The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening

Abstract

We report the discovery of aurora kinase inhibitor using the fragment-based virtual screening by multi-docking strategy. Among a number of fragments collected from eMololecules, we found four fragment molecules showing potent activity (>50% at 100 μM) against aurora kinase. Based on the explored fragment scaffold, we selected two compounds in our synthesized library and validated the biological activity against Aurora kinase.

Keywords

• aurora kinase
• FBDD
• docking
• cancer
• virtual screening