Journal: Scientific Reports

Article Title: The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitors

doi: 10.1038/s41598-021-88630-9

Figure Lengend Snippet: SAXS data and fits. Top panels : SAXS experimental data of SARS-CoV-2 M pro without inhibitors and best theoretical fits obtained by GENFIT software , (solid black and white lines). Each panel reports a dataset obtained at the same temperature, as shown in the top left corner, and at different nominal protein concentration \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_\circ $$\end{document} C ∘ . Bottom panels : SAXS data of M pro at fixed concentration \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_\circ $$\end{document} C ∘ =30 \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\mu $$\end{document} μ M in the presence of inhibitors. Each panel reports the curves at the same temperature, shown in the bottom left corner. Red, green, blue, orange, dark-green, cyan and magenta refers to inhibitor 1 , 2 , 3 , 4 , 5 , 6 and 7 , respectively. Thin and thick lines refer to inhibitor concentrations \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{\mathrm{I}}$$\end{document} C I of 30 and 60 \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\mu $$\end{document} μ M, respectively. Subsequent curves are multiplied by a factor 3.0 for clarity. Solid black and white lines are the best fits obtained by GENFIT .

Article Snippet: Top panels : SAXS experimental data of SARS-CoV-2 M pro without inhibitors and best theoretical fits obtained by GENFIT software , (solid black and white lines).

Techniques: Software, Protein Concentration, Concentration Assay

Journal: Scientific Reports

Article Title: The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitors

doi: 10.1038/s41598-021-88630-9

Figure Lengend Snippet: Thermodynamic parameters resulting from the global fit of SAXS data for SARS-CoV-2 M pro without inhibitors at different temperatures and concentrations.

Article Snippet: Top panels : SAXS experimental data of SARS-CoV-2 M pro without inhibitors and best theoretical fits obtained by GENFIT software , (solid black and white lines).

Techniques:

Journal: Scientific Reports

Article Title: The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitors

doi: 10.1038/s41598-021-88630-9

Figure Lengend Snippet: IFD results for the seven selected inhibitors compared with the 13b compound.

Article Snippet: Top panels : SAXS experimental data of SARS-CoV-2 M pro without inhibitors and best theoretical fits obtained by GENFIT software , (solid black and white lines).

Techniques:

Journal: Scientific Reports

Article Title: The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitors

doi: 10.1038/s41598-021-88630-9

Figure Lengend Snippet: Left : percent inhibition data of SARS-CoV-2 M pro as a function of the concentration of inhibitor 2 (green points) and 7 (magenta points). Best fits with the Hill equation are shown as solid lines. Right : correlation map between the catalytic activity, represented by the RFU slope m , and dimer dissociation capability, measured by the dissociation constant \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$K_D$$\end{document} K D at \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$30^\circ $$\end{document} 30 ∘ C, of the seven SARS-CoV-2 M pro inhibitors at \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$C_{\mathrm{I}}=60$$\end{document} C I = 60 \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\mu $$\end{document} μ M.

Article Snippet: Top panels : SAXS experimental data of SARS-CoV-2 M pro without inhibitors and best theoretical fits obtained by GENFIT software , (solid black and white lines).

Techniques: Inhibition, Concentration Assay, Activity Assay

Journal: Scientific Reports

Article Title: The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitors

doi: 10.1038/s41598-021-88630-9

Figure Lengend Snippet: Top panel : common thermodynamic fitting parameters of the analysis of SAXS data for SARS-CoV-2 M pro samples with inhibitors. Middle and bottom panels : dissociation constants derived by the analysis of SAXS data for SARS-CoV-2 M pro samples with inhibitors.

Article Snippet: Top panels : SAXS experimental data of SARS-CoV-2 M pro without inhibitors and best theoretical fits obtained by GENFIT software , (solid black and white lines).

Techniques: Derivative Assay