New Hydroxycinnamic Acid Esters as Novel 5-Lipoxygenase Inhibitors That Affect Leukotriene Biosynthesis

Table 2

Ligand binding energy, interactions, and hydrogen bond lengths.

Molecule	Binding energy (kcal/mol)	Hydrogen bonds	Hydrogen bonds length (Å)	π-π Interactions
CAPE (2)	−8.19	His367, Asn407 × 2	2.14, 2.21, 2.26	Phe421
Zileuton (1)	−7.18	Gln363, His367	2.09, 2.11	Phe177
(3)	−6.78	Ala424	1.81	None
(4)	−6.15	Tyr181, Gln363 × 2, Asn425	2.25, 1.98, 1.94, 2.21	None
(5)	−6.63	Tyr181, Gln363, Asn425	2.02, 1.96,2.01	None
(6)	−6.84	Tyr181, Gln363, Asn425	2.15, 1.94, 1.95	None
(7)	−7.12	Tyr181, Gln363, Asn425	2.48, 1.99, 1.95	None
(8)	−7.22	Tyr181, Gln363, Asn425	1.98, 2.09, 2.00	None
(9)	−7.21	Tyr181, Gln363, Asn425	2.08, 2.02, 1.93	None
(10)	−8.23	Tyr181, Gln363, Asn425	1.99, 2.04, 1.91	Tyr181
(11)	−7.96	Tyr181	2.04	Tyr181
(12)	−8.69	His367, Asn407 × 2	2.01, 2.22, 2.30	None
(13)	−8.77	His367, Asn407 × 2	2.08, 2.11, 2.27	None
(14)	−8.04	His367, Ile406	2.10, 2.26	Phe421
(15)	−8.77	His367, Asn407 × 2	2.11, 2.14, 2.45	Tyr181, Phe421
(16)	−8.69	His367, Asn407 × 2	2.14, 2.21, 2.32	Phe421
(17)	−10.91	His367, Asn407 × 2, Ala424	2.50, 2.07, 2.32, 1.99	Phe177, Phe421
(18)	−10.62	His367, Asn407 × 2	2.34, 2.07, 2.22	Phe177
(19)	−9.14	Leu420	2.61	Tyr181, Phe421