Table 3.

Predicted stability and affinity change for clinically identified mutations in dapsone resistant M. leprae strains.

Mutations in chain A of DHPS	mCSM (ΔΔG in kcal/mol)	Prime MM/GBSA* (ΔΔG in kcal/mol)	mCSM-ppi (ΔΔG in kcal/mol)	DynaMut (ΔΔG in kcal/mol)	Overall Impact	Reference
V39I	−0.61	NA	−0.83	0.75	Moderate Impact	[46]
V48G	−2.78	NA	−0.75	−10.00	High Impact	[47]
V48A	−2.24	NA	−0.86	−6.02	High Impact	[47]
V48L	−0.72	NA	−1.23	0.44	Moderate Impact	[47]
V48I	−0.72	NA	−1.23	1.35	Moderate Impact	[47]
V48F	−1.42	NA	−0.87	−1.26	Moderate Impact	[47]
V48D	−2.71	NA	−0.91	−8.69	Moderate Impact	[47]
T53A	−0.59	−3.85	−0.09	0.11	High Impact	[47]
T53S	−0.40	−2.69	−0.24	−1.09	High Impact	[47]
T53V	−0.43	−3.69	−0.04	1.12	High Impact	[48]
T53I	−0.40	0.20	−0.01	2.58	Moderate Impact	[47]
T53P	−0.43	−1.30	−0.04	1.05	High Impact	[47]
T53N	−0.21	−2.89	−0.27	0.87	High Impact	[47]
R54G	−0.52	−9.12	−0.66	−0.11	High Impact	[47]
R54W	−0.26	−26.83	−0.85	−0.25	High Impact	[47]
P55A	−0.48	−2.78	0.03	0.14	Moderate Impact	[47]
P55T	−0.44	−1.17	0.38	−0.14	High Impact	[47]
P55S	−0.44	−3.51	0.34	0.14	Moderate Impact	[47]
P55L	−0.28	−2.77	0.18	1.56	Moderate Impact	[47]
P55H	−0.21	−2.74	0.88	0.50	Moderate Impact	[47]
P55R	0.17	−4.06	0.11	−0.32	Moderate Impact	[47]
T88P	−0.35	NA	−0.20	−1.84	High Impact	[49]
D91H	0.04	NA	0.79	−0.01	Moderate Impact	[49]
R94W	−0.21	NA	−0.83	2.18	Moderate Impact	[49]

*NA = Not applicable. For Prime MM/GBSA, NA indicates that the residue is more than 5 Å from dapsone.