Virtual Screening of NCI Diversity Set II Lead to New Cyclin-Dependent Kinases 5 Inhibitors Using AutoDock

Cyclin-dependent kinase5 (Cdk5), involved in the processes of neuronal maturation and migration, is expressed in most tissues including proliferation cells. This research is aimed to use Cdk5 as a target for anticancer drug design. Virtual screening of Cdk5 by using Raccoon | AutoDock VS against the National Cancer Institute Diversity Set II has been performed. The selected compounds show binding energy between -10.43 to -8.53 kcal/mol and ligand efficiency values more than 0.40, which revealed 20 potential inhibitor candidates. Moreover, the binding energy of 10 compounds is related to their biological evaluation.These 10 inhibitors from NCI Diversity Set II serve as new Cdk5 inhibitors.