Molecular Docking of Potential Inhibitors for Influenza H7N9

Table 2

The energies for the binding between the small molecules and A/Anhui/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	—	−7.24	−3.46	−11.47	−9.38	132.26
Quercetin	0.38	−6.69	−1.27	−11.2	−9.41	126.87
Chlorogenic acid	0.33	−10.24	−3.11	−15.21	−12.23	1.09
Oleanolic acid	0.81	−6.18	−2.2	−11.79	−11.2	6.19
Baicalein	0.38	−8.69	−3.3	−18.95	−11.45	4.02