Rupintrivir is a promising candidate for treating severe cases of Enterovirus-71 infection

Table 1 Binding free energies (kcal/mol) of Rhinovirus 3C protease and EV71 3C protease complexed with rupintrivir

Receptor		ΔEele	ΔEvdw	ΔGSA	ΔGPB	ΔGGB	-TΔS	ΔGPBSA	ΔGGBSA
Rhino 3C	Mean	-40.70	-64.31	-8.22	64.17	55.67	30.10	-18.96	-27.56
	STD	4.75	3.63	0.37	3.78	3.71	6.26	9.45	9.42
EV71 3C	Mean	-37.74	-60.67	-8.11	66.68	56.24	28.87	-10.76	-21.41
	STD	8.57	3.75	0.16	5.88	5.23	3.85	11.70	11.39

ΔE_ele: Coulombic energy; ΔE_vdw: Van der Waals energy; ΔG_SA: non-polar salvation free energy; ΔG_PB: Poisson-Boltzmann polar solvation energy; ΔG_GB: Generalized-Born polar salvation energy; ΔG_PBSA = ΔE_ele + ΔE_vdw + ΔG_SA + ΔG_PB - TΔS; ΔG_GBSA = ΔE_ele + ΔE_vdw + ΔG_SA + ΔG_GB - TΔS; STD: Standard error of mean values.