Table 1. Binding scores (kcal mol-1) of different ligands docked to free and phycocyanobilin (PCB)-bound human serum albumin (HSA; at site IB or IIA), before and after 300 ns of molecular dynamics (MD) simulation.
| Ligand | Binding site | Free HAS before MD | Free HAS After MD | HSA-PCB(IB) after MD | HSA-PCB(IIA) after MD | Diff free HSA after MD—HSA-PCB(IB) after MD | Diff free HSA after MD—HSA-PCB(IIA) after MD |
|---|---|---|---|---|---|---|---|
| Warfarin | IIA | -8.8 | -7.5 | -7.0 | ------ | -0.5 | ------ |
| Indomethacin | IB | -8.4 | -7.4 | ------ | -6.7 | ------ | -0.7 |
| IIA | -8.2 | -6.9 | -6.9 | ------ | 0.0 | ------ | |
| Bilirubin | IB | -9.8 | -7.5 | ------ | -8.3 | ------ | 0.8 |
| IIA | -8.3 | -7.6 | -6.1 | ------ | -1.5 | ------ | |
| Fusidic acid | IB | -8.8 | -7.4 | ------- | -6.8 | ------ | -0.6 |
| IIIB | -6.5 | -5.3 | -4.7 | -5.3 | -0.6 | 0.0 | |
| Thyroxine | IIA | -6.4 | -6.0 | -5.7 | ------ | -0.3 | ------ |
| IIIA | n/a | -6.4 | -5.3 | -4.4 | -1.1 | -2.0 | |
| IIIB | -5.3 | -5.4 | -3.6 | -5.0 | -1.8 | -0.4 | |
| Hemin | IB | -8.2 | -7.8 | ------ | -6.6 | ------ | -1.2 |
| Diazepam | IIIA | n/a | -6.9 | -7.2 | -6.3 | 0.3 | -0.6 |
| Ibuprofen | IIB | -6.8 | -6.2 | -6.8 | -6.8 | 0.6 | 0.6 |
| IIIA | -5.9 | -6.1 | -6.5 | -6.4 | 0.4 | 0.3 | |
| Azapropazone | IB | -8.1 | -7.3 | ------ | -6.8 | ------ | -0.5 |
| IIA | -8.1 | -7.2 | -6.3 | ------ | -0.9 | ------ | |
| Diclofenac | IB | -7.3 | -7.0 | ------ | -6.1 | ------ | -0.9 |
| IIA | -8.1 | -6.2 | -6.4 | ------ | 0.2 | ------ | |
| IIB | -7.2 | -6.6 | -7.1 | -6.9 | 0.5 | 0.3 | |
| Myristic acid | IIA | -5.9 | -5.3 | -5.3 | ------ | 0.0 | ------ |
| IB | -6.0 | -5.6 | ------ | -4.4 | ------ | -1.2 | |
| IA | -4.4 | -4.2 | -4.3 | -4.6 | 0.1 | 0.4 | |
| IIB | -5.6 | -4.9 | -5.2 | -5.8 | 0.3 | 0.9 | |
| IIIA | -6.0 | -5.4 | -5.6 | -5.1 | 0.2 | -0.3 | |
| IIIB | -3.8 | -4.4 | -4.8 | -4.5 | 0.4 | 0.1 | |
| PCB | IB | -10.2 | -8.9 | ------ | -8.7 | ------ | -0.2 |
| IIA | -10.0 | -8.5 | -8.1 | ------ | -0.4 | ------ |