Table 2.
Molecular docking of dasatinib (3), neoambrosin (1), and damsin (2) to the c-Src kinase domain.
Compound | Lowest binding energy (kcal/mol) | Pki (μM) | AA involved in H-bonds |
---|---|---|---|
Dasatinib | –9.85 ± 0.03 | 0.06 , <0.00 | Thr338, Met341 |
Neoambrosin | –7.23 ± <0.00 | 4.99 , <0.00 | Asp404 |
Damsin | –7.25 ± 0.01 | 4.8 , 0.01 | Asp404 |
Shown are lowest binding energy, predicted inhibition constant (Pki), and amino acids (AA) involved in hydrogen bonding. Each docking experiment has been repeated three times.