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Docking scores and binding free-energies of virodhamine and kynuramine with MAO-A and -B X-ray crystal structures.
| Compounds | GlideScore (kcal/mol) | Binding free-energy | ||
|---|---|---|---|---|
| (MM-GBSA) (kcal/mol) | ||||
| MAO-A | MAO-B | MAO-A | MAO-B | |
| Virodhamine | −10.17 | −11.26 | −33.97 | −48.00 |
| Kynuramine | Not determined | −7.67 | Not determined | −36.71 |
