Table 5.

Results of docking analysis to the rat 15-LOX, 1LOX, to human 5-LOX, 3V99 and the soybean LOX-3, 1JNQ, using different target center and box dimensions.

Comp.	Free Binding Energy (kcal/mole)			Docking Scores		IC50 (µM)	pIC50	Length
	Rat 15-LOX 1LOX		Human 5-LOX 3V99	1JNQ
	Box 30	Box 35	Box 30	Moldock	Rerank
1		−5.24		−117.175	−87.9702	26.25	−1.419	14.82
2		−6.68		−128.445	−72.0312	22.50	−1.352	15.72
3				−126.37	−75.89	43.75	−1.641
4			−7.50	−128.45	−82.031	31.25	−1.495	16.29
5	−7.76	−6.43		−136.803	−83.9406	22.50	−3.343	18.79
6				−116.026	−57.1526	30.00	−1.477	15.23
7				−85.017	−61.202	78.75	−1.896
8			−9.01	−119.09	−90.416	90.00	−1.954	18.22
9	−9.27	−8.29	−10.00	−142.373	−105.8901	2.50	−0.398	17.71
10				−61.93	−71.647	90.00	−1.954
11	−9.25	−6.71	−7.49	−62.19	−59.631	156.25	−2.194	19.61
12						61.25	−1.787
13				−142.186	−89.631	25.00	−1.398	16.90
14				−136.03	−77.1526	31.25	−1.498
15			−6.27	−147.28	−47.554	96.25	−1.983	15.30
16				−152.14	−80.727	90.00	−1.954
OPPA	−8.05	−8.09
A.A			−6.46

IC₅₀ values are means of three determinations and deviation from the mean is <10% of the mean value. OPPA: 3-(2-oct-1-ynylphenyl) propanoic acid; A.A: Arachidonic acid.