Figure 2 | Scientific Reports

Figure 2

From: Mechanistic investigation of SARS-CoV-2 main protease to accelerate design of covalent inhibitors

Figure 2

(A) Violin plots of the distribution of the docking score against the MPRO target of the ester and acrylamide warheads, and those from other warheads (chloroacetaamides, nitriles, disulfides, maleimides, and pyrodines), whereby higher values imply more favorable covalent binding. (B) the proposed electrophilic addition to CYS145 is shown for the acrylamide and ester warhead selected for used in our covalent workflow.

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