Molecular docking study was performed on a series of 24 Thiazolidinediones MM1-MM24 as potential epiderma1 growth factor receptor (EGFRR) inhibitors. The docking technique was applied to dock a set of representative compounds within the active site region of 1M17 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 1.34A 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 thiazolidinediones with 1M17 binding site region and explain the importance of R substitution on thiazolidinedione basic nucleus.
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