. 2020 Aug 26;53:100721. doi: 10.1016/j.drup.2020.100721

Table 5.

The best 14 compounds identified by the structure-based virtual screening approach against the SARS-CoV-2.

DrugBank ID	3CLpro (-8.83)^a	ACE2 (-10.29)^a	ACE2/spike (-7.25)^a	RdRp (-11.54)^a	DRUG NAME
DB03632	−7.29	−9.50	−6.97	−10.65	Argifin
DB01329	−7.82	−6.31	−4.77	−11.54	Cefoperazone
DB00430	−7.66	−8.84	−4.81	−11.07	Cefpiramide
DB01415	−6.92	−8.88	−4.03	−10.07	Ceftibuten
DB09050	−7.91	−9.15	−6.53	−10.74	Ceftolozane
DB08995	−6.85	−6.86	−6.12	−8.07	Diosmin
DB11633	−6.85	−5.56	−5.30	−7.18	Isavuconazole
DB00722	−6.85	−6.68	−5.30	−9.88	Lisinopril
DB00157	−7.79	−8.64	−6.79	−9.69	NADH
DB11871	−7.72	−8.57	−6.41	−8.23	PF-00610355 (investigational)
DB121383	−7.20	−7.24	−5.25	−10.72	PF-03715455 (investigational)
DB14761	−6.96	−7.47	−3.98	−9.91	Remdesivir
DB12846	−7.31	−8.65	−5.96	−8.14	Reproterol
DB01698	−7.81	−6.76	−4.54	−9.58	Rutin

2D representation, DrugBank code, drug name and Glide score (G-Score) values of the best 14 compounds identified by the structure-based virtual screening approach against the SARS-CoV-2 main protease (3CL-PR), polymerase (RdRp) and the host ACE2 enzyme, alone and complexed to the viral spike glycoprotein. The compounds are in alphabetical order.

This value indicates the absolute best G-score value for each analyzed target and is expressed in kcal/mol.