Table 1.
Potential pan-IRF1/8-DBD; IRF1-DBD specific and IRF8-DBD specific inhibitors.
| Ligand | IRF1-BS | IRF8-BS | CBAV | IRF1 | IRF8 |
|---|---|---|---|---|---|
| LBPV | LBPV | ||||
| pan-IRF1/8-DBDa | |||||
| ZINC03838704 | 7.736 | 7.7377 | −0.0017 | 0.4/0.3 | 0.4/0.35 |
| ZINC19368515 | 7.4603 | 7.4238 | 0.0365 | 0.2/0.25 | 0.3/0.35 |
| ZINC31156634 | 8.514 | 8.4656 | 0.0484 | 0.25/0.15 | 0.5/0.15 |
| IRF1-DBD SPECIFICb | |||||
| ZINC20112987 | 12.6694 | 7.8452 | 4.8242 | 0.75 | 0.4 |
| ZINC08623925 | 11.0354 | 6.611 | 4.4244 | 0.9 | 0.4 |
| ZINC20112989 | 12.6045 | 8.3569 | 4.2476 | 1.0 | 0.8 |
| IRF8-DBD SPECIFICc | |||||
| ZINC95910680 | 7.4184 | 11.6812 | 4.2628 | 0.3 | 0.85 |
| ZINC35465373 | 4.7842 | 8.144 | 3.3598 | 0.2 | 0.75 |
| ZINC85542529 | 3.6799 | 6.6869 | 3.007 | 0.35 | 0.7 |
Comparative docking characteristics: pgeom algorithm, CBAV and LBPV of top selected compounds from Natural Products screen bound to IRF1- and IRF8-DBD domain. In silico calculations were performed by Surflex-Dock 2.6. BS, binding score; CBAV, comparative binding score value; LBPV, ligand binding pose variation.
a
CBAV(pan-IRF1/8) = BS(IRF1) – BS(IRF8).
b
CBAV(IRF1spec) = BS(IRF1) – BS(IRF8).
c
CBAV(IRF8spec) = BS(IRF8) – BS(IRF1).