Improved procedure of the search for poly(ADP-Ribose) polymerase-1 potential inhibitors with the use of the molecular docking approach |
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| Authors: | 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 |
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| Institution: | 1.Institute of Chemical Biology and Fundamental Medicine,Russian Academy of Sciences, Siberian Branch,Novosibirsk,Russia;2.Faculty of Bioengineering and Bioinformatics,Moscow State University,Moscow,Russia;3.Belozersky Institute of Physicochemical Biology,Moscow State University,Moscow,Russia |
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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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