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

Hariyono, Pandu; Kotta, Jasvidianto Chriza; Adhipandito, Christophorus Fideluno; Aprilianto, Eko; Candaya, Evan Julian; Wahab, Habibah A.; Hariono, Maywan

doi:10.1186/s13765-021-00639-w

Applied Biological Chemistry

Table 2 The docking results of 10 chalcone derivatives in the catalytic site of H1N1 and H5N1 NA

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

Compounds	H1N1 NA			H5N1 NA
Compounds	ΔG_bind (kcal/mol)	Residues	Predicted K_i	ΔG_bind (kcal/mol)	Residues	Predicted K_i
1a	− 6.37	ARG152, ARG156, ARG225, GLU277, GLU278	21.55 μM	− 5.69	GLU119, ARG152, ARG156, ILE222, SER246	67.9 μM
2a	− 7.71	ARG152, ARG225, THR226, GLU278	2.22 μM	− 6.66	ARG118, ARG152, ILE222, GLY244, SER246, ARG292, ARG371	13.07 μM
3a	− 7.39	GLU119, LYS150, ASP151, ASP152, ARG225, GLU277, GLU278	3.86 μM	− 6.07	ARG118, ARG152, ARG224 THR225, GLU277, TYR347, ARG371, TYR406	35.7 μM
1b	− 7.36	ARG118, ARG152, TRP179, GLU277, GLU278, ARG293	4.03 μM	− 6.26	ARG152, ARG156, ILE222, SER246, TYR406	25.86 μM
2b	− 8.10	ARG118, ARG152, TRP179, GLU277, ARG293, ASN295	1.15 μM	− 6.52	ARG118, ASP151, ARG156, ARG292, TYR347, ARG371	16.63 μM
3b	− 8.34	ARG118, ARG152, ARG156, TRP179, GLU278, ARG293, ASN295	0.772 μM	− 6.41	ARG118, ASP151, ARG156, ARG224, GLU276, ARG277, ARG371	20.05 μM
4b	− 7.13	ARG118, LEU134, LYS150, ASP151, ARG152, ARG293, ASN344	5.91 μM	− 6.88	ARG118, ASP151, ARG156, GLU277, ARG292, TYR347, ARG371	9.04 μM
1c	− 6.57	GLU119, ARG152, ARG156, GLU277, GLU278	15.34 μM	− 5.05	ARG118, ASP151, ARG152, TRP178, ARG224, TYR347, ARG371, ARG430, PRO431	200.37 μM
2c	− 7.49	GLU119, LYS150, ASP151, ARG152, TRP179, ARG293, ASN344, ARG368, TYR402	3.25 μM	− 6.86	ARG118, GLU119, LEU134, ASP151, ARG152, ARG156, ARG224, GLU227, TYR347, ARG371, ILE427, ARG430, PRO431	9.41 μM
3c	− 7.75	ARG118, GLU119, LYS150, ASP151, ARG152, TRP179, ARG293, ASN344, ARG368, TYR402	2.09 μM	− 6.93	GLU119, ARG152, ARG156, ILE222, ARG224, GLY244	8.32 μM

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