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. 2020 Sep 5;89:107372. doi: 10.1016/j.compbiolchem.2020.107372

Fig. 1.

Fig. 1

Molecular docking of ritonavir, α-ketoamide 13b, and SRT1720 to the active site of SARS-CoV-2 main protease. Compound structures are shown in A). B) depicts the compounds docked to the active site of the monomer using Glide, with hydrogen bond forming residues highlighted. Blind docking was performed using Autodock Vina in C), with binding affinities of the top compound and number of poses in the active site (brown surface representation) shown. D) Docking to the active site of the dimer using Glide.