Table 1.
Most favorable docking score and number of binding modes found in molecular docking of ibuprofen to albumin. Selection from first to second stage was performed by a clustering procedure with a cutoff of 2.5 Å in the RMSD of atomic positions of ibuprofen.
| Subdomain | Site | Docking score [kcal/mol] | Binding modes | |
|---|---|---|---|---|
| Selection 1st stage | Selection 2nd stage | |||
| IA-IIA | FA2 | –6.0 | 1 | 1 |
| IB | FA1 | –6.5 | 3 | 1 |
| IIA | DS1 | –6.4 | 64 | 11 |
| IIA-IIB | FA6 | –7.0 | 90 | 10 |
| IIA-IIIA | PCdown | –7.1 | 21 | 6 |
| IIIA | DS2 | –7.5 | 42 | 5 |
| IIIA-IB | PCup | –6.1 | 7 | 2 |
| IIIB | FA5 | –6.5 | 12 | 2 |
| Total binding modes | 240 | 38 | ||