Table 4.

Expensive molecular docking scores and MM-GBSA binding energies for DB02388 and Darunavir in complex with SARS-CoV-2 main protease (M^pro).

Drug Name/Code	Docking Score (kcal/mol)	Calculated MM-GBSA binding energy (kcal/mol)							Binding Features (Hydrogen bond length in Å)
		ΔEVDW	ΔEele	ΔEGB	ΔESUR	ΔGgas	ΔGSolv	ΔGbinding
DB02388	−11.74	−63.78	−10.93	31.58	−6.54	−74.70	25.03	−49.67	GLU166 (2.10 Å), TYR54 (2.19 Å), ASP187 (2.11 Å)
Darunavir (DB01264)	−8.19	−47.37	−15.12	33.82	−6.15	−62.50	27.67	−34.83	GLU166 (1.94 Å, 2.88 Å), LEU167 (1.96 Å)