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.
Keywords: Active site, cancer, cyclin-dependent kinases 5, drug design, raccon | autodock VS, virtual Screening.
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