Table 6 Predicted binding free energies (kcal mol−1) and individual energy terms, calculated from molecular dynamics simulation through the MM/GBSA protocol for LmDHODH complexes.
From: Screening of the antileishmanial and antiplasmodial potential of synthetic 2-arylquinoline analogs
Compounds | Calculated free energy decomposition (kcal mol−1) | |||
|---|---|---|---|---|
ΔGbinding | ΔEvdW | ΔEelect | ΔEpot | |
4a | − 22.32 ± 0.13 | − 33.10 ± 0.16 | 15.43 ± 0.07 | − 17.66 ± 0.12 |
4b | − 25.73 ± 0.08 | − 31.52 ± 0.09 | 10.02 ± 0.03 | − 21.49 ± 0.07 |
4c | − 21.13 ± 0.13 | − 29.29 ± 0.16 | 12.19 ± 0.08 | − 17.09 ± 0.12 |
4d | − 30.05 ± 0.08 | − 37.33 ± 0.08 | 11.88 ± 0.03 | − 25.44 ± 0.08 |
4e | − 11.42 ± 0.12 | − 16.73 ± 0.16 | 7.10 ± 0.06 | − 9.62 ± 0.10 |
4f | − 18.59 ± 0.19 | − 25.35 ± 0.20 | 10.43 ± 0.07 | − 14.92 ± 0.17 |
