Table 1. List of Glide docking scores and MM-PBSA-WSAS binding free energies for potential inhibitors binding to COVID-19 protease (in kcal/mol).

PubChem IDs are listed for the two bio-actives. The entropic contribution was estimated using T of 298.15 K.

Compound Name	Docking Score	ΔEEEL	ΔEVDW	ΔGPB	ΔGSA	TΔS	ΔGbind
Co-crystal ligand covalently bonds to sulfur of CYS145	-	−75.13 ± 0.27	−81.97 ± 0.39	84.01 ± 0.23	−6.47 ± 0.02	−29.75 ± 0.14	−38.79 ± 0.64
Co-crystal ligand (no covalent bond formed)	−9.40	−52.28 ± 0.27	−26.90 ± 0.30	56.32 ± 0.15	−4.82 ± 0.04	−24.14 ± 0.05	−3.55 ± 0.36
Neutral Approved Drugs
DB08889	−8.56	−75.66 ± 0.41	−40.93 ± 0.09	78.31 ± 0.42	−5.97 ± 0.02	−30.43 ± 0.07	−13.82 ± 0.20
DB12329	−8.75	−45.70 ± 0.39	−25.46 ± 0.55	45.00 ± 0.28	−3.40 ± 0.01	−21.82 ± 0.04	−7.73 ± 0.52
DB00385	−9.19	−59.84 ± 0.23	−21.49 ± 0.21	52.85 ± 0.41	−4.55 ± 0.01	−25.86 ± 0.07	−7.16 ± 0.13
DB01601 (Lopinavir)	−9.77	−52.46 ± 0.33	−20.09 ± 0.63	46.58 ± 0.56	−4.59 ± 0.02	−23.93 ± 0.01	−6.63 ± 0.28
DB11574	−9.89	−70.57 ± 0.36	−21.78 ± 0.41	65.64 ± 0.64	−6.38 ± 0.01	−26.57 ± 0.17	−6.53 ± 0.31
Charged Approved Drugs
DB01082 (NC=0)	−8.61	−45.99 ± 0.35	−71.69 ± 0.95	89.35 ± 0.88	−3.78 ± 0.02	−24.19 ± 0.04	−7.92 ± 0.41
DB01082 (NC=2)	−6.88	−33.35 ± 0.56	−279.99 ± 1.55	291.70 ± 1.28	−3.41 ± 0.03	−21.24 ± 0.09	−3.82 ± 0.52
DB03147 (NC=0)	−10.22	−67.82 ± 0.26	−67.58 ± 0.92	106.61 ± 0.62	−5.00 ± 0.01	−26.31 ± 0.06	−7.48 ± 0.53
DB03147 (NC=−2)	−8.30	−52.86 ± 0.05	123.04 ± 0.26	−74.27 ± 0.51	−4.49 ± 0.01	−23.22 ± 0.06	14.65 ± 0.29
DB11184 (NC=0)	−8.64	−57.38 ± 0.82	−52.20 ± 0.36	82.23 ± 0.29	−4.86 ± 0.01	−25.38 ± 0.06	−6.82 ± 0.26
DB11184 (NC=−4)	−7.44	−50.10 ± 0.35	175.38 ± 1.59	−148.74 ± 0.82	−4.45 ± 0.02	−22.90 ± 0.06	−5.00 ± 0.52
Bio-actives Structurally Similar to Lopinavir
23727975	−8.84	−63.78 ± 0.10	−50.11 ± 0.66	77.91 ± 0.10	−5.16 ± 0.01	−28.28 ± 0.09	−12.86 ± 0.51
88143175 (NC = 0)	−10.05	−73.93 ± 0.24	−104.49 ± 1.29	148.93 ± 0.86	−6.64 ± 0.02	−30.48 ± 0.04	−5.65 ± 0.62