Table 4 MD simulation properties of Ethyl 5-oxo-2-pyrrolidinecarboxylate- Mpro complex and Ethyl 5-oxo-2-pyrrolidinecarboxylate- PLpro complex

1

RMSD protein Backbone (nm)

0.0004952–0.3934001

0.0005053–5.6615124

2

RMSD lig-fit on protein (nm)

0.0005589–8.093586

0.000557–11.5442219

3

RMSF protein Backbone (nm)

0.0433–1.0568

1.4328–6.1267

4

Radius of gyration (nm)

0.229083–0.272896

0.23114–0.27668

5

Solvent Accessible Surface (nm²)

3.056–4.08

3.106–4.155

6

Coul-SR: Protein-LIG (kJ/mol)

-15.46 ± 20.11

-29.50 ± 33.25

7

LJ-SR:Protein-LIG (kJ/mol)

-44.13 ± 34.09

-55.96 ± 22.79

8

Total interaction energy (kJ/mol)

-59.59 ± 27.07

-85.46 ± 28.02