Identification of ellagic acid as potent inhibitor of protein kinase CK2: a successful example of a virtual screening application.
Casein kinase 2 (CK2) is a ubiquitous, essential, and highly pleiotropic protein kinase whose abnormally high constitutive activity is suspected to underlie its pathogenic potential in neoplasia and other diseases. Using a virtual screening approach, we have identified the ellagic acid, a naturally occurring tannic acid derivative, as a novel potent CK2 inhibitor. At present, ellagic acid represents the most potent known CK2 inhibitor (K(i) = 20 nM).
Cozza
Giorgio
G
Molecular Modeling Section, Dipartimento di Scienze Farmaceutiche, Università di Padova, via Marzolo 5, Padua, Italy.
Bonvini
Paolo
P
Zorzi
Elisa
E
Poletto
Giorgia
G
Pagano
Mario A
MA
Sarno
Stefania
S
Donella-Deana
Arianna
A
Zagotto
Giuseppe
G
Rosolen
Angelo
A
Pinna
Lorenzo A
LA
Meggio
Flavio
F
Moro
Stefano
S
D001665:Binding Sites / Q000187:drug effects; D047390:Casein Kinase II / Q000037:antagonists & inhibitors*; D002470:Cell Survival / Q000187:drug effects; D004353:Drug Evaluation, Preclinical / Q000379:methods; D004610:Ellagic Acid / Q000737:chemistry / Q000494:pharmacology*; D004789:Enzyme Activation / Q000187:drug effects; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D007700:Kinetics; D008958:Models, Molecular; D013329:Structure-Activity Relationship
D004791:Enzyme Inhibitors; D004610:Ellagic Acid; D047390:Casein Kinase II