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Coumarin as attractive casein kinase 2 (CK2) inhibitor scaffold: an integrate approach to elucidate the putative binding motif and explain structure-activity relationships.

Journal of medicinal chemistry (2008-02-07)
Adriana Chilin, Roberto Battistutta, Andrea Bortolato, Giorgio Cozza, Samuele Zanatta, Giorgia Poletto, Marco Mazzorana, Giuseppe Zagotto, Eugenio Uriarte, Adriano Guiotto, Lorenzo A Pinna, Flavio Meggio, Stefano Moro
ABSTRACT

Casein kinase 2 (CK2) is an ubiquitous, essential, and highly pleiotropic protein kinase whose abnormally high constitutive activity is suspected to underlie its pathogenic potential in neoplasia and other diseases. Recently, using different virtual screening approaches, we have identified several novel CK2 inhibitors. In particular, we have discovered that coumarin moiety can be considered an attractive CK2 inhibitor scaffold. In the present work, we have synthetized and tested a small library of coumarins (more than 60), rationalizing the observed structure-activity relationship. Moreover, the most promising inhibitor, 3,8-dibromo-7-hydroxy-4-methylchromen-2-one (DBC), has been also crystallized in complex with CK2, and the experimental binding mode has been used to derive a linear interaction energy (LIE) model.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
4-Methylumbelliferone, ≥98%
Sigma-Aldrich
Ellagic acid, ≥95% (HPLC), powder, from tree bark
Sigma-Aldrich
Umbelliferone, 99%
Sigma-Aldrich
Umbelliferone, suitable for fluorescence indicator, ≥98.0% (HPLC)

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