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. 2023 Dec 4;13:21404. doi: 10.1038/s41598-023-48398-6

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© The Author(s) 2023

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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2D schematic diagrams of the ligand atoms interacting with target proteins. The ligand atoms of carvedilol and its metabolites interacting with target protein RdRp (PDB ID: 6XQB) were analyzed, respectively. (A) The complex of RdRp and carvedilol. (B) The complex of RdRp and 1-hydroxyl carvedilol. (C) The complex of RdRp and 3-hydroxyl carvedilol. (D) The complex of RdRp and 4-hydroxyl carvedilol. (E) The complex of RdRp and 5-hydroxyl carvedilol. (F) The complex of RdRp and 8-hydroxyl carvedilol. (G) The complex of RdRp and O-desmethyl carvedilol. Labeled numbers stand for the percentages of contributions of atoms for the binding within 100 ns simulation time range.