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. 2020 Oct 27;10:18412. doi: 10.1038/s41598-020-75361-6

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© The Author(s) 2020

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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Rotenone binds to NAC region of α-syn causing structural compactness. Conformers of α-syn in the absence and presence of rotenone at 0, 10 and 20 ns of MD run (a). α-Syn retains its “candy-cane” structure, whereas in the presence of rotenone, α-syn structure compacts as measured by the radius of gyration (R_g). Compactness of α-syn structure Rg in the presence (b) and absence of rotenone (d). The structural changes in simulation time of 20 ns predicted using Database of secondary structure prediction (DSSP) plots of α-syn alone (c) and bound to rotenone (eSupplementary information: Fig. S3a–c).