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	Δ𝐸 (kJ⋅mol^−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

aTaken from [14].