Table 3. Calculated Binding Affinities (kcal/mol) for the Analyzed Complexes of SAs with PRa,b.
| complex | ΔGGBSAPR1 | ΔGPBSAPR1 | ΔGGBSAPR2 | ΔGPBSAPR2 | ΔGGBSAPR | ΔGPBSAPR |
|---|---|---|---|---|---|---|
| CSA–PR | –32.1 | –12.55 | –24.16 | –0.43 | –56.26 | –12.98 |
| HSA–PR | –28.95 | –8.69 | –24.38 | –5.42 | –53.34 | –14.11 |
ΔGGBSAPR = ΔGGBSA + ΔGGBSAPR2.
ΔGPBSAPR = ΔGPBSA + ΔGPBSAPR2.