Fig. 8.

Molecular docking and dynamic simulation analysis: a–d Compounds D1, D2, D3, and D4 are represented as magenta, yellow, gray, and cyan sticks, respectively. The Mpro protein residues showing interaction with compounds are labeled and displayed as stick model in element colors (carbon colored green, nitrogen colored blue, and oxygen colored red), while interactions are represented by black dashed lines. e–g MDS plots are showing RMSD, RMSF, and Rg of the backbone-atoms of the apo Mpro and its complexes