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. 2021 Mar 31;11:7307. doi: 10.1038/s41598-021-86712-2

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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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Conformational stability of apo and complex forms of (A, D) ACE2 (B, E) TMPRSS2, and (C, F) RdRP protein. (A, B, C) Backbone-RMSD for protein and all-atom RMSD for Grazoprevir and (C, D, E) Residual RMSF. Profile of apo, complex structures, and Grazoprevir are displayed in red, black, and blue curves , respectively. Locations of key residues are shown by cyan and magenta color symbols for complex and apo states respectively.