Table 3.

The per-residue decomposition energy (kcal/mol) for important key amino acid residues of SARS-CoV-2 PLpro protein bound with proposed compounds.

Key amino acid residues	per-residues interaction energies (kcal/mol)
	PC000550	PC000361	PC000558	PC000573	GRL0617
Asp164	−1.676	−0.141	−1.706	−2.239	−1.521
Pro247	−0.811	−1.318	−0.413	−0.064	−1.093
Pro248	−0.928	−2.505	−1.923	−1.958	−1.884
Tyr268	−2.257	−1.669	−2.107	−1.151	−1.568
Gln269	−0.071	−0.059	−0.235	−1.932	−1.042
Cys270	−0.013	−0.011	−0.132	−0.599	−0.037
His272	−0.018	−0.035	−0.252	−0.313	−0.098
Tyr273	−1.904	−2.017	−2.301	−0.060	−1.024
Asp286	−0.503	−0.003	−0.002	−0.002	−0.002
Asp302	−1.853	−1.886	−0.328	−0.346	−0.748