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. 2021 Dec 30;11:24494. doi: 10.1038/s41598-021-03569-1

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© The Author(s) 2021

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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Principal component analysis of the mh-Tyr docked complexes with (a) C3G, (b) EC, (c) CH, and (d) ARB inhibitor against the (e) apo-mh-Tyr protein. The instantaneous conformations of mh-Tyr protein are colored from blue to red through white color in order of time (0–100 ns) in the respective scatter plots, which signify the periodic jumps at different intervals of the 100 ns MD simulation. Images were generated using default parameters in Bio3d package (Released version 2.4–1; http://thegrantlab.org/bio3d/)⁵¹ under R environment (R version 4.0.4; http://mirror.fcaglp.unlp.edu.ar/CRAN/)⁵².