Fig. 4: Mechanism of myricetin and its derivatives reacting with GSH or Cys145 of the SARS-CoV-2 3CLpro. | Nature Communications

Fig. 4: Mechanism of myricetin and its derivatives reacting with GSH or Cys145 of the SARS-CoV-2 3CLpro.

From: Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease

Fig. 4

a Proposed myricetin-GSH reaction pathway in aqueous solution (Nu: H2O (neutral pH) or OH- (alkaline pH)). b Relative free energy profiles for the adduction of GSH or cysteine with o-quinone of myricetin, 7-O-methyl myricetin, and baicalein under different conditions (black: GSH in neutral pH solution, red: GSH in alkaline pH solution, blue: Cys145 in the SARS-CoV-2 3CLpro). Values are given in kcal/mol. c The geometric difference between the transition states of myricetin and 7-O-methyl myricetin. Myricetin is shown in green sticks, compound 3 in orange sticks, and catalytic residues (His41 and Cys145) in palecyan sticks. Distances (angstrom) shown in dash lines suggest the existence of intermolecular interactions.

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