Identification of a high affinity selective inhibitor of Polo-like kinase 1 for cancer chemotherapy by computational approach.

Highlights: [•] Identification of a potential Plk-1 inhibitor by virtual screening approach. [•] Calculated K d 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. [ABSTRACT FROM AUTHOR]