Table 2.

Solvation energies of ligands (kcal/mol) and their SARS-CoV-2 protease bound conformations. Total energies for bond stretching are also mentioned.

Compound	PBSA	PBSA with bound receptor	Solvation energy	Solvation energy with bound receptor	Bond stretch energy	Bond stretch energy with bound receptor
NPC474104	−0.8264	−23.2122	−92273.2969	−87545.4531	7.2408	621.4600
NPC173034	−0.6643	−23.3307	−88473.1172	−85025.8203	10.6801	624.8994
NPC476350	−0.7843	−23.3050	−99042.6172	−94307.0703	5.0719	619.2912
NPC472630	−0.8763	−23.3545	−86674.2813	−80113.3750	5.3077	619.5270