Table 2.
The docking results of synthesized compounds with the active site of FoxM1.
| Compound | ΔG binding (kcal/mol) | H-Bond Amino acid (Distance Å) | Electrostatic | Hydrophobic interaction |
|---|---|---|---|---|
| FDI-6 | −2.70 | Asn283(2.582,2.547,3.982), Arg286(2.471,2.981), Ser290(2.954), His287(2.819) | His287 | Leu259, Arg286, His287, Trp308 |
| 1a | −2.31 | Ser290(2.184) | - | Leu259, Arg286, Leu289 |
| 1b | −5.19 | His287(1.843), Ser290(2.025) | - | Leu259, Arg286, Leu289, Trp308 |
| 1c | −4.93 | Arg286(1.670, 1.990), Ser290(2.898) | - | Asn283 |
| 1d | −4.78 | Arg286(1.414, 1.866), His287(1.693) | - | Leu259, Arg286, Trp308 |
| 1e | −3.71 | Arg286(1.685, 1.853), His287(1.960) | - | Arg286, Asn283 |
| 1f | −3.47 | Arg286(1.710, 1.825), His287(1.935) | - | Arg286, Asn283 |
| 1g | −4.91 | Ser290(1.884, 2.379) | - | Leu259, Arg286, Leu289, Trp308 |
| 2a | −3.09 | Ser290(2.00) | - | Leu259, Arg286, Leu289, Trp308 |
| 2b | −4.99 | His287(1.866), Ser290(1.952) | - | Leu259, Arg286, Leu289, Trp308 |
| 2c | −4.74 | Ser290(1.903) | - | Leu259, Arg286Trp308 |
| 2d | −4.81 | Ser290(1.872, 2.593) | - | Leu259, Arg286, Leu289, Trp308 |
| 2e | −3.65 | Arg286(1.595, 1.708) | - | His287 |
| 2f | −5.04 | His287(1.839), Ser290(2.038, 2.813) | - | Leu259, Arg286, Leu289, Trp308 |
| 2g | −4.28 | His287(1.733), Ser290(1.988) | - | Leu259, Arg286, Leu289, Trp308 |
| 3a | −2.77 | Ser290(1.995, 2.731) | - | Leu259, Arg286, Leu289, Trp308 |
| 3b | −4.11 | Arg286(1.666, 1.993), Ser290(2.738) | - | Asn283, His287 |
| 3c | −4.08 | His287(2.560), Arg286(1.745) | - | Asn283, His287 |
| 3d | −4.83 | His287(2.373) | - | His287, Arg286, Asn283 |
| 3e | −4.95 | Ser290(1.955, 2.603) | - | Leu259, Arg286, Leu289, Trp308 |
| 3f | −3.38 | His287(1.662) | - | Arg286, Trp308 |
| 3g | −4.65 | Ser290(2.02, 2.571) | - | Leu259, Arg286, Leu289, Trp308 |
| 4a | −2.30 | - | Arg286 | Leu259, Arg286, His287, Leu289, Asn283 |
| 4b | −3.99 | His287(1.670), Ser290(1.848, 2.480) | - | Leu259, Arg286, Leu289, Trp308 |
| 4c | −3.76 | His287(1.676), Ser290(3.158) | - | Leu259, Arg286, Leu289, Trp308 |
| 4d | −3.68 | His287(2.658), Arg286(1.686, 1.696) | - | Asn283, His287 |
| 4e | −3.48 | Asn283(3.051), His287(1.814) | - | Leu259, Arg286, His287, Leu289, Trp308 |
| 4f | −3.37 | His287(2.326), Arg286(1.734, 1.935) | - | Asn283, His287 |
| 4g | −3.58 | Arg286(1.702, 1.821), Ser290(3.155) | His287 | Asn283, His287, Leu291 |
| 5a | −3.22 | Arg286(2.330, 1.866) | - | Leu259, Arg286, His287, Leu289 |
| 5b | −4.23 | Arg286(1.920, 1.715), Ser290(3.158) | - | Asn283, His287 |
| 5c | −3.63 | Arg286(1.682, 1.899), Ser290(2.881) | - | Asn283, His287 |
| 5d | −4.69 | Arg286(1.662) | - | Asn283, His287 |
| 5e | −4.71 | Ser290(1.764, 2.30) | - | Leu259, Arg286, Leu289, Trp308 |
| 5f | −4.54 | Ser290(1.964, 2.548) | - | Leu259, Arg286, Leu289, Trp308 |
| 5g | −4.28 | Ser290(1.981, 2.612) | - | Leu259, Arg286, Leu289, Trp308 |
| 6b | −3.15 | His287(1.904), Arg286(1.868, 1.802), | His287 | Arg286, His287 |
| 6c | −4.87 | Asn283(2.917), His287(1.704) | His287 | Leu259, Arg286, Leu289, Trp308 |
| 6d | −3.31 | His287 (1.455) | Arg286 | Arg286, His287, Leu289 |
| 6e | −4.08 | Asn283(2.021), Trp308(1.919) | His287 | Leu259, Arg286, Leu289 |
| 6f | −4.7 | Asn283(2.964), His287(1.921) | His287 | Leu259, Arg286, Leu289, Trp308 |
| 6g | −4.65 | His287 (1.693), Trp308(2.084) | His287 | Leu259, Arg286, Leu289, Trp308 |
| 6h | −4.49 | Asn283(3.077), His287(1.842) | His287 | Leu259, Arg286, Leu289, Trp308 |
| 7b | −4.61 | Asn283(2.065), His287(1.709) | His287 | His287, Arg286 |
| 7c | −4.73 | Asn283(2.442) | His287 | Leu259, Arg286, His287, Leu289, Trp308 |
| 7d | −4.91 | His287(2.616) | His287, Arg286 | Leu259, Arg286, His287, Leu289, Trp308 |
| 7e | −4.24 | Asn283(2.728) | His287, Arg286 | Leu259, Arg286, His287, Leu289, Trp308 |
| 7f | −4.32 | Asn283(1.945, 2.822) | His287 | Leu259, Arg286, His287, Leu289, Trp308 |
| 7g | −4.53 | Arg286(2.675), His287(1.909) | His287 | Leu259, Arg286, His287, Leu289, Trp308 |
| 7h | −4.35 | His287 (1.809), Trp308(2.181) | His287 | Leu259, Arg286, His287, Leu289, Trp308 |