Table 1.

Inhibition coefficient (KI) and different energy values of the ligands as obtained through the docking with 3H1X using AUTODOCK4.2

Molecules	Rank	Kl (μM)	Intramolecular energy (kcal/mol)	Internal energy (kcal/mol)	Torsional energy (kcal/mol)	Binding energy (kcal/mol)
1	1_1	74.69	− 9.21	0.19	3.58	− 5.63
	2_1	131.66	− 8.87	− 0.83	3.58	− 5.29
	3_1	160.42	− 8.76	− 0.55	3.58	− 5.18
	3_2	388.60	− 8.23	− 0.60	3.58	− 4.65
	4_1	249.63	− 8.49	− 0.80	3.58	− 4.91
2	1_1	290.50	− 7.80	− 0.59	2.98	− 4.83
	2_1	295.25	− 7.80	− 0.23	2.98	− 4.82
	3_1	368.95	− 7.67	− 0.35	2.98	− 4.68
	3_2	375.14	− 7.66	− 0.66	2.98	− 4.67
	4_1	504.85	− 7.48	− 0.70	2.98	− 4.50
3	1_1	9.21	− 8.66	− 0.12	1.79	− 6.87
	1_2	10.95	− 8.56	− 0.14	1.79	− 6.77
	1_3	20.45	− 8.19	− 0.20	1.79	− 6.40
	2_1	10.76	− 8.57	0.30	1.79	− 6.78
	2_2	32.88	− 7.91	− 0.25	1.79	− 6.12
4	1_1	91.64	− 7.90	− 0.50	2.39	− 5.51
	2_1	115.41	− 7.76	− 0.54	2.39	− 5.37
	2_2	178.43	− 7.50	− 0.25	2.39	− 5.11
	3_1	233.02	− 7.34	− 0.49	2.39	− 4.96
	4_1	282.48	− 7.23	− 0.73	2.39	− 4.84
5	1_1	18.62	− 9.44	− 0.74	2.98	− 6.45
	2_1	34.87	− 9.06	− 1.44	2.98	− 6.08
	3_1	79.36	− 8.58	− 1.11	2.98	− 5.59
	4_1	84.09	− 8.54	− 1.29	2.98	− 5.56
	5_1	142.00	− 8.23	− 1.11	2.98	− 5.25
6	1_1	81.41	− 7.67	− 0.18	2.09	− 5.58
	2_1	333.24	− 6.83	− 0.88	2.09	− 4.74
	3_1	349.47	− 6.80	− 0.61	2.09	− 4.72
	4_1	456.35	− 6.65	− 0.16	2.09	− 4.56
	5_1	480.47	− 6.62	− 0.60	2.09	− 4.53
7	1_1	8.56	− 8.70	− 0.29	1.79	− 6.91
	1_2	11.47	− 8.53	− 0.31	1.79	− 6.74
	1_3	13.87	− 8.42	− 0.15	1.79	− 6.63
	2_1	69.00	− 7.47	− 0.38	1.79	− 5.68
	3_1	74.44	− 7.42	− 1.23	1.79	− 5.63
8	1_1	27.26	− 8.02	− 0.63	1.79	− 6.23
	1_2	38.61	− 7.81	− 0.82	1.79	− 6.02
	2_1	118.32	− 7.15	− 1.50	1.79	− 5.36
	3_1	128.14	− 7.10	− 1.36	1.79	− 5.31
	4_1	171.61	− 6.93	− 1.29	1.79	− 5.14
9	1_1	13.88	− 8.12	− 0.6	1.49	− 6.63
	2_1	45.30	− 7.42	− 0.32	1.49	− 5.93
	2_2	58.17	− 7.27	− 0.32	1.49	− 5.78
	3_1	51.53	− 7.34	− 0.51	1.49	− 5.85
	3_2	58.36	− 7.27	− 0.48	1.49	− 5.78
IMN	1_1	22.90	− 7.52	− 0.66	1.19	− 6.33
	2_1	24.65	− 7.48	− 0.70	1.19	− 6.29
	2_2	27.00	− 7.43	− 0.68	1.19	− 6.23
	3_1	27.26	− 7.42	− 0.66	1.19	− 6.23
	3_2	32.31	− 7.32	− 0.69	1.19	− 6.13