During equilibration and production, a v-rescale thermostat was used for temperature coupling at 300 K and a Parrinello-Rahman barostat for pressure coupling at 1 bar. The particle mesh Ewald (PME) was used to treat long-range electrostatic interactions, with a cut-off distance of 12 Å for electrostatic and van der Waals interactions. Covalent bonds were constrained by LINCS . During simulation, periodic boundary conditions (PBC) were applied in all directions and an integration time step of 2 fs was used throughout the production using the Leap-frog integration algorithm . The stability of the complex was assessed using metrics such as Root Mean Square Deviation (RMSD), Radius of Gyration (Rg), Pose RMSD, and Center of Mass Distance.