Table 3.
Binding affinity of Deguelin and its derivatives with crystal structure of cyclin E receptor.
| Sr. No. | Compound Name | PubChem CID | Binding Affinity (kcal/mol) | Interacting Residues | Bond Type | Bond Distance (A0) |
|---|---|---|---|---|---|---|
| 1 | Deguelin | 107935 | −7.8 | Arg3070 | H-Bond | 1.75 |
| 2 | Deg-32 | 89254848 | −8.8 | Asn2190 Ser2191 Ile2193 Arg3070 |
H-Bond H-Bond H-Bond 2H-Bond |
2.36 2.05 1.83 1.81 and 2.38 |
| 3 | Deg-40 | 71457423 | −8.4 | Ile2193 Arg2217 Arg3070 | H-Bond 2H-Bond 2H-Bond |
2.30 1.97 and 2.30 1.72 and 2.35 |
| 4 | Deg-49 | 68251256 | −8.8 | Arg3070 | 2H-Bond | 1.58 and 1.80 |