Table 2.

Logarithm of binding free energy (kal/mol) of active compounds from the plasma profile of Huang-Lian-Jie-Du-Tang in the ligand-binding pocket of H1N1 neuraminidase (PDB ID 3B7E) with or without water molecules.

Ligands	H1N1 without water molecules	H1N1 with water molecules
Baicalein	−8	−7.6
Baicalin	−8.8	—
Berberine	−7.4	−7.2
Coptisine	−8.5	−7.7
Epiberberine	−7.8	−6.9
Geniposide	−7.1	−7.1
Jatrorrhizine	−7.4	−7.4
Oroxylin A	−7.5	−7.4
Oroxylin A 7-O-β-D-glucuronide	−8.4	−7.7
Palmatine	−7.1	−6.8
Phellodendrine	−6.8	−6.8
Wogonin	−7.9	−7
Wogonoside	−8.5	−7.4
Sialic acid	−6.8	−6.5
MUNANA#	−7.1	—
Zanamivir*	−8.1	−8.1

^#2-O-4-Methylumbelliferyl-4,7,8,9-tetra-O-acetyl-N-acetyl-alpha-D-neuraminic acid methyl ester, neuraminidase substrate; *neuraminidase inhibitor, positive control in the crystal structure; −: not observed.