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. 2019 Nov 12;9:16636. doi: 10.1038/s41598-019-53305-z

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© The Author(s) 2019

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 of ALA to the hPXR LBD. (A) ALA (shown in green stick) and the temple compound hyperforin (shown in grey stick) were docked into the hPXR LBD (shown in ribbon) using the MOE program as described in Methods. (B) ALA formed one hydrogen bond (shown in red dotted line) with GLN 285 and hydrophobic interactions with Met 243/246/323, Phe 288, Trp 299, Leu 324, and His 327. Atoms N, O and S were marked with blue, red and yellow, respectively.