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Components of the MM/GBSA binding energies for PubChem-129-716-607, PubChem-885-071-27 and rutin with SARS-CoV-2 main protease (Mpro) through the MD course of 150 ns.
| PubChem code | Estimated MM/GBSA binding energy (kcal/mol) |
||||||
|---|---|---|---|---|---|---|---|
| ΔEVDW | ΔEele | ΔEGB | ΔESUR | ΔGgas | ΔGSolv | ΔGbinding | |
| Rutin | −41.7 | −32.3 | 51.1 | −5.4 | −74.1 | 45.7 | −28.4 |
| PubChem-129-716-607 | −74.3 | −64.9 | 77.8 | −7.6 | −132.0 | 70.2 | −69.0 |
| PubChem-885-071-27 | −86.1 | −71.2 | 98.0 | −8.9 | −147.8 | 89.0 | −68.1 |
