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. 2023 May 24;257:115487. doi: 10.1016/j.ejmech.2023.115487

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Fig. 2 — Rational design of non-covalent SARS-CoV-2 M^pro inhibitors. (A) Binding pocket of baicalein in SARS-CoV-2 M^pro (PDB code 6M2N). (B) Detailed binding mode of baicalein complexed with M^pro. The protein is shown in gray cartoon, baicalein in blue sticks, and the selected residues in yellow sticks. Hydrogen bonds are indicated as gray dashes, and water molecule as red sphere. S–π, NH₂–π and π–π stacks are indicated as green dashes. (C) Step-by-step optimization strategy of non-covalent SARS-CoV-2 M^pro inhibitors starting from baicalein.