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. 2019 Nov 25;9:17464. doi: 10.1038/s41598-019-53945-1

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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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Pharmacophore feature of BXA for binding to CEN as estimated by MD simulation. Red feature: Hydrogen bond acceptor (lone pair), Blue feature: Hydrogen bond donor, Orange feature: Aromatic ring, (A) The BXA binding site in CEN with important residues represented as sticks, BXA and pharmacophore feature. (B) The pharmacophore feature of BXA is displayed.