The 20ns Molecular Dynamics (MD) simulation of metabolite lactate (PubChem CID: 91435), and acetate (PubChem CID: 175) with acetyl-CoA synthetase (PDB ID: 2P2F) was performed with the help of Desmond software to confirm the binding stability and strength of the complex (48). Desmond has inbuilt functions to add pressure, volume system, temperature, and many functionalities to accomplish protein-ligand binding. Ligand-protein complex was plunged into a water-filled orthorhombic box of 10 Å spacing. The conformational changes upon binding of ligands with acetyl-CoA synthetase were recorded by using the 1000 trajectories frames generated during the 20ns MD simulation and the Root Mean Square Deviation (RMSD) was calculated to reveal the binding stability of lactate and acetate.