Research Article
Synthesis, Characterization and In Vitro Anticancer Activity of C-5 Curcumin Analogues with Potential to Inhibit TNF-α-Induced NF-κB Activation
Table 2
Molinspiration calculations of new curcumin analogues (3a–3p).
| Compound | Molecular properties calculations | Drug likeness properties predictions | M.W. | | TPSA | OH–NH interaction | N violation | Vol. | GPCR | ICM | KI | NRL | PI | EI |
| 3a | 532 | 5.905 | 93 | 2 | 2 | 486 | −0.12 | −0.50 | −0.25 | −0.12 | −0.08 | −0.17 | 3b | 601 | 7.213 | 93 | 2 | 2 | 513 | −0.17 | −0.65 | −0.35 | −0.24 | −0.12 | −0.29 | 3c | 601 | 7.261 | 93 | 2 | 2 | 513 | −0.16 | −0.65 | −0.35 | −0.23 | −0.11 | −0.41 | 3d | 690 | 7.523 | 93 | 2 | 2 | 522 | −0.22 | −0.69 | −0.37 | −0.29 | −0.15 | −0.30 | 3e | 568 | 6.232 | 93 | 2 | 2 | 496 | −0.16 | −0.66 | −0.33 | −0.21 | −0.10 | −0.27 | 3f | 588 | 5.634 | 93 | 2 | 2 | 552 | −0.28 | −0.88 | −0.50 | −0.39 | −0.19 | −0.17 | 3g | 622 | 5.775 | 185 | 2 | 3 | 5.33 | −0.45 | −1.11 | −0.75 | −0.66 | −0.26 | −0.60 | 3h | 592 | 5.085 | 112 | 2 | 2 | 537 | −0.27 | −0.88 | −0.49 | −0.42 | −0.15 | −0.42 | 3i | 682 | 4.954 | 263 | 2 | 2 | 584 | −0.85 | −1.74 | −1.28 | −1.25 | −0.56 | −1.13 | 3j | 648 | 4.814 | 112 | 2 | 1 | 603 | −0.59 | −1.42 | −0.94 | −0.89 | −0.40 | −0.82 | 3k | 661 | 6.440 | 112 | 2 | 2 | 564 | −0.39 | −1.11 | −0.69 | −0.63 | −0.25 | −0.61 | 3l | 560 | 5.307 | 93 | 2 | 2 | 520 | −0.11 | −0.61 | −0.34 | −0.29 | 0.02 | −0.22 | 3m | 588 | 6.204 | 93 | 2 | 2 | 553 | −0.22 | −0.84 | −050 | −0.46 | −0.05 | −0.39 | 3n | 620 | 5.421 | 112 | 2 | 2 | 571 | −0.34 | −1.06 | −0.68 | −0.66 | −0.12 | −0.55 | 3o | 648 | 5.384 | 112 | 2 | 2 | 604 | −0.54 | −1.39 | −0.94 | −0.95 | −0.28 | −0.81 | 3p | 680 | 4.601 | 130 | 2 | 2 | 622 | −0.74 | −1.68 | −1.21 | −1.23 | −0.41 | −1.04 | Curcumin | 368 | 2.303 | 93 | 2 | 0 | 332 | −0.06 | −0.20 | −0.26 | 0.12 | −0.14 | −0.08 |
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GPCRL: GPCR ligand; ICM: ion channel modulator; KI: kinase inhibitor; NRL: nuclear receptor ligand; PI: protease inhibitor; EI: enzyme inhibitor.
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