Table 2.

Binding-free energy and individual energy components calculated using MM/GBSA method for M^pro-complex with Lig13b, Isavuconazonium, α-KI and Pentagastrin.

Mpro-complex	Energy components (kcal/mol)
	ΔEvdW	ΔEele	ΔEgas	ΔEsol	ΔGbind
Lig13b	−37.20	−14.51	−51.71	23.59	−28.13
Isavuconazonium	−54.10	−261.52	−315.62	269.94	−45.68
α-KI	−49.58	−18.74	−68.31	23.53	−44.78
Pentagastrin	−52.60	−46.95	−99.55	64.71	−34.84