Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones

…, R Gussio, D Zaharevitz, M Leost, L Meijer…

Index: Wieking, Karen; Knockaert, Marie; Leost, Maryse; Zaharevitz, Daniel W.; Meijer, Laurent; Kunick, Conrad Archiv der Pharmazie, 2002 , vol. 335, # 7 p. 311 - 317

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Citation Number: 103

Abstract

With a view to the rational design of selective GSK-3β inhibitors, 3D-QSAR CoMSIA models were developed for the inhibition of the three serine/threonine kinases CDK1/cyclin B, CDK5/p25, and GSK-3β by compounds from the paullone inhibitor family. The models are based on the kinase inhibition data of 52 paullone entities, which were aligned by a docking routine into the ATP-binding cleft of a CDK1/cyclin B homology model. Variation of grid ...