TABLE 1. Scoring Values of Substrate Binding and New Ligand Binding With Mac1 Domain of SARS-CoV-2.

Compounds	Docking Score (XP) kcal/mol	Docking Score (QPLD) kcal/mol	MM/GBSA energy (XP) kcal/mol	MM/GBSA Energy (QPLD) kcal/mol	RMSD (Å)
ADP-ribose	−7.21	−7.49	−42.38	−51.31	0.058
ZINC08765069	−13.38	−12.86	−71.62	−70.33	0.106
ZINC08792474	−12.89	−13.20	−86.35	−85.55	0.092
ZINC08879336	−12.27	−12.83	−77.90	−81.37	0.068
ZINC08879971	−11.82	−11.88	−68.52	−70.30	0.061
ZINC00897592	−11.17	−11.55	−55.23	−58.69	0.023