Structure based drug design studies on CDK2 amino pyrazole inhibitors using Autodock Tools

The family of cyclin-dependent kinase complexes (Cdks) are well known for their role in the cell division cycle. Inhibitors of cyclin-dependent kinases are anticipated to possess therapeutic utility against a wide variety of proliferative diseases, especially cancer. For docking studies, the protein 2C4G from Protein Data Bank(PDB) was selected to carryout docking studies against few amino pyrazole inhibitors. Compounds from this family are shown to potently inhibit cyclin-dependent kinases by competing with ATP for binding to a catalytic subunit of the protein. All default parameters are considered for docking analysis. The analysis resulted in molecule 17 with high dock score (-11.38 kcal/mol) that showed correlation with experimental activity (0.051 mM). Almost all molecules showed consistency with experimental data.