Evaluating Andrographolide as a Potent Inhibitor of NS3-4A Protease and Its Drug-Resistant Mutants Using In Silico Approaches

Table 4

Ligand-protein interaction with docking scores.

Protein	Compound name	Lead-IT (docking)
		Lead-IT score	H-bond	Amino acid	Amino acid atom	Ligand atom	H-bond length (Å)
Wild-type HCV protease	Andrographolide	−15.0862	3	SER138	HN	O5	1.99421
				SER139	HN	O3	2.17439
				HIS57	NE2	H55	1.719
	Asunaprevir	−3.7159	5	GLY41	HE21	O8	1.6653
				HIS57	HD2	O6	2.12614
				GLY58	HA1	O6	3.07324
				GLY137	HA1	O7	2.76771
				ARG155	O	H92	2.73609
R155K	Andrographolide	−15.2322	6	SER138	HN	O5	2.44552
				SER139	HN	O3	2.29348
				ALA157	O	H53	1.79921
				HIS57	NE2	H55	2.17054
				LYS136	HA	O5	2.5112
				GLY137	HA1	O3	3.09817
	Asunaprevir	−2.6431	6	TYR105	HH	O10	2.87824
				LEU106	HN	O3	1.83884
				SER125	HN	O11	2.00467
				LEU104	O	H95	1.59587
				SER101	HB2	CL1	2.96175
				SER125	O	H80	2.7483
D168A	Andrographolide	−13.9072	6	SER138	HN	O5	2.27611
				SER139	HN	O3	2.20946
				ALA157	O	H53	2.59575
				HIS57	NE2	H55	1.6014
				LYS136	HA	O5	2.20148
				SER139	HB2	O3	3.02411
	Asunaprevir	−5.4149	8	GLN41	HE21	O8	1.65812
				HYS57	O	H97	1.55407
				HYS57	HD2	O6	2.06801
				LYS136	HE21	O10	2.77644
				GLY137	HA1	O7	2.87646
				ARG155	O	H80	3.0789
				ARG155	O	H92	2.76844
				GLY137	HN	06	2.64645