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Improved procedure of the search for poly(ADP-Ribose) polymerase-1 potential inhibitors with the use of the molecular docking approach

  • Structrural-Functional Analysis of Biopolymers and Their Complexes
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Abstract

A search for poly(ADP-ribose) polymerase-1 inhibitors by virtual screening of a chemical compound database and a subsequent experimental verification of their activities have been performed. It was shown that the most efficient method to predict inhibitory properties implies a combinatorial approach joining molecular docking capabilities with structural filtration. Among more than 300000 low molecular chemical compounds, 9 PARP1 inhibitors were revealed; the most active ones, namely, STK031481, STK056130, and STK265022, displayed biological effect at a micromolar concentration (IC50 = 2.0, 1.0, and 2.6 μM, respectively).

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Authors and Affiliations

  1. Institute of Chemical Biology and Fundamental Medicine, Russian Academy of Sciences, Siberian Branch, Novosibirsk, 630090, Russia

    A. L. Zakharenko, M. V. Sukhanova, S. N. Khodyreva & O. I. Lavrik

  2. Faculty of Bioengineering and Bioinformatics, Moscow State University, Moscow, 119991, Russia

    F. N. Novikov, V. S. Stroylov, D. K. Nilov & V. K. Svedas

  3. Belozersky Institute of Physicochemical Biology, Moscow State University, Moscow, 119991, Russia

    G. G. Chilov & V. K. Svedas

Authors
  1. A. L. Zakharenko
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  2. M. V. Sukhanova
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  3. S. N. Khodyreva
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  4. F. N. Novikov
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  5. V. S. Stroylov
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  6. D. K. Nilov
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  7. G. G. Chilov
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  8. V. K. Svedas
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  9. O. I. Lavrik
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Corresponding author

Correspondence to O. I. Lavrik.

Additional information

Original Russian Text © A.L. Zakharenko, M.V. Sukhanova, S.N. Khodyreva, F.N. Novikov, V.S. Stroylov, D.K. Nilov, G.G. Chilov, V.K. Svedas, O.I. Lavrik, 2011, published in Molekulyarnaya Biologiya, 2011, Vol. 45, No. 3, pp. 565–569.

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Zakharenko, A.L., Sukhanova, M.V., Khodyreva, S.N. et al. Improved procedure of the search for poly(ADP-Ribose) polymerase-1 potential inhibitors with the use of the molecular docking approach. Mol Biol 45, 517–521 (2011). https://doi.org/10.1134/S0026893311030228

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  • DOI: https://doi.org/10.1134/S0026893311030228

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