Table 6.

MM-GBSA binding free energy change profiles of ligands with SARS-CoV-2-PLpro and SARS-CoV-2-Mpro for docked complexes

Ligand	ΔGBind (kcal/mol)	ΔGCoulomb (kcal/mol)	ΔGHbond (kcal/mol)	ΔGLipo (kcal/mol)	ΔGPacking (kcal/mol)	ΔGvdW (kcal/mol)
Ligands interacting with SARS-CoV-2-PLpro
GRL-0617 (control)	− 67.5637	− 20.1695	− 2.5442	− 26.1400	− 3.1440	− 46.3768
Aspergilline E	− 50.8186	− 17.1949	− 1.24148	− 18.2587	− 0.54685	− 35.848
Cytonic acid A	− 58.9626	− 34.7886	− 2.45573	− 20.7273	− 2.897	− 42.5047
Cytonic acid B	− 55.6721	− 28.8001	− 1.74414	− 25.71	− 3.10166	− 52.1166
4-Dehydroxyaltersolanol A	− 38.3654	− 22.0615	− 3.34432	− 14.1614	− 1.84419	− 31.2361
Ligands interacting with SARS-CoV-2-Mpro
X77 (control)	− 79.8911	− 35.3714	− 1.8857	− 17.6157	− 3.0805	− 59.5617
Cytonic acid A	− 75.3087	− 36.7368	− 4.0966	− 16.7277	− 0.5834	− 58.2717
Cytonic acid B	− 67.6847	− 41.9421	− 3.7410	− 13.1996	− 1.6820	− 54.3987
Asperphenalenone D	− 65.9103	− 24.9700	− 2.4700	− 16.5780	− 1.7280	− 50.2750
Asperphenalenone A	− 50.4602	− 10.6094	− 1.8999	− 11.8471	− 2.2800	− 52.6731

Coulomb, Coulomb energy; Hbond, hydrogen-bonding correction; Lipo, lipophilic energy; Packing, pi-pi packing correction; vdW, Van der Waals energy