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. 2022 Jul 8;12:11585. doi: 10.1038/s41598-022-15181-y

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© The Author(s) 2022

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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Overall interactions of the SARS-CoV-2 PL^pro with inhibitors. Snapshot frames of the simulations displaying relevant interactions between the PL^pro in the presence of the ligands GRL-0617 (A, depicted in sky blue); PLP_Snyder530 (B, magenta), XR8-89 (C, orange) and CPD7 (D, dark brown). 2D structures representations of XR8-89 (E) and CPD7 (F) and frequencies of interactions. PL^pro residues are colored according to the types of atoms in the interacting amino acid residues with the protein carbon, light grey; nitrogen, blue; oxygen, red.