PARP (poly (ADP-ribose) polymerase) inhibitors, are a novel type of medication that works by preventing cancer cells from repairing their DNA once they have been damaged by other chemotherapy agents.

Our PARP-1 Targeted Library (513 compounds in total) is a special screening collection containing compounds with predicted PARP-1 inhibiting activity. The library has been carefully designed with combined approach that included application of pharmacophore screening and molecular docking. The pharmacophore model was based on superposition of six crystals (complexes of Poly (ADP-ribose) polymerase 1 with inhibitors) with the best resolutions (PDB ID: 2RD6, 3GJW, 3L3M, 3L3L, 4L6S, 4PJT). Top-scored compounds resulted from pharmacophore screening against this model overlapped with compounds docked in crystal structure of human PARP-1 (PDB ID: 4PJT). Final selection of compounds has been made with docking score cut-off filtering, inspection of intermolecular hydrophobic contacts and hydrogen bonds with key active sites residues. 

This library comprises drug-like compounds only.

1. Jiang BH, Tseng WL, Li HY, Wang ML, Chang YL, Sung YJ, Chiou SH, Poly(ADP-Ribose) Polymerase 1: Cellular Pluripotency, Reprogramming, and Tumorogenesis, Int J Mol Sci. 2015 Jul 9;16(7):15531-45. doi: 10.3390/ijms160715531.
2. Malyuchenko NV, Kotova EY, Kulaeva OI, Kirpichnikov MP, Studitskiy VM, PARP1 Inhibitors: antitumor drug design, Acta Naturae. 2015 Jul-Sep;7(3):27-37.