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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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Surface plot and 2D interaction map of protein–ligand interactions of (A, D) ACE2-Grazoprevir (B, E) TMPRSS2-Grazoprevir and (C, F) RdRP-Grazoprevir complexes. (G) ACE2-Paritaprevir (H) TMPRSS2-Paritaprevir (I) RdRP-Paritaprevir complexes showing best fit conformation having the highest binding energy selected for each protein, for our further studies, out of all the conformations generated. Grazoprevir is shown in space filled representation in the the top pannel. Key residues that are reported to be critical either for SARS-CoV-2-host interactions and/or the catalytic activity of these proteins are displayed in yellow and the ones not interacting yet important are displayed in blue. Proteins and ligands are shown in cartoon and ball & stick representations respectively in middle and lower pannel.