Table 3. Docking Results of 4c, 5d, 4g, 7b, 7d, 12a, and 13b with the Receptor of 4dk7.

cmpd	ligand moiety	receptor site	interacting residues (type of interaction)	distance (Å)	E (kcal/mol)	docking score (kcal/mol)
4c	S 1	O ALA 359 (A)	H-donor	3.91	–0.7	–5.9269
	6-ring	CB MSE 423 (A)	π–H	4.20	–1.0
5d	S 15	OE1 GLU 355 (A)	H-donor	3.56	–2.2	–4.5118
4g						–6.3130
7b	6-ring	OH TYR 97 (A)	π–H	4.70	–0.8	–7.6102
7d	O 40	NZ LYS 91 (A)	H-acceptor	2.87	–3.0	–7.6825
	N 58	CA VAL 87 (A)	H-acceptor	3.18	–1.2
	6-ring	CB PRO 82 (A)	π–H	4.21	–0.6
12a						–7.2737
13b						–7.2510