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. Author manuscript; available in PMC: 2024 Jul 14.
Published in final edited form as: ACS Infect Dis. 2023 Jun 30;9(7):1372–1386. doi: 10.1021/acsinfecdis.3c00125

Figure 2. Principal component analysis of vdW interactions show distinct modes of nirmatrelvir and ensitrelvir binding.

Figure 2.

A) Primary component analysis of potent compounds (IC50 < 1 uM) based on strength of van der Waals interactions. PCA data was grouped on three clusters. Nirmatrelvir and ensitrelvir are in clusters 1 and 2 respectfully. B) Heat map based on strength of van der Waals interactions between inhibitor and Mpro residues. C) Strength of van der Waals interactions between Mpro residues and nirmatrelvir (PDB 7RFS) 3 or ensitrelvir (PDB 7vu6) 18 mapped to structure.