Table 3. The polar interactions between inhibitors and the key residues (kcal/mol).

Inhibitors	Residues	Polar interaction (Wild)	Polar interaction (R126A)
8ca	R78	−5.93±0.45	−6.20±0.38
	R106	−10.21±0.47	−14.12±0.24
	R126	−21.96±0.72	−0.10±0.05
F8A	R78	−6.08±0.31	−6.99±0.41
	R106	−8.01±0.52	−13.30±0.47
	R126	−20.01±0.66	−0.01±0.07
I4A	R78	−7.56±0.35	−6.45±0.28
	R106	−10.43±0.42	−14.78±0.31
	R126	−23.26±0.51	−0.05±0.04