Table 11.
Best docking results for 6 ligands with selected proteins with respect to minimum hydrogen bond distance.
| Compound ID | Proteins | Binding Energy (kcal/mol) | Residues involved in H-bonding | H-bond distance (Å) | Inhibition constant (µM) |
|---|---|---|---|---|---|
| 91 (CCR) | abl1 | − 6.14 | Val92 | 3.49 | 31.55 |
| max | − 5.29 | Lys153 | 2.79 | 133.59 | |
| 3 | myc | − 4.48 | Glu935 | 4.91 | 518.26 |
| p731DXS | − 4.90 | Asp41 | 2.95 | 255.75 | |
| 88 | myb | − 6.49 | Gln274 | 2.83 | 17.49 |
| blm5LUP | − 4.87 | Glu377, Arg407, Cys380 | 2.85, 3.66, 4.96 | 268.77 | |
| UBS109 (CL) | myb | − 7.41 | Lys587 | 3.07 | 3.72 |
| EF31 | pcna | − 6.76 | Glu124, Glu25 | 3.32, 3.20 | 11.00 |
| Bisacurone | top3a | − 4.52 | Tyr377, Asn406 | 3.11, 5.20 | 483.90 |
CCR Curcuma caesia Roxb., CL Curcuma longa L.
Bold Compounds 91, 3, and 88 showing best binding efficacy against abl1,max;myc, p73; and myb respectively.