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. 2017 Nov 14;7:15549. doi: 10.1038/s41598-017-15733-7

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Molecular docking simulation shows the favorable binding positions of potent neuraminidase-1 inhibitors from the plasma profile of Huang-Lian-Jie-Du-Tang with lower binding free energy and proper distances (more than 1 Å) to water molecules in the ligand-binding cavity of H1N1 neuraminidase (PDB ID 3B7E). The 3D diagrams display the interactions of (A) zanamivir (re-docked pose, in purple sticks; crystallographic pose, in yellow sticks), (B) baicalein (in cyan sticks), (C) berberine (in green sticks), (D) Coptisine (in purple sticks), (E) Epiberberine (in yellow sticks), (F) Geniposide (in dull-red sticks), (G) Jatrorrhizine (in white sticks), (H) Oroxylin A (in blue sticks), (I) Oroxylin A 7-O-β-D-glucuronide (in ginger sticks), (J) Palmatine (in green sticks), (K) Phellodendrine (in purple sticks), (L) Wogonin (in dull-red sticks), and (M) Wogonoside (in blue sticks) to H1N1 neuraminidase with labeled amino residues responsible for generating binding free energy. Surfaces represent amino residues responsible for hydrophobic contacts with ligands. Blue lines with respective distances represent H-bonding between ligands and amino acid residues.