Table 4.

Calculated and Observed Vitality Values for Protease Inhibitors for WT and Mutant HCV Protease with Relative Binding Free Energies in kcal/mol

inhibitors		ΔΔGdrug(obs)	ΔΔGdrug(cal)	ΔΔGTS(obs)	ΔΔGTS(cal)	ln(γm/γn) (obs)	ln(γm/γn) (cal)
telaprevir	WT	–	–	–	–	–	–
	R155K	2.37	0.03	–i	0.03	i	0.0
	A156T	3.58	2.96	−0.10	1.70	6.17	2.11
	D168A	−0.15	−0.04	1.53	1.02	−2.82	−1.78
	R155Q.	1.93	0.42	1.68	0.09	0.42	0.55
	D168V	−0.80	−1.67	−0.20	2.17	−1.01	−6.44
asunaprevir	WT	–	–	–	–	–	–
	R155K	2.37	0.09	–	−4.19	–	0.10
	A156T	3.28	1.84	−0.10	1.70	5.66	0.23
	D168A	4.15	1.40	1.53	1.02	4.38	0.64
danoprevir	WT	–	–	–	–	–	–
	R155K	3.02	2.61	i	−1.89	i	7.55
	A156T	2.18	3.43	−0.10	−0.22	3.82	6.12
	D168A	3.16	3.66	1.53	−0.90	2.72	7.65
vaniprevir	WT	–	–	–	–	–	–
	R155K	3.95	2.73	i	−1.59	i	7.25
	A156T	4.20	2.80	−0.10	0.08	7.21	4.56
	D168A	4.87	4.93	1.53	−0.60	5.59	9.28

ⁱObserved values not known.