Table 4.

Docking data for compounds 1–3, and IFS, against (RNA-dependent RNA polymerase of coxsackievirus B4) ( template (PDB ID: 4y2a)

Ligand	Receptor	Interaction	Distance	E (kcal/mol)	Scoring
Co-crystal (IFS)					– 8.3
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					– 6.3
S 27	CG1 VAL 210 (A)	H-acceptor	4.05	– 0.2
S 27	CG2 VAL 210 (A)	H-acceptor	4.09	– 0.2
S 27	OH TYR 327 (A)	H-acceptor	3.27	– 2.4
6-ring	CE1 HIS 199 (A)	pi-H	3.5	– 0.3
6-ring	CE1 HIS 199 (A)	pi-H	4.47	– 0.4
6-ring	NE2 HIS 199 (A)	pi-H	3.36	– 1
6-ring	CG1 VAL 210 (A)	pi-H	4.42	– 0.6
Comp. 2					–6.5
S 30	NZ LYS 127 (A)	H-acceptor	3.6	– 8.4
S 30	OG SER 184 (A)	H-acceptor	3.25	– 0.9
6-ring	CA SER 292 (A)	pi-H	4.04	– 0.8
6-ring	CA SER 292 (A)	pi-H	4.36	– 0.8
6-ring	N GLY 293 (A)	pi-H	3.7	– 0.6
6-ring	CA GLY 293 (A)	pi-H	3.74	– 0.6
Comp. 3					– 6.9
O 1	CB SER 295 (A)	H-acceptor	3.36	– 0.5
S 37	CG1 VAL 210 (A)	H-acceptor	4.14	– 0.2
S 37	OH TYR 327 (A)	H-acceptor	4.09	– 1.3
6-ring	CG2 VAL 210 (A)	pi-H	3.42	– 0.3