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. 2022 Jun 22;12:10569. doi: 10.1038/s41598-022-14896-2

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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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The timeline representation of the interactions shows the residues interact with compound 4m in each trajectory frame (more than one specific contact with the ligand is represented by a darker shade of orange) (a). The 3D representation of α-glucosidase in bound-state with compound 4m in two different orientations related to 0–15 ns (b) and 15 to the rest of simulation time (c). The quantity of contacts and the simulation interactions diagram panel in which the stacked bar charts are normalized over the course of the trajectory: some protein residues may make multiple contacts with the ligand (d) (Desmond v5.3).