Figure 8
From: Mechanistic investigation of SARS-CoV-2 main protease to accelerate design of covalent inhibitors
Proposed reaction mechanisms of (A) NSP fragment, (B) activated ester, and (C) acrylamide inhibitor candidates based on the simulations. (D) Free energy profiles from the free enzyme with the substrate (E:S state for the NSP) or with the inhibitors (E:I) to the enzyme–substrate (E-S) or enzyme-inhibitor (E-I) complex of three substrates used in this study, which are relative to the energy of E:I state (①).
