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Fig. 3 | Journal of Biological Engineering

Fig. 3

From: Targeting the PEDV 3CL protease for identification of small molecule inhibitors: an insight from virtual screening, ADMET prediction, molecular dynamics, free energy landscape, and binding energy calculations

Fig. 3

Stability analysis (A) RMSD values for the PEDV 3CL protease-compound complexes. Flexibility analysis (B) RMSF values for the PEDV 3CL protease-compound complexes over the final 100 ns of the simulations. Compactness (C) Rg, and Solvent accessible surface area analysis (D) SASA values for the final 100 ns of the simulations. Black, red, green, blue, yellow, and maroon colors represent the PEDV 3CL proteases, ZINC38167083, ZINC09517223, ZINC03960761, ZINC04339983, and ZINC09517238, respectively

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Journal of Biological Engineering

ISSN: 1754-1611