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. 2017 Nov 27;7:16374. doi: 10.1038/s41598-017-12562-6

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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 analysis of baicalein to the binding site of MD-2. Baicalein was docked into the hydrophobic pocket of human MD-2 using MOE as described in the Methods. (A) The three-dimensional binding pose of baicalein (shown in purple sticks) and LPS (shown in dark grey sticks) in the binding pocket of human MD-2 (shown in green sphere). Among 50 output docking poses, 2 binding conformations were indicated to have the highest docking score: docking mode (B) of baicalein (shown in purple sticks) and 2D-interaction schematic diagram (C) in the first binding site of MD-2 (shown in ribbon), in which baicalein formed one hydrogen bond with Arg90 and three arene-H interactions with Ile80, Phe121 and Lys122; docking mode (D) of baicalein (shown in purple sticks) and 2D-interaction schematic diagram (E) in the second binding site of MD-2 (shown in ribbon), in which baicalein formed two arene-H interactions with Ile63 and Phe76.