Table 1.

Ligands that bound to M^pro with overall Emodel energy lower than the benchmark ligand (Lig13b). Complexes of ligands in bold were taken further for MD simulation studies.

Ligand	PubChem CID	Glide Score (kcal/mol)	Glide Emodel (kcal/mol)
Pentagastrin	9853654	−12.35	−167.43
α-KI	10129151	−11.02	−137.48
Isavuconazonium	6918606	−10.22	−121.22
Bromocriptine	31,101	−11.23	−112.36
Ceftolozane	53234134	−9.74	−109.84
Cobicistat	25151504	−9.87	−107.83
Delavirdine	5625	−9.63	−98.63
Atazanavir-analog	118983632	−8.86	−96.95
Fosamprenavir-analog	68322161	−8.61	−92.01
Nevirapine	71750992	−8.96	−91.65
Lig13b	N/A	−7.68	−75.58