Table 5.

Docking data for compounds 1–3 against the capsid protein of coxsackievirus B4; protein receptor (PDB ID: 6ZCK)

Ligand	Receptor	Interaction	Distance	E (kcal/mol)	scoring
Co-crystal (QFW)					–10.78
O4 26	NH2 ARG 228 (A)	H-acceptor	3.17	–4.7
O5 27	NE ARG 228 (A)	H-acceptor	3.16	–4.6
O4 26	NE ARG 228 (A)	Ionic	3.57	–2.9
O4 26	NH2 ARG 228 (A)	Ionic	3.17	–5
O5 27	NE ARG 228 (A)	Ionic	3.16	–5.1
C16 19	6-ring PHE 236 (B)	H-pi	3.94	–0.9
6-ring	CE2 TYR 67 (A)	pi-H	4.12	–0.5
6-ring	CA THR 235 (B)	pi-H	3.87	–0.5
Comp. 1					–7.93
N 9	OE1 GLN 233 (B)	H-donor	3.11	–3.2
S 27	CB VAL 91 (A)	H-acceptor	3.84	–0.4
S 27	N GLN 93 (A)	H-acceptor	4.1	–2.5
S 27	CB GLN 93 (A)	H-acceptor	3.77	–0.7
6-ring	CB CYS 64 (A)	pi-H	4.86	–0.7
6-ring	OH TYR 67 (A)	pi-H	4.01	–0.3
Comp. 2					–7.96
C 16	OE1 GLN 233 (B)	H-donor	3.49	–0.2
S 30	N CYS 64 (A)	H-acceptor	4.68	–0.8
S 30	OH TYR 230 (A)	H-acceptor	4.61	–0.6
6-ring	CE2 TYR 67 (A)	pi-H	4.72	–0.2
Comp. 3
S 37	CE2 TYR 67 (A)	H-acceptor	3.77	–0.3	–9.53
S 37	NH2 ARG 228 (A)	H-acceptor	4.65	–1.4
C 4	6-ring PHE 236 (B)	H-pi	4.39	–0.6
6-ring	N CYS 64 (A)	pi-H	3.64	–0.3
6-ring	CB CYS 64 (A)	pi-H	3.72	–0.4