Journal
CHEMICAL BIOLOGY & DRUG DESIGN
Volume 92, Issue 3, Pages 1683-1691Publisher
WILEY
DOI: 10.1111/cbdd.13334
Keywords
cyclin-dependent kinase 2; docking; pyrazole; structure-based design
Funding
- Gujarat Council on Science and Technology [GUJCOST/MRP/14-15/1138]
- Department of Science and Technology, Government of Gujarat, India
- UGC-BSR Fellowship [F./25-1/2013-14, 7-74/2007]
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A series of new pyrimidine-pyrazole hybrid molecules were designed as inhibitors of cyclin-dependent kinase 2. Designed compounds were docked using Glide and the compounds showing good score values and encouraging interactions with the residues were selected for synthesis. They were then evaluated using CDK2-CyclinA2 enzyme inhibition by a luminescent ADP detection assay. We show that of the 26 compounds synthesized and evaluated, at least 5 compounds were found to be highly potent (IC50<20nm); which can be further optimized to have selectivity over other kinase isoforms.
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