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. 2014 Jan 15;24(2):462-6.
doi: 10.1016/j.bmcl.2013.12.048. Epub 2013 Dec 18.

Novel PARP-1 inhibitors based on a 2-propanoyl-3H-quinazolin-4-one scaffold

Giuseppe Giannini  1 , Gianfranco Battistuzzi  2 , Loredana Vesci  2 , Ferdinando M Milazzo  2 , Francesca De Paolis  2 , Marcella Barbarino  2 , Mario Berardino Guglielmi  2 , Valeria Carollo  2 , Grazia Gallo  2 , Roberto Artali  3 , Sabrina Dallavalle  4
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Free article

Novel PARP-1 inhibitors based on a 2-propanoyl-3H-quinazolin-4-one scaffold

Giuseppe Giannini et al. Bioorg Med Chem Lett. .
Free article

Abstract

Poly(ADP-ribose)polymerase-I (PARP-1) enzyme is involved in maintaining DNA integrity and programmed cell death. A virtual screening of commercial libraries led to the identification of five novel scaffolds with inhibitory profile in the low nanomolar range. A hit-to-lead optimization led to the identification of a group of new potent PARP-1 inhibitors, acyl-piperazinylamides of 3-(4-oxo-3,4-dihydro-quinazolin-2-yl)-propionic acid. Molecular modeling studies highlighted the preponderant role of the propanoyl side chain.

Keywords: 3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propionamides; Anticancer; Hit-to-lead optimization; Molecular modeling; PARP-1 inhibitors; Virtual screening of commercial libraries.

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