Table 1.
Comparison of binding energy (kJ/mol) between major AS-binding sites on BSA
| Binding site | Componentsa
|
||||
|---|---|---|---|---|---|
| ΔEvdw | ΔEele | ΔGpolar | ΔGnonpolar | ΔGbind | |
| AS1 | −29.8±9.2 | −1,744.3±40.1 | 1,510.7±29.7 | −9.3±0.5 | −272.7±21 |
| AS2 | −38.4±18.3 | −985.2±141.2 | 970±162.4 | −6.8±2.8 | −60.4±26.5 |
| AS3 | −5±8.6 | −718.5±252.8 | 698.8±232 | −16.2±4.1 | −40.9±57.6 |
| AS8 | −26.0±10.1 | −939±49.3 | 910.8±57.9 | −21.1±3.9 | −75.2±14.6 |
Notes:
a
Evdw, van der Waals energy; Eele, electrostatic energy; Gpolar, polar solvation energy; Gnonpolar, the nonpolar solvation energy; Gbind, the binding free energy; Gbind, Evdw + Eele + Gpolar+ Gnonpolar. The sum of Gpolar and Gnonpolar represents the solvation free energy.
Abbreviations: AS, albuterol sulfate; BSA, bovine serum albumin.