Computational Virtual Screening of Sulfonylurea chalcones as New Class of 5-Lipoxygenase Inhibitors by Molecular Docking Studies

Abstract

Molecular docking study was performed on a series of 25 sulfonylureachalcones VS1-VS25 as potential 5-lipoxygenase (5-LO) inhibitors. The docking technique was applied to dock a set of representative compounds within the active site region of 3V99 (5-LO) using Molegro Virtual Docker v 4.0. 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 1.17A 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 designed ligands with 3V99 binding site region and explain the importance of R substitution on sulfonylureachalcone basic nucleus.