Table 1.
Physicochemical and tubulin binding attributes of noscapine, 9-hydroxy methyl and 9- carbaldehyde oxime analogue of noscapine.
| S.No. | Physicochemical and tubulin Properties | Noscapine | 9-Hydroxy methyl analogue of noscapine | 9-Carbaldehyde oxime analogues of noscapine |
|---|---|---|---|---|
| 1 | Binding Energy (KJ/mol) | −10.20 | −10.73 | −10.83 |
| 2 | Inhibitory Constant (KI) (µM) [Temp = 298.15 K] | 17.8 | 43.7 | 31.9 |
| 3 | Molecular formula | C22H23NO7 | C23H25NO8 | C23H24N2O8 |
| 4 | Molecular weight | 413.15 | 443.16 | 456.15 |
| 5 | Number of HBA | 8 | 9 | 10 |
| 6 | Number of HBD | 0 | 1 | 1 |
| 7 | MolLogP | 2.36 | 1.54 | 2.16 |
| 8 | MolLogS | −2.99 (in Log(mols/L)) 423.39 (mg/L) | −2.74 (in Log(mols/L)) 811.87 (mg/L) | −3.30 (in Log(mols/L)) 227.16 (mg/L) |
| 9 | MolPSA | 64.77 A2 | 81.57 A2 | 93.47 A2 |
| 10 | MolVol | 412.13 A3 | 443.05 A3 | 451.60 A3 |
| 11 | Nos. of stereocentres | 2 | 2 | 2 |