Table 2.

Binding free energies of Mpro-ligand complexes.

Conformer	ZINC code	Drug	ΔG (kcal/mol)
Mpro_412	ZINC000003917708	Daunorubicin	−138.8
Mpro_0	ZINC000052955754	Ergotamine	−119.2
Mpro_412	ZINC000003780800	Amrubicin	−117.5
Mpro_0	ZINC000053683151	Bromocriptine	−116.7
Mpro_412	ZINC000084402690	Meclocycline	−115.1
Mpro_0	ZINC000003995616	Ergoloid	−109.1
Mpro_837	ZINC000095618575	Ketotifen-N-Glucuronide	−89.0
Mpro_412	ZINC000095618916	N-Trifluoroacetyladriamycin	−46.2
Mpro_412	ZINC000014880001	5α Reductase Inhibitor	−31.0
Mpro_412	ZINC000031290884	Lorazepam Glucuronide	−1.1
Mpro_837	ZINC000031290884	Lorazepam Glucuronide	−0.5
Mpro_837	ZINC000084386263	Indomethacin Glucuronide	11.9
Mpro_837	ZINC000096015174	Glycyrrhizinate Dipotassium	36.1