A study on catalytic and non-catalytic sites of H5N1 and H1N1 neuraminidase as the target for chalcone inhibitors

Applied Biological Chemistry

Table 1 The docking results of 10 chalcone derivatives in the non-catalytic site of H1N1 and H5N1 NA

Compounds	H1N1 NA			H5N1 NA
Compounds	ΔG_bind (kcal/mol)	Residues	Predicted K_i	ΔG_bind (kcal/mol)	Residues	Predicted K_i
1a	− 6.48	ARG118, ARG156, ARG430	17.68 μM	− 7.12	ARG118, ARG156, ARG430	6.02 μM
2a	− 6.92	SER196, VAL203, LYS207	8.50 μM	− 8.31	LEU134, ARG156, ARG430	815.58 nM
3a	− 6.68	SER196, ARG207	12.66 μM	− 8.18	VAL116, ARG118, LEU134, THR135, ARG156, ARG430	1.00 μM
1b	− 6.12	PHE174, SER196	32.71 μM	− 6.34	ARG118, ARG430, THR439	22.58 μM
2b	− 6.18	LYS150, VAL177	29.34 μM	− 7.32	VAL116, GLN136, GLY147, VAL149, HIS155	4.33 μM
3b	− 7.15	VAL116, ALA138, HIS144, ILE149	5.74 μM	− 7.58	VAL116, ARG118, VAL149, ASP151, THR439	2.80 μM
4b	− 7.97	LYS150, VAL177, SER196, ASP199, VAL205	1.44 μM	− 7.89	ARG118, ARG156, ARG430, PRO431	1.65 μM
1c	− 6.72	HIS144, ILE149, THR438	11.82 μM	− 6.53	VAL116, ILE117, ARG118, LEU134, ARG430	18.30 μM
2c	− 6.02	LYS143, HIS144	38.83 μM	− 7.55	ARG118, HIS144, VAL149, ASP151, HIS155, THR439	2.95 μM
3c	− 6.27	HIS144, TYR155	25.18 μM	− 7.94	VAL116, ARG118, LEU134, ARG156, ARG430, PRO431	1.52 μM