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

R Bharathi

doi:10.6026/97320630017680

Abstract

A series of pyrimidine were synthesized, characterized and evaluated for their antioxidant properties using the human cyclin-dependent 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.

Highlights

The development of degenerative diseases like atherosclerosis, ischemic heart disorders, ageing, diabetes mellitus, cancer, and many more is largely attributed to oxidative stress [1]
The antioxidant potential of test sample was measured by estimating the reduction in the absorbance of methanolic solution of DPPH A stock solution of DPPH (33mg in 1L) was prepared using methanol and 5ml of this stock solution was added to 1 ml of test at various concentrations (500, 250, 125, 62.5, 31.5μg/ml)
Target molecule was download (*.pdb format) and polar hydrogens were added while water molecules were removed by using AutoDock Tools (ADT)

Summary

Research Article

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Background

Materials and Methods

Results and Discussion

Interacting atoms