Cooperativity between P3, P2, P1 and P1′ residues and downsizing of optimized SARS-CoV-2 Mpro α-ketoamide and ester inhibitor candidatesa.
Compound | Formula: P3–P2–P1–P1′ | ΔΔEint,MMa [kcal mol−1] | M w b [g mol−1] |
---|---|---|---|
C25 |
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−14.5 | 692.7 |
C29 |
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−14.4 | 626.7 |
C30 |
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−11.2 | 560.6 |
C31 |
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−16.3 | 638.7 |
C32 |
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−15.8 | 704.7 |
C33 |
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−16.7 | 652.7 |
C34 |
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−16.8 | 640.7 |
a,bSee the footnote of Table 1.