Molecular docking analysis of selected pyrimidine derivatives with human cyclin-dependent kinase 2

Abstract

A series of pyrimidine were synthesized, characterized and evaluated for their antioxidant properties using the human cyclindependent kinase-2 protein model. Data shows that the pyrimidine derivatives (compound ID 4G) with para fluoro groups substitution at phenyl ring attached to the 4th position (IC50: 98.5μg/ml), compound 4B bearing hydroxy group at para position of phenyl ring (IC50: 117.8 μg/ml) have significant antioxidant activity. Docking data infer that compounds 4c, 4a, 4h and 4b possess binding energy (-7.9, -7.7, -7.5 and -7.4 kcal.mol-1) with 1HCK (PDB ID) receptor.