Research Article
Molecular Dynamics Simulation of VEGFR2 with Sorafenib and Other Urea-Substituted Aryloxy Compounds
Table 1
VEGFR-2 inhibitory and their computed interaction energies.
| Compound | R | IC50 (μM)a | (kJmol−1) | A | B | C |
| Sorafenib | | — | −101.62 | −144.25 | −103.37 | 12 | n-Pr | 0.40 | −123.77 | −161.43 | −47.82 | 13a | Benzyl | 0.06 | −119.34 | −160.18 | −72.73 | 14a | 4-Methoxybenzyl | 0.07 | −114.74 | −127.62 | −95.51 | 15 | 4-Bromobenzyl | 0.05 | −201.94 | −127.53 | −90.16 | 16 | 2,4-Difluorobenzyl | 0.09 | −144.71 | −163.77 | −81.30 | 17 | 3-Chloro-4-fluorobenzyl | 0.04 | −111.40 | −97.60 | −86.86 | 18 | 4-Trifluoromethyl-benzyl | 0.06 | −153.32 | −124.31 | −84.85 | 19 | 4-Methyl-benzyl | 0.05 | −128.24 | −121.51 | −82.76 | 20 | 2-Naphthyl | 0.03 | −117.25 | −119.72 | −109.77 | 21 | 1-Naphthyl | 5.50 | −136.48 | −104.12 | −109.31 | 22 | Cyclohexyl | 1.00 | −108.64 | −91.12 | −47.69 |
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Taken from [14].
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