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. 2017 Jul 5;7:4653. doi: 10.1038/s41598-017-04748-9

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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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Energy Based Pharmacophore development. (a) Multiple conformations of I-20 (IC₅₀-1 µg/ml) bound to the DNA binding surface of IdeR. (b) Various pharmacophore points in proximity with Ser 37, Pro 39, Gln 43, Arg 27 and Ala 28. (c) 2-D Interaction map of I-20 with various residues of the DNA binding surface of IdeR. (d) Final 5-Point pharmacophore taken for subsequent screening of the drug like database of ZINC. (A16 and A11 refers to Acceptor feature, R48 and R50 refers to Aromatic ring feature and N38 refers to negative ionizable group). (e) 2-D structure of IA-8 3-[3-[5-(1, 3-benzodioxol-5-ylmethyl)-1, 3, 4-oxadiazol-2-yl]phenyl]-1-(o-tolyl) urea with an IC₅₀ of 60 µg/ml.