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a Free energy of binding (ΔGBind), b molecular mechanics potential energy (ΔEMM), c polar solvation energy (ΔGPolar) under ΔGPB and d Non-polar solvation energy (ΔGNon-polar or ΔGSASA) under ΔGPB between the protein and ligand during the simulation was calculated using g_mmpbsa tool. Calculations were performed on the 100 ns trajectories at the interval of every 1 ns. In all the figures, the black line represents SARS-CoV-2 Mpro -N3 complex and red lone represents SARS-CoV-2 Mpro -ECG
