Table 3 Binding free energy (ΔGbind) estimated by MM-PBSA for the simulated Mpro systems in complexes with the proposed peptides and with the reference ligand (N3). The more negative the value, the better.

From: A hybrid evolutionary and structural method for AI-guided peptide inhibitor design using AlphaFold and Rosetta

Free Energy

MM/PBSA (Kcal/mol)

Source

Mpro-AGVAKAKAV

– 20,71

This study

Mpro-VAKAKAV

– 23,97

This study

Mpro-WWTWTPFHLLV

– 16.97

30

Mpro-LTINWQKYFNT

– 19.85

31

Mpro-N3

– 8,88

32