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. 2020 Dec 1;10:20927. doi: 10.1038/s41598-020-77700-z

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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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This panel summarizes the recognition pathway of Nelfinavir against the SARS-CoV-2 main protease. (A) Nelfinavir conformation sampled in the last frame of the SuMD trajectory (cyan-colored molecule). The residues surrounding the binding site are reported in pink color. (B) Distance between the ligand center of mass (Cm) and the catalytic binding site of the M^pro during the SuMD simulation. (C) Interaction Energy Landscape describing the protein–ligand recognition process; values are arranged according to the distances between ligand and protein target mass centers. (D) Dynamic total interaction energy (electrostatic + vdW) computed for most contacted M^pro residues.