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The calculated interaction energies and the binding free energy for compound 11 and Sinefungine complexes with SARS COV-2 2′-O-methyltransferase.
| Complex | ΔEbinding (kj/mol) | ΔEElectrostatic (kj/mol) | ΔEVander Waal(kj/mol) | ΔEpolar solvation (kj/mol) | SASA(kJ/mol) |
|---|---|---|---|---|---|
| Compound 11 | –296.95 ± 17.53 | –102.82 ± 17.45 | –263.40 ± 20.09 | 98.58 ± 14.92 | –23.31 ± 0.99 |
| Sinefungin | –260.86 ± 16.41 | –94.13 ± 15.74 | –218.08 ± 19.54 | 71.68 ± 13.97 | –20.33 ± 1.04 |
