Molecular Docking of Potential Inhibitors for Influenza H7N9

Table 3

The energies for the binding between the small molecules and A/Shanghai/1/2013 neuraminidase.

Molecules	RMSD ()	(vdW + Hbond + desolv) energy (kcal/mol)	Electrostatic energy (kcal/mol)	Total internal energy (kcal/mol)	The best docking energy (kcal/mol)	Inhibition constant (nM)
Oseltamivir carboxylate	—	−4.22	−3.94	−9	−6.91
Quercetin	1.09	−6.17	−1.34	−11.03	−9.24	168.62
Chlorogenic acid	0.83	−6.98	−2.42	−12.8	−9.82	63.6
Oleanolic acid	0.42	−4.36	−4	−10.11	−9.51	106.11
Baicalein	0.73	−6.57	−3.28	−16.23	−10.23	27.11