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. 2019 Oct 22;9:15155. doi: 10.1038/s41598-019-51691-y

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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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In vitro and in silico studies of the physical interaction between human FABP4 and bindarit. Displacement of [³H]-arachidonic (a) and [³H]-oleic acid (b) from the binding site of human FABP4 by bindarit. Displacement curves were fit to a one-site model with Ki values of 19 μM and 60 μM for arachidonate and oleate, respectively. The graphed points represent the means ± S.D. of 2 independent experiments, each performed in triplicate. (c) Bindarit has a binding mode similar to that of ibuprofen in the active site of human FABP4. Grey: residue Phe57, involved in the binding of small molecules. (d) 2D plot representation of the bindarit’s interactions with amino acid residues in the fatty acid binding pocket of the human FABP4.