Table 1.
Bioactivity of the tested compounds (1–3) against liver cancer cell line Hep3B and the related docking results.
| Compound | MTS Relative Values a (Mean ± SD) | Log P b | Drug Score c | Nuclear Factor NF-κB p65 Subunit: E-Value d |
|---|---|---|---|---|
| 1a | 1.05 ± 0.07 | 2.76 | 0.15 | 2.59 × 10−20 |
| 1b | 0.95 ± 0.03 | 4.10 | 0.37 | 4.01 × 10−21 |
| 1c | 0.99 ± 0.06 | 3.17 | 0.36 | 1.12 × 10−16 |
| 1d | 1.06 ± 0.08 | 3.19 | 0.38 | 2.38 × 10−12 |
| 1e | 1.01 ± 0.04 | 3.50 | 0.22 | 7.92 × 10−13 |
| 1f | 1.17 ± 0.05 | 3.50 | 0.36 | 7.92 × 10−13 |
| 1g | 0.71 ± 0.04 | 3.21 | 0.21 | 5.39 × 10−17 |
| 1h | 0.25 ± 0.03 | 3.27 | 0.10 | 8.61 × 10−7 |
| 2a | 1.08 ± 0.06 | 3.18 | 0.15 | 6.20 × 10−17 |
| 2b | 0.82 ± 0.02 | 3.59 | 0.33 | 9.52 × 10−18 |
| 2c | 1.16 ± 0.03 | 3.60 | 0.33 | 1.13 × 10−20 |
| 2d | 1.05 ± 0.08 | 3.61 | 0.34 | 1.01 × 10−15 |
| 2e | 1.05 ± 0.07 | 3.91 | 0.20 | 2.74 × 10−21 |
| 2f | 1.18 ± 0.005 | 3.90 | 0.33 | 1.46 × 10−18 |
| 2g | 0.78 ± 0.04 | 3.63 | 0.19 | 4.07 × 10−16 |
| 2h | 0.30 ± 0.04 | 3.66 | 0.09 | 7.92 × 10−13 |
| 3a | 1.04 ± 0.02 | 3.12 | 0.22 | 1.08 × 10−17 |
| 3b | 0.89 ± 0.08 | 3.49 | 0.20 | 7.19 × 10−15 |
a Cytotoxicity of all compounds 1 to 3 was determined against Hep3B cells using the cell proliferation assay (MTS assay). Cells were treated with the tested compounds at 15 μM for 48 h. Doxorubicin (Dox) was used as positive control while dimethyl sulfoxide (DMSO) was used as vehicle control. Each treatment was performed in three technical and independent replicates, and the average reading to the vehicle control was calculated as the relative MTS value. MTS relative values of DMSO and positive control (Dox) were determined as 1.00 ± 0.04 and 0.120 ± 0.004, respectively. b Estimated by the ALOGPS 2.1 algorithm [19]. c Estimated by the Osiris Property Explorer (https://www.organic-chemistry.org/prog/peo/).d Estimated by the similarity ensemble approach (SEA) [20].