vol. 252, pp. 441–446.

    Article  CAS  Google Scholar 

  4. Barik, S., Cell. Mol. Life. Sci., 2006, vol. 63, pp. 2889–2900.

    Article  CAS  Google Scholar 

  5. Berman, H.M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T.N., Weissig, H., Shindyalov, I.N., and Bourne, P.E., Nucleic Acids Research, 2000, vol. 28, pp. 235–242.

    Article  CAS  Google Scholar 

  6. Andrianov, A.M., J. Biomol. Struct. Dynam., 2008, vol. 26, pp. 49–56.

    CAS  Google Scholar 

  7. Andrianov, A.M., J. Biomol. Struct. Dynam., 2009, vol. 26, pp. 445–454.

    CAS  Google Scholar 

  8. Kartikeyan, S., Bharmal, R.N., Tiwari, R.P., and Bisen, P.S., HIV and AIDS: Basic Elements and Priorities, Netherlands: Springer, 2007, p. 428.

    Book  Google Scholar 

  9. Andrianov, A.M. and Anishchenko, I.V., J. Biomol. Struct. Dynam., 2009, vol. 27, pp. 179–194.

    CAS  Google Scholar 

  10. Mustard, D. and Ritchie, D.W., Proteins: Struct. Funct. Bioinf., 2005, vol. 60, pp. 269–274.

    Article  CAS  Google Scholar 

  11. Berendsen, H. J. C., van der Spoel, D., and van Drunen, R., Comp. Phys. Commun., 1995, vol. 91, pp. 43–56.

    Article  CAS  Google Scholar 

  12. Ren, P. and Ponder, J. W., J. Phys. Chem. B, 2003, vol. 107, pp. 5933–5947.

    Article  CAS  Google Scholar 

  13. Ablameiko, S.V., Abramov, S.M., Anishchenko, V.V., Medvedev, S.V., Paramonov, N.N., and Chizh, O.R., Konfiguratsii superkomp’yutera SKIF (Configurations of the Supercomputer SKIF), Minsks: United Institute of Informatics Problems, 2005, p. 195.

    Google Scholar 

  14. Smith, L.J., Bolin, K.A., Schwalbe, H., MacArthur, M.W., Thornton, J.M., and Dobson, C.M., J. Mol. Biol., 1996, vol. 255, pp. 494–506.

    Article  CAS  Google Scholar 

  15. Hutchinson, E.G. and Thornton, J.M., Protein Sci., 1996, vol. 5, pp. 212–220.

    Article  CAS  Google Scholar 

  16. Cormier, E.G. and Dragic, T., J. Virol., 2002, vol. 76, pp. 8953–8957.

    Article  CAS  Google Scholar 

  17. LaRosa, G.J., Davide, J.P., Weinhold, K., Waterbury, J.A., Profy, A.T., Lewis, J.A., Langlois, A.J., Dressman, G.R., Boswell, R.N., Shadduk, P., Holley, L.H., Karplus, M., Bolognesi, D.P., Matthews, T.J., Emini, E.A., and Putney, S.D., Science, 1990, vol. 249, pp. 932–935.

    Article  CAS  Google Scholar 

  18. Ivanoff, L.A., Looney, D.J., McDanal, C., Morris, J.F., Wong-Staat, F., Lang, A.J., Petteway, S.R., Jr., and Matthews, T.J., (1991) AIDS Res. Hum. Retroviruses, 1991, vol. 7, pp. 595–603.

    Article  CAS  Google Scholar 

  19. Minder, D., Boni, J., Schupbach, J., and Gering, H., Arch. Virol., 2002, vol. 147, pp. 1531–1542.

    Article  CAS  Google Scholar 

  20. De Jong, J.J., De Ronde, A., Keulen, W., Tersmette, M., and Goudsmit, J., J. Virol., 1992, vol. 66, pp. 6777–6780.

    Google Scholar 

  21. Hu, Q., Napier, K.B., Trent, J.O., Wang, Z., Taylor, S., Griffin, G.E., Peiper, S.C., and Shattock, R.J., J. Mol. Biol., 2005, vol. 350, pp. 699–712.

    Article  CAS  Google Scholar 

  22. Ogert, R.A., Lee, M.K., Ross, W., Buckler-White, A., Martin, M.A., and Cho, M.W., J. Virol., 2001, vol. 75, pp. 5998–6006.

    Article  CAS  Google Scholar 

  23. Smith, J.A. and Pease, L.J., CRC Crit. Rev. Biochem., 1980, vol. 8, pp. 315–399.

    Article  CAS  Google Scholar 

  24. Rose, G.D., Gierasch, L.M., and Smith, J.A., Adv. Prot. Chem., 1985, vol. 37, pp. 1–109.

    Article  CAS  Google Scholar 

  25. Newton, A.C., Chem. Rev., 2001, vol. 101, pp. 2353–2364.

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, ul. Akad. Kuprevicha 5/2, Minsk, 220141, Republic of Belarus

    A. M. Andrianov

  2. United Institute of Informatics Problems, National Academy of Sciences of Belarus, ul. Surganova 6, Minsk, 220012, Republic of Belarus

    I. V. Anishchenko

Authors
  1. A. M. Andrianov
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  2. I. V. Anishchenko
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Correspondence to A. M. Andrianov.

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Original Russian Text © A.M. Andrianov, I.V. Anishchenko, 2010, published in Biomeditsinskaya Khimiya.

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Andrianov, A.M., Anishchenko, I.V. Computer modeling of promising inhibitors of the HIV-1 subtype A replication as a framework for the rational anti-AIDS drug design. Biochem. Moscow Suppl. Ser. B 4, 333–341 (2010). https://doi.org/10.1134/S1990750810040037

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  • DOI: https://doi.org/10.1134/S1990750810040037

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