Synthesis and docking study of 2-phenylaminopyrimidine Abl tyrosine kinase inhibitors.

Basic Information

ID: ALA1921769

Journal: Bioorg Med Chem Lett

Title: Synthesis and docking study of 2-phenylaminopyrimidine Abl tyrosine kinase inhibitors.

Authors: Lü S, Luo Q, Hao X, Li X, Ji L, Zheng W, Wang F.

Abstract: Six analogs of imatinib, an Abl kinase inhibitor clinically used as a first-line therapeutic agent for chronic myeloid leukaemia (CML), have been synthesized and characterized. And their potency as Abl kinase inhibitors have been screened by a robust virtual screening method developed based on the crystal structure (PDB code 2hyy) of Abl-imatinib complex using Surflex-Docking. The docking results are consistent with the inhibitory potency of the compounds characterized by MS method. And the H-bonds between imatinib analogs and Thr315 and Met318 residues in Abl kinase are shown to be crucial for achieving accurate poses and high binding affinities for the ATP-competitive kinase inhibitors.

CiteXplore: 22033461

DOI: 10.1016/j.bmcl.2011.09.127

Patent ID: ┄