Computational Repurposing of FDA Approved Drugs Against Cyclin Dependent Kinase (CDK2)

Abstract

Drug repurposing is an approach for identifying new therapeutic with existing FDA approved drugs. Cyclin-dependent kinase 2 (CDK2) is an important regulator of cell cycle progression. The present study aimed to identify FDA-approved drugs with potential binding activity against CDK2 using a Computational drug-repurposing approach. The crystal structure of Human CDK2 (PDB ID: 3PY0) was used for Molecular docking, followed by Protein Ligand Interaction Profiler (PLIP) analysis to evaluate Protein Ligand interactions. Further for drug-likeness and pharmacokinetic properties using Swiss ADME and for Predicted toxicity using ProTox Was done. Based on this docking affinity, interaction profiles, drug-likeness, pharmacokinetics and toxicity, the best target was selected. Carteolol demonstrated the most balanced overall computational profile and was selected as the primary candidate for potential computational finding to provide repurposing against CDK2. Experimental studies are required to validate its direct binding and inhibitory activity against CDK2.