Computer Aided Molecular Docking Studies on Diarylsulfonylureas as Potential Anticancer Agents

Abstract

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 o 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.