Table-6.
MM/GBSA profiles of K36, Theaflavin and Ginkgetin in interaction with the Omicron variant of the SARS-CoV-2 Mpro protein.
| 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) | |
| K36 | −19.39 | −15.41 | −7.35 | 0.38 | −0.54 | −3.72 | 7.36 |
| Theaflavin | −36.14 | −27.11 | −21.79 | 3.33 | −2.00 | −8.43 | 20.87 |
| Ginkgetin | −41.54 | −32.73 | −11.45 | 2.47 | −0.93 | −8.93 | 13.20 |