Table-5.
MM/GBSA profiles of N3, Theaflavin and Ginkgetin in interaction with SARS-CoV-2 Mpro.
| Ligands | ΔGbind |
Enthalpy (ΔGMM) |
Entropy (ΔGPB) |
||||
|---|---|---|---|---|---|---|---|
| Binding free energy (kcal/mol) | van der Waals interactions (kcal/mol) | Coulomb energy (kcal/mol) | Covalent bonding (kcal/mol) | Hbond (kcal/mol) | Lipophilicity (kcal/mol) | Solv_GB (kcal/mol) | |
| N3 | −80.75 | −65.44 | −29.66 | 4.89 | −2.98 | −16.55155505 | 29.85 |
| Theaflavin | −71.33 | −55.52 | −37.35 | 9.09 | −4.39 | −13.29233041 | 33.36 |
| Ginkgetin | −58.52 | −47.86 | −13.85 | 2.22 | −1.15 | −14.08843961 | 19.85 |