Table 7.

MMGBSA- based binding free energy profile of Sunifiram and compound 3i.

System	Energy components (kcal/mol)
	${\text{ΔE}}_{\mathrm{vdw}}$	${\text{ΔE}}_{\mathrm{ele}}$	${\text{ΔG}}_{\mathrm{gas}}$	${\text{ΔG}}_{\mathrm{sol}}$	${\text{ΔG}}_{\mathrm{bind}}$
Sunifiram	−9.50 ± 7.19	−4.25 ± 6.29	−13.75 ± 11.59	7.32 ± 6.78	−6.43 ± 5.68
3i	−38.21 ± 2.95	−17.58 ± 5.64	−55.80 ± 6.30	25.67 ± 4.38	−30.13 ± 3.09

ΔE_ele: electrostatic energy; ΔE_vdW: van der Waals energy; ΔG_bind: total binding free energy; ΔG_sol: solvation free energy; ΔG: gas phase free energy.