Table 5.
Docking energy scores (kcal/mol) derived from the MOE for compounds Vd–f, VIa–c, and the reference ligand Sorafenib.
| Comp. no. | Score | rmsd_refine | E_conf | E_place | E_score1 | E_score2 | E_refine |
|---|---|---|---|---|---|---|---|
| Vd | –7.3974 | 2.6436 | 89.8860 | –55.3257 | –13.3058 | –7.3974 | –30.4426 |
| Ve | –7.9154 | 1.4800 | 118.5701 | –66.3756 | –12.5551 | –7.9154 | –33.5940 |
| Vf | –6.9883 | 1.5306 | 101.3355 | –81.8762 | –11.3026 | –6.9883 | –27.0719 |
| VIa | –7.4371 | 1.3288 | 121.3822 | –71.7816 | –13.2958 | –7.4371 | –20.1583 |
| VIb | –6.7455 | 0.9160 | 103.8081 | –80.8748 | –12.5471 | –6.7455 | –16.9364 |
| VIc | –6.9328 | 1.2209 | 99.4951 | –46.3408 | –11.6422 | –6.9328 | –22.0011 |
| Sorafenib | –11.1354 | 1.0623 | –57.2969 | –94.4447 | –12.8634 | –11.1354 | –69.0130 |
Score: lower scores are more favourable; rmsd_refine: the root mean square deviation of the pose from the docking pose compared to the co-crystal ligand position; E_conf: free binding energy of the conformer; E_place: free binding energy from the placement stage; E_score 1: free binding energy from the first rescoring stage; E_score 2: free binding energy from the second rescoring stage; E_refine: free binding energy from the refinement stage.