Table 1. List of Glide docking scores and MM-PBSA-WSAS binding free energies for potential inhibitors binding to SARS-Cov-2 main 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	-	−75.1 ± 0.3	−82.0 ± 0.4	84.0 ± 0.2	−6.5 ± 0.0	−29.8 ± 0.1	−38.8 ± 0.6
Co-crystal ligand (no covalent bond formed)	−9.4	−52.3 ± 0.3	−26.9 ± 0.3	56.3 ± 0.2	−4.8 ± 0.0	−24.1 ± 0.1	−3.6 ± 0.4
Neutral Approved Drugs
DB08889	−8.6	−75.7 ± 0.4	−40.9 ± 0.1	78.3 ± 0.4	−6.0 ± 0.0	−30.4 ± 0.1	−13.8 ± 0.2
DB12329	−8.8	−45.7 ± 0.4	−25.5 ± 0.6	45.0 ± 0.3	−3.4 ± 0.0	−21.8 ± 0.0	−7.7 ± 0.5
DB00385	−9.2	−59.8 ± 0.2	−21.5 ± 0.2	52.8 ± 0.4	−4.6 ± 0.0	−25.9 ± 0.1	−7.2 ± 0.1
DB01601 (Lopinavir)	−9.8	−52.5 ± 0.3	−20.1 ± 0.6	46.6 ± 0.6	−4.6 ± 0.0	−23.9 ± 0.0	−6.6 ± 0.3
DB11574	−9.9	−70.6 ± 0.4	−21.8 ± 0.4	65.6 ± 0.6	−6.4 ± 0.0	−26.6 ± 0.2	−6.5 ± 0.3
Charged Approved Drugs
DB01082 (NC=0)	−8.6	−46.0 ± 0.4	−71.7 ± 1.0	89.4 ± 0.9	−3.8 ± 0.0	−24.2 ± 0.0	−7.9 ± 0.4
DB01082 (NC=2)	−6.9	−33.4 ± 0.6	−280.0 ± 1.6	291.7± 1.3	−3.4 ± 0.0	−21.2 ± 0.1	−3.8 ± 0.5
DB03147 (NC=0)	−10.2	−67.8 ± 0.3	−67.6 ± 0.9	106.6 ± 0.6	−5.0 ± 0.0	−26.3 ± 0.1	−7.5 ± 0.5
DB03147 (NC=−2)	−8.3	−52.9 ± 0.1	123.0 ± 0.3	−74.3 ± 0.5	−4.5 ± 0.0	−23.2 ± 0.1	14.6 ± 0.3
DB11184 (NC=0)	−8.6	−57.4 ± 0.8	−52.2 ± 0.4	82.2 ± 0.3	−4.9 ± 0.0	−25.4 ± 0.1	−6.8 ± 0.3
DB11184 (NC=−4)	−7.4	−50.1 ± 0.4	175.4 ± 1.6	−148.7 ± 0.8	−4.4 ± 0.0	−22.9 ± 0.1	−5.0 ± 0.5
Bio-actives Structurally Similar to Lopinavir
23727975	−8.8	−63.8 ± 0.1	−50.1 ± 0.7	77.91± 0.1	−5.2 ± 0.0	−28.3 ± 0.1	−12.9 ± 0.5
88143175 (NC = 0)	−10.0	−73.9 ± 0.2	−104.5 ± 1.3	148.9 ± 0.9	−6.6 ± 0.0	−30.5 ± 0.0	−5.6 ± 0.6