Regarding the software packages, GROMACS 2020.3 was used to run the simulations and perform primary stability and binding analyses . Protein topology files were created with the charmm36-jul2021 forcefield, whereas the ligands topology files were created with the official CHARMM General Force Field server (CGenFF). A dodecahedron box was created to contain the system with water molecules represented by the CHARMM-modified TIP3P water model (TIP3P_CHARMM). Furthermore, explicit solvent and periodic boundary conditions were applied, and the system was neutralized by the addition of sodium and chloride ions. Then, The steepest decent method was utilized to perform an energy minimization step of 5,000 steps to optimize the structure's geometry and prevent clashes. Subsequently, an NVT equilibration step was performed for 50,000 steps with position restraints on the ligands and the proteins to optimize the system at 310 °K temperature. Following that, an NPT equilibration step was performed with the same restraints to optimize the system at 1 bar pressure. Finally, the position restraints were released, and the simulation was run for 100 ns with a time step of 2 femtoseconds. The leap-frog integrator was used for the equilibration steps and the simulation run, while for the temperature coupling in the NVT step and the pressure coupling in the NPT step, the modified Berendsen thermostat and Parrinello-Rahman methods were used, respectively.