The MD simulation was performed using the Molecular Dynamics package of DS 2.5. The complexes were created with a 10 Å solvation shell of TIP3 water around the protein. Sodium cations were added to each system for neutralization. Minimization using Steepest Descent and Conjugate Gradient were performed at 500 cycles each. Each protein-ligand complex was gradually heated from 0K to 310K over 50 ps, followed by a 200 ps equilibration phase. The production stage was performed for 20 ns using NVT canonical ensemble and trajectory frames were saved every 20 ps. SHAKE algorithm was applied to immobilize all bonds involving hydrogen atoms throughout the MD simulation. Long-range electrostatics were treated with PME method. Time step was set to 2 fs for all MD stages. The temperature coupling decay time for the Berendsen thermal coupling method was 0.4 ps. Post processing of the trajectory was performed using Analyze Trajectory module. Torsion angles of each bond were also monitored through DS 2.5. LIGPLOT [109] was used to generate schematic diagrams of protein-ligand interactions for each candidate and control in H1 and N1.