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.

From: Inhibition activity of a traditional Chinese herbal formula Huang-Lian-Jie-Du-Tang and its major components found in its plasma profile on neuraminidase-1

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

  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.
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