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. 2022 Feb 21;23(4):2392. doi: 10.3390/ijms23042392

Figure 2.

Figure 2

Rational design of peptidomimetic molecules as SARS-CoV-2 3CLPro inhibitors. (A) Scheme of the TPM design with the P1–P4 chemical groups labeled (the chemical structural formula of TPM16 was shown as an example). (B) Structural model of the lead compound 13b bound with 3CLPro (PDB ID: 6Y2F). The interactions between the P2 cyclopropyl group and the M49/M165 residues and the interactions between the P3 pyridone ring and the Q189 residue are illustrated in the middle panel (van der Waals interactions represented as spheres). 13b and TPM bound 3CLPro with similar modes in the superimposed model (lower panel). (C) Chemical structures of TPM1, 5, 10, 16, and 19.