Fig. 5.

Binding of rupintrivir with the main protease of SARS-CoV2. (A) The red white and blue surface area depict negative, neutral and positive charged surface respectively on the main protease. Rupintrivir is shown in green sticks while the co-crystallized ligand is shown in maroon. (B) The docking of rupintrivir in MD snapshots of the receptor (average docking score −10.58). (C) The hydrogen bonding interactions (dotted lines) between rupintrivir (green sticks) and active site residues of main protease (N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide, cyan sticks). (D) Binding pose comparison of rupintrivir (green sticks) with co-crystallized ligand (maroon sticks). The receptor residues are shown in cyan sticks. The dotted line shows hydrogen bond interaction with the receptor. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)