Discovery of Aurora Kinase: A inhibitors using virtual screening protocol
A.Jerad Suresh1*and D.Vinod1
Journal Title:Journal of Chemical, Biological and physical sciences
Over expression of Aurora kinase A (AKA) in a variety of human cells induces chromosomal
abnormalities during mitosis that triggers tumor initiation and progression. Thus AKA is an attractive
target for cancer prevention. In this study an energy based pharmacophore model was generated
based on protein-ligand interaction terms derived from Glide extra precision scoring function. The epharmacophore
model along with receptor based excluded volumes was used for virtual screening.
The hits were further processed by ADME & Lipinski rule of five to investigate drug likeness which gave
final 992 molecules. These molecules were clustered into 50 clusters according to chemical diversity
and one of cluster representative (CR36) along with its derivative was synthesized and evaluated for in
vitro biological activity.