Molecular docking is one of the most esteemed and efficacious structure-based computational methodologies to predict the interactions between drugs and targets at the atomic level . In recent years, researches have substantiated the significant impact of protein conformational flexibility, especially the ligand binding site, on the formation of protein-ligand complex . Hence, we utilize the Induced Fit Docking (IFD) method for predicting the binding mode to estimate the binding energy between target protein and de novo designed molecules .