Identification of a high affinity selective inhibitor of Polo-like kinase 1 for cancer chemotherapy by computational approach
Identification of a potential Plk-1 inhibitor by virtual screening approach. Calculated Kd of identified compound CAP-53194 is higher than known inhibitors. CAP-53194 is selective towards Plk1 over Plk2-4 and other kinases. Modelling of its binding mode with Plk1-4 explains its selectivity. Drug-like properties and selectivity for Plk1 makes it a promising lead molecule.
polo-like kinase anti-cancer drugs structure-based drug design homology modelling molecular docking molecular dynamics simulation