Table 1.

Total free energy values calculations of the “protein-ligand” complexes at each binding site through MM-GBSA.

Ligand	ΔG (kcal mol−1)
	Mpro	S Protein 1st Binding Site	S Protein 2nd Binding Site	S Protein 3rd Binding Site
Curcumin	−47.5 ± 4.0	–	–	–
Quercetin	−33.8 ± 5.2	–	−41.0 ± 6.1	–
Rosmarinic acid	−45.2 ± 3.6	−41.2 ± 4.4	−41.0 ± 3.8	−40.4 ± 9.1
Salvianolic acid b	–	−56.5 ± 4.9	−42.6 ± 5.8	−35.3 ± 5.1