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 | −14.5 | 692.7 | |
C29 | −14.4 | 626.7 | |
C30 | −11.2 | 560.6 | |
C31 | −16.3 | 638.7 | |
C32 | −15.8 | 704.7 | |
C33 | −16.7 | 652.7 | |
C34 | −16.8 | 640.7 |
a,bSee the footnote of Table 1.