Discovery of Cyclin-dependent Kinase Inhibitor, CR229, Using Structure-based Drug Screening
2007
Kim, M.K. (Hanyang University, Seoul, Republic of Korea) | Min, J.K. (CnC Research Laboratories, Republic of Korea) | Choi, B.Y. (CnC Research Laboratories, Republic of Korea) | Lim, H.Y. (Hanyang University, Seoul, Republic of Korea) | Cho, Y.H. (Hanyang University, Seoul, Republic of Korea) | Lee, C.H. (Hanyang University, Seoul, Republic of Korea), E-mail: chhlee@hanyang.ac.kr
To generate new scaffold candidates as highly selective and potent cyclin-dependent kinase (CDK) inhibitors, structure-based drug screening was performed utilizing 3D pharmacophore conformations of known potent inhibitors. As a result, CR229 (6-bromo-2,3,4,9-tetrahydro-carbolin-1-one) was generated as the hit-compound. A computational docking study using the X-ray crystallographic structure of CDK2 in complex with CR229 was evaluated. This predicted binding mode study of CR229 with CDK2 demonstrated that CR229 interacted effectively with the Leu83 and Glu81 residues in the ATP-binding pocket of CDK2 for the possible hydrogen bond formation.
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