MD studies of the protein-ligand complexes were performed using Desmond (version 2021-1, Schrödinger, New York, NY, USA) with the OPLS 2005 forcefield. The most representative docking pose for each ligand was used as a starting point to initiate the MD simulations. The complexes were prepared with the System Builder Utility in a buffered orthomobic box (10×10×10 Å), using the transferable intermolecular potential with a 3-point model for water (TIP3P). The complexes were neutralized and NaCl was added in a 0.15 M concentration. Complexes were minimized in three stages. In the first stage, water-heavy atoms were restrained with a force constant of 1000 kcal mol -1 Å -2 (during 100 ps); for the second stage, backbones were constrained with a 10 kcal mol -1 Å -2 (during 100 ps); and for the third stage, the systems were minimized with no restraints (during 100 ps). The three minimization stages were generated using the default parameters.