Table 3.
Binding energy of ibuprofen complexed with albumin determined by using alchemical free energy calculations. Free energy values ΔGb > –1.4 kcal/mol are reported in parentheses, and values extending up to the positive range are indicated as ≥ 0.0 kcal/mol.
| Binding energy [kcal/mol] | ||
|---|---|---|
|
| ||
| Site | Charged form | Neutral form |
|
| ||
| DS2 | –18.0 ± 0.6 | –5.5 ± 0.3 |
| –13.8 ± 0.4 | –5.1 ± 0.2 | |
| –11.2 ± 0.2 | –3.6 ± 0.3 | |
|
| ||
| DS1 | –15.4 ± 0.3 | |
| –12.2 ± 0.3 | (≥ 0.0) | |
| –7.2 ± 0.3 | (≥ 0.0) | |
| –6.3 ± 0.4 | (≥ 0.0) | |
|
| ||
| FA6 | –10.4 ± 0.4 | –2.7 ± 0.3 |
| –9.3 ± 0.3 | (≥ 0.0) | |
|
| ||
| FA2 | –10.2 ± 0.4 | (–0.5 ± 0.2) |
|
| ||
| FA1 | –6.0 ± 0.5 | (≥ 0.0) |
| –5.2 ± 0.4 | ||
|
| ||
| FA5 | –4.0 ± 0.4 | (≥ 0.0) |
|
| ||
| PCdown | –3.2 ± 0.4 | (≥ 0.0) |
| (–0.5 ± 0.3) | (≥ 0.0) | |
|
| ||
| PCup | (≥ 0.0) | – |
| (≥ 0.0) | ||
| (≥ 0.0) | ||