Table 3.

Docking data for compounds 1- 3 against 3C protease of coxsackievirus B4 and using (PDB ID: 5iyt) as template crystal

Ligand	Receptor	Interaction	Distance	E (kcal/mol)	Scoring
Co-crystal (NZN)					–10.0
S 30	CG1 VAL 210 (A)	H-acceptor	4.26	−0.2
S 30	CG2 VAL 210 (A)	H-acceptor	4.12	–0.2
S 30	OH TYR 327 (A)	H-acceptor	3.18	–2.6
C 4	6-ring TYR 327 (A)	H-pi	4.79	–0.2
6-ring	CE1 HIS 199 (A)	pi-H	3.54	–0.5
6-ring	CE1 HIS 199 (A)	pi-H	4.56	–0.5
6-ring	NE2 HIS 199 (A)	pi-H	3.29	–0.3
6-ring	CG1 VAL 210 (A)	pi-H	4.46	–0.7
Comp. 1					–8.1
N 9	SG CYS 147 (A)	H-donor	3.22	–3.9
6-ring	CA ALA 144 (A)	pi-H	3.47	–0.3
6-ring	N GLY 145 (A)	pi-H	4.04	–0.8
Comp. 2					–8.4
N 12	SG CYS 147 (A)	H-donor	3.19	–3.6
S 30	CB THR 142 (A)	H-acceptor	4.48	–0.4
6-ring	CA ALA 144 (A)	pi-H	3.44	–0.3
6-ring	N GLY 145 (A)	pi-H	4.02	–0.7
Comp. 3					–9.6
C17 23	OG1 THR 142 (A)	H-donor	3.01	–1.1
O28 1	N GLY 145 (A)	H-acceptor	2.75	–2.9
O28 1	N GLN 146 (A)	H-acceptor	3.04	–1.7
O28 1	N CYS 147 (A)	H-acceptor	3.21	–0.6