Computer Aided Molecular Docking Studies on Diarylsulfonylureas as Potential Anticancer Agents

Molecular docking study was performed on a series of 28 Diarylsulfonylureas LD1-LD28 as potential cyclin-dependent kinase 2 (CDK2) inhibitors. The docking technique was applied to dock a set of representative compounds within the active site region of 3PY1 using Molegro Virtual Docker v 5.0. For these compounds, the binding free energy (kcal/mol) was determined. The docking simulation clearly predicted the binding mode that is nearly similar to the crystallographic binding mode with 1.02A RMSD. Based on the validations and hydrogen bond interactions made by R substituents were considered for evaluation. The results avail to understand the type of interactions that occur between diarylsulfonylureas with 3PY1 binding site region and explain the importance of R substitution on diarylsulfonylurea basic nucleus.