It was then upgraded with 0.15 M to reflect physiological conditions. At a temperature and pressure of 300 K and 1.01325 bar, respectively, an appropriate quantity of counter sodium (Na+) and chloride (Cl-) ions were utilized to neutralize the complete simulation model system. The entire system was reduced by the minimization tool in the Desmond Maestro interface using the default values of 1.0 kcal/mol, a 2000-iteration maximum, and a convergence threshold. Lastly, the selected docked complexes were subjected to molecular simulation at 100 ns with default settings using the OPLS-2005 force field (Schrodinger).