Table 6.
Molecular mechanics generalized born surface area (MM-GBSA) binding free energy calculation of estragole and linalool in complex with PPA and PPL.
| Contributions | PPA (kcal/mol) | PPL (kcal/mol) | ||
|---|---|---|---|---|
| estragole | linalool | estragole | linalool | |
| ΔE ele | –6.53 | –4.66 | –5.04 | –4.12 |
| ΔE vdw | –19.41 | –18.58 | –15.41 | –14.54 |
| ΔE MM | –25.94 | –23.24 | –20.45 | –18.66 |
| ΔG p | 8.86 | 10.5 | 8.48 | 6.54 |
| ΔG np | –3.26 | –4.01 | –3.92 | –1.62 |
| ΔG sol | 5.6 | 6.49 | 4.56 | 4.92 |
| ΔG tol | –20.34 | –16.75 | –15.89 | –13.74 |
Note: ΔGtol is the sum of molecular mechanics energy (ΔEMM) and solvation free energy (ΔGsol). Both ΔEMM and ΔGsol are further divided into internal energy (ΔEint), electrostatic energy (ΔEele), and van der Waals (ΔEvdw) energy in the gas phase, and polar (ΔGp) and non-polar (ΔGnp) contributions to the solvation free energy.