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. 2022 Feb 22;16:4. doi: 10.1186/s13036-022-00284-x

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© The Author(s) 2022

Open AccessThis 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/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data.

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Fig. 2 — Stability analysis (A) RMSD values for the Nsp4–compound complexes. Flexibility analysis (B) RMSF values for the Nsp4–compound complexes over the final 30 ns of the simulations. Compactness (C) Rg, and Solvent accessible surface area analysis (D) SASA values for the final 30 ns of the simulations. Black, red, green, blue, orange, and violet colours represent Nsp4, Nsp4-ZINC38167083, Nsp4-ZINC16919178, Nsp4-ZINC08792350, Nsp4-ZINC01510656, and Nsp4-ZINC08877407, respectively. E Changes in the number of hydrogen bonds in each respective complex according to data from the final 30 ns of the simulations. Red, green, blue, orange, and violet colour represent Nsp4-ZINC38167083, Nsp4-ZINC16919178, Nsp4-ZINC08792350, Nsp4-ZINC01510656, and Nsp4-ZINC08877407 respectively