Aurora libraries. Aurora A-B Kinases Targeted Library

Aurora libraries. ChemDiv’s Aurora A-B Kinases Targeted Library contains 10,000 compounds.

Aurora kinases, a family of serine/threonine kinases, consisting of Aurora A (AURKA), Aurora B (AURKB) and Aurora C (AURKC), are essential kinases for cell division via regulating mitosis especially the process of chromosomal segregation. Besides regulating mitosis, Aurora kinases have been implicated in regulating meiosis. The deletion of Aurora kinases could lead to failure of cell division and impair the embryonic development. Overexpression or gene amplification of Aurora kinases has been clarified in a number of cancers. And a growing number of studies have demonstrated that inhibition of Aurora kinases could potentiate the effect of chemotherapies. For the past decades, a series of Aurora kinases inhibitors (AKIs) developed effectively repress the progression and growth of many cancers both in vivo and in vitro, suggesting that Aurora kinases could be a novel therapeutic target.[1]

Currently, more than 100 crystallographic complexes obtained for various small-molecule Aurora kinase inhibitors are available within PDB databank. 3D model of the Aurora kinase active site was reconstructed based on the selected X-Ray data (PDB: 4JAI and 2BFY). The reference compounds and molecules from the library were then docked into the constructed model starting form 2D structures without any stereo assignment. The obtained results are well correlated with the RSA data used (av. RMSD=0.3). Representative compounds from ChemDiv’s library have demonstrated similar binding mode compared to reported Aurora kinase inhibitors.

[1] A. Tang, K. Gao, L. Chu, R. Zhang, J. Yang, and J. Zheng, “Aurora kinases: Novel therapy targets in cancers,” Oncotarget, vol. 8, no. 14, pp. 23937–23954, 2017, doi: 10.18632/oncotarget.14893.