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. 2022 Feb 9;12:2145. doi: 10.1038/s41598-022-06104-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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100ns MD simulation studies of aloin isomers with SARS-CoV-2 PLpro. The Fingerprint region and S-score of the two different orientations of aloin A and B with the SARS-CoV-2 PLpro enzyme. Fingerprinting map (Panel-I) and S-score distribution vs time scale (ns) (Panel-II) for aloin A and B with PLpro. (A) Aloin A orientation-1 shows weak interaction with Tyr²⁶⁸ and strong interaction with Glu¹⁶⁷. (B) Aloin A orientation-2 shows interaction with Tyr²⁶⁸, Gln²⁶⁹ and Glu¹⁶⁷. (C) Aloin B orientation-1 shows strong interaction with Try²⁶⁸, Gln²⁶⁹, and Glu¹⁶⁷. (D) Aloin B orientation-2 shows strong interaction with Try²⁶⁸ and Gln²⁶⁹ but not with Glu¹⁶⁷.