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. 2021 Jul 5;11:13859. doi: 10.1038/s41598-021-92622-0

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© The Author(s) 2021

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Results of virtual screening targeting P. aeruginosa and S. aureus DnaK proteins. (A) Distribution of binding energies plotted via Matplotlib³² against screened compounds. Top binders with good pharmacological properties, namely (B) Catechin, (C) Eplerenone, and (D) Oritin-4-beta-ol, generated using UCSF ChimeraX³³. P2Rank predicted binding pockets were colored in green for visualization of ligands (magenta) binding to the receptor DnaK proteins (brown), with active sites (yellow) labelled. (E) Intermolecular hydrogen bonds tabulated with active residues listed.