Research Article
Target Based Designing of Anthracenone Derivatives as Tubulin Polymerization Inhibiting Agents: 3D QSAR and Docking Approach
Table 1
Structure of the molecules taken into study.
| |
| Serial number |
CPD |
R1 |
R2 |
R3 |
R4 |
R5 |
R6 |
R7 | K562 | ITP | (IC50 M) | (IC50 M) |
| 1 | 16a | H | OCH3 | H | H | H | Cl | Cl | 0.61 | 0.87 | 2 | 16b | OCH3 | OCH3 | OCH3 | H | H | Cl | Cl | 10 | >10 | 3 | 16c | OH | OCH3 | H | H | H | Cl | Cl | 0.25 | 0.36 | 4 | 16d | OCH3 | OH | H | H | H | Cl | Cl | 5 | 6.8 | 5 | 16e | H | H | OCH3 | OH | H | Cl | Cl | 5 | >2 M | 6 | 16f | H | OCH3 | H | OH | H | Cl | Cl | 0.5 | 1.6 | 7 | 16g | OCH3 | OH | OCH3 | H | H | Cl | Cl | 2.0 | 1.66 | 8 | 16h | H | OCH3 | OH | OCH3 | H | Cl | Cl | 0.10 | 0.36 | 9 | 20c | H | OCH3 | H | H | Cl | H | Cl | 1.40 | 0.69 | 10 | 20e | OCH3 | OCH3 | OCH3 | H | Cl | H | Cl | 18 | ND | 11 | 20i | OH | OCH3 | H | H | Cl | H | Cl | 0.21 | 0.42 | 12 | 26a | H | H | H | H | H | OH | OH | 2.3 | >10 | 13 | 26b | H | OCH3 | H | H | H | OH | OH | 2.0 | 4.0 | 14 | 26c | OCH3 | OCH3 | H | H | H | OH | OH | 2.0 | >10 | 15 | 26d | OCH3 | OCH3 | OCH3 | H | H | OH | OH | 2.6 | >10 | 16 | 26e | H | OH | H | H | H | OH | OH | 2.0 | ND | 17 | 26f | OH | OH | H | H | H | OH | OH | 2.6 | ND | 18 | 26h | OH | OCH3 | H | H | H | OH | OH | 1.50 | 1.93 | 19 | 26i | H | CF3 | H | H | H | OH | OH | 1.7 | ND | 20 | 26j | H | NO2 | H | H | H | OH | OH | 1.7 | >10 | 21 | 27 | H | OCH3 | H | H | H | OCH3 | OCH3 | 1.42 | >2 | 22 | 28c | OH | OCH3 | H | — | H | Cl | Cl | 1.60 | 1.20 | 23 | 29b | H | OCH3 | H | — | Cl | H | Cl | 13 | ND | 24 | 29c | OCH3 | H | H | — | Cl | H | Cl | 15 | ND | 25 | 29f | OH | OCH3 | H | — | Cl | H | Cl | 5.10 | ND | 26 | 31a | H | H | H | — | Cl | H | Cl | 0.29 | 1.70 | 27 | 31b | H | OCH3 | H | — | Cl | H | Cl | 0.22 | 0.53 | 28 | 31c | OCH3 | H | H | — | Cl | H | Cl | 0.25 | 0.69 | 29 | 31d | OCH3 | OCH3 | H | — | Cl | H | Cl | 0.24 | 0.69 | 30 | 31e | OCH3 | OCH3 | OCH3 | — | Cl | H | Cl | 0.23 | 0.36 | 31 | 31f | H | Cl | H | — | Cl | H | Cl | 1.60 | ND | 32 | 31g | H | Br | H | — | Cl | H | Cl | 1.70 | 0.51 | 33 | 31h | H | NO2 | H | — | Cl | H | Cl | 1.90 | ND | 34 | 31i | H | OCOCH3 | H | — | Cl | H | Cl | 3.4 | 0.41 | 35 | 32a | H | OCH3 | H | — | H | Cl | Cl | 0.93 | 0.73 | 36 | 32b | OCH3 | OCH3 | OCH3 | — | H | Cl | Cl | 0.72 | 1.62 |
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