Skip to main content
. 2017 Jun 27;18(7):1380. doi: 10.3390/ijms18071380

Table 1.

Docking results of coumarins with Ca2+-ATPase 1 gene of Tetranychus cinnabarinus (TcPMCA1).

Compound AutoDock Compound AutoDock
Einter Eintra Etors ∆G Einter Eintra Etors ∆G
1 −6.87 −0.47 1.19 −5.64 16 −4.64 −0.15 0.3 −4.35
2 −7.22 −0.59 1.19 −6.71 17 −4.77 −0.37 0.6 −5.01
3 −4.55 −0.56 0.3 −4.65 18 −5.95 −0.86 0.89 −5.03
4 −4.95 −0.02 0.3 −5.07 19 −4.84 −1.45 0.89 −4.33
5 −4.65 −0.1 0.3 −4.38 20 −4.67 −1.13 0.6 −4.69
6 −4.95 0.03 0.3 −4.41 21 −4.61 −1.27 0.6 −4.23
7 −6.01 −0.55 0.89 −5.14 22 −4.29 0.02 0.3 −4.32
8 −4.86 −0.09 0.3 −5.04 23 −3.97 0 0 −4.47
9 −6.56 −1.73 0.89 −5.24 24 −5.89 −0.38 0.89 −6.08
10 −4.66 0.03 0.3 −3.83 25 −4.89 −0.25 0.6 −6.1
11 −4.35 −0.06 0.3 −4.59 26 −4.12 0 0 −4.59
12 −4.79 0.01 0.3 −4.58 27 −5.59 −0.59 0.89 −5.25
13 −4.56 −0.26 0.6 −4.84 28 −4.91 −0.11 0.3 −5.13
14 −4.49 0 0 −5.28 29 −4.54 −0.68 0.3 −5.35
15 −4.56 −0.14 0.6 −4.36 30 −4.42 −0.89 0.89 −4.6

1, 3-(2-benzimidazolyl)-7-(diethylamino)coumarin; 2, 3-(2-benzothiazolyl)-7-(diethylamino)coumarin; 3, 3-Aminocoumarin; 4, 3-Acetylcoumarin; 5, 4-Methoxycoumarin; 6, 4-Hydroxycoumarin; 7, 5,7-dihydroxy-4-phenyl coumarin; 8, 6-Nitrocoumarin; 9, 7,8-dihydroxy-4-phenyl coumarin; 10, 7-amino-4-phenyl coumarin; 11, 7-methoxycoumarin(herniarin); 12, 7-mercapto-4-methyl coumarin; 13, 6,7-dimethoxy coumarin(Scoparone); 14, Psoralen; 15, 7-Hydroxy-6-methoxycoumarin(Scopoletin); 16, Xanthotoxin; 17, Pimpinellin; 18, Imperatorin; 19, Fraxetin; 20, Esculetin; 21, Daphnetin; 22, Umbelliferone; 23, Coumarin; 24, Oxypeucedanin; 25, Isopimpinellin; 26, 6-Methylcoumarin; 27, Osthole; 28, Bergapten; 29, Xanthotol; 30, Isofraxidin.