title: [Improved procedure of the search for poly(ADP-ribose) polymerase-1 potential inhibitors with use of molecular docking approach].
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 done. 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 database chemicals 9 PARP1 inhibitors were revealed; the most active ones, namely: STK031481, STK056130, and STK265022,--displayed biological effect at a micro-molar concentration (IC50 = 2.0 microM, 1.0 microM and 2.6 microM, respectively).
authors.forename: A L
authors.initials: AL
authors.lastname: Zakharenko
authors.forename: M V
authors.initials: MV
authors.lastname: Sukhanova
authors.forename: S N
authors.initials: SN
authors.lastname: Khodyreva
authors.forename: F N
authors.initials: FN
authors.lastname: Novikov
authors.forename: V S
authors.initials: VS
authors.lastname: Stroĭlov
authors.forename: D K
authors.initials: DK
authors.lastname: Nilov
authors.forename: G G
authors.initials: GG
authors.lastname: Chilov
authors.forename: V K
authors.initials: VK
authors.lastname: Shviadas
authors.forename: O I
authors.initials: OI
authors.lastname: Lavrik
mesh_terms: D006801:Humans; D020128:Inhibitory Concentration 50; D015394:Molecular Structure; D019384:Nucleic Acid Synthesis Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D010793:Phthalazines / Q000737:chemistry* / Q000494:pharmacology; D000067856:Poly(ADP-ribose) Polymerase Inhibitors; D054852:Small Molecule Libraries; D013329:Structure-Activity Relationship
chemical_list: D019384:Nucleic Acid Synthesis Inhibitors; D010793:Phthalazines; D000067856:Poly(ADP-ribose) Polymerase Inhibitors; D054852:Small Molecule Libraries