Table 7. Molecular Docking Data.

	ligand	receptor	interaction	distance	E (kcal/mol)	S (kcal/mol)	inhibition constant (Ki) (μM)
6b	N 5	MET 207	H-donor	3.02	–1.50	–8.72	0.41
	O 9	CYS 112	H-acceptor	2.82	–0.10
	O 9	ASN 274	H-acceptor	2.71	–0.80
	O 17	LEU 191	H-acceptor	3.06	–2.50
	O 24	ASN 193	H-acceptor	3.25	–1.00
4b	N 3	GLY 306	H-acceptor	3.74	–0.70	–6.81	2.23
	O 8	THR 190	H-acceptor	3.51	–0.90
4f	N 1	HIS 244	H-donor	3.44	–0.80	–7.41	3.76
	O 10	ILE 251	H-acceptor	3.61	–0.70
	O 10	THR 254	H-acceptor	3.29	–0.70
4g	N 1	HIS 244	H-donor	3.42	–2.30	–7.72	3.89
	C 8	MET 207	H-donor	3.54	–0.90
	O 10	MET 207	H-donor	3.37	–0.20
	O 10	ASN 274	H-acceptor	3.27	–1.20
4m	N 6	ASN 193	H-acceptor	3.25	–1.50	–7.39	7.77
	O 19	GLY 306	H-acceptor	3.34	–0.90
	6-ring	ALA 111	pi-H	3.89	–0.60
4d	O 4	ASN 247	H-acceptor	3.45	–1.20	–6.98	10.34
	O 9	GLY 209	H-acceptor	3.52	–0.80
4c	O 15	CYS 112	H-acceptor	3.64	–0.70	–6.34
	N 5	GLY 186	H-donor	3.39	–2.30
	O 9	GLY 186	H-acceptor	3.70	–0.70
6a	O 3	ALA 111	H-acceptor	3.63	–0.70	–7.77	2.05
	O 3	CYS 112	H-acceptor	3.07	–1.00
	O 3	GLY 306	H-acceptor	3.32	–2.00
	O 16	ASN 274	H-acceptor	3.14	–1.00
	O 22	ASN 247	H-acceptor	3.11	–1.80
4k	O 4	GLY 306	H-acceptor	3.81	–0.70	–6.42	19.96
	O 10	CYS 112	H-acceptor	2.98	–0.80
4j	O 4	GLY 306	H-acceptor	3.68	–0.80	–6.09	34.81
	O 10	ASN 193	H-acceptor	3.13	–2.50
4h	N 1	HIS 244	H-donor	3.00	–1.20	–7.05	6.90
	O 10	MET 207	H-donor	3.31	–0.30
	O 10	ASN 274	H-acceptor	3.37	–0.70
6c	O 20	CYS 112	H-acceptor	3.17	–0.90	–6.19	29.41
	O 20	GLY 306	H-acceptor	2.94	–3.30
4e	O 7	HIS 244	H-donor	2.72	–2.20	–5.74	62.80
	C 11	CYS 112	H-donor	3.73	–0.80
	N 12	PHE 304	H-donor	2.96	–3.20
4a	O 6	GLY 306	H-acceptor	3.03	–2.50	–5.60	79.51
	O 12	THR 81	H-acceptor	3.27	–1.20
6d	N 20	THR 81	H-donor	3.46	–0.90	–7.12	6.13
	O 25	PHE 304	H-acceptor	3.10	–0.90
	O 26	THR 190	H-acceptor	3.65	–0.60
4i	O 4	GLY 306	H-acceptor	3.46	–0.90	–6.12	33.10
	O 10	THR 81	H-acceptor	3.40	–0.80
	6-ring	ALA 246	pi-H	3.84	–0.60