Table 7.
AutoDock and AutoDock Vina data relative to the docking free energies computed only for the poses corresponding to the lowest energy values (of the poses given in Figure 10). The distances and angles were calculated taking as a reference the C atom of the free ‐COOH group.
|
Lipase |
Ligand |
AutoDock |
AutoDock Vina |
||||
|---|---|---|---|---|---|---|---|
|
E*abs [kcal mol−1] |
d [Å] |
ϑ [°] |
E*abs [kcal mol−1] |
d [Å] |
ϑ [°] |
||
|
CalB |
Azelaic acid |
−3.70 |
3.1 |
70.0 |
−5.60 |
3.4 |
50.7 |
|
|
1‐monoacylated |
−4.24 |
3.2 |
65.7 |
−5.80 |
3.5 |
47.3 |
|
|
2‐monoacylated |
−3.96 |
3.2 |
65.8 |
−5.60 |
3.5 |
56.1 |
|
|
1,2‐diacylated |
−3.19 |
4.6 |
23.2 |
−4.40 |
2.8 |
67.4 |
|
|
1,3‐diacylated |
−4.61 |
4.6 |
35.8 |
−4.00 |
3.2 |
55.0 |
|
|
1,2,3‐triacylated |
n. d. |
n. d. |
n. d. |
−2.10 |
2.5 |
86.6 |
|
TLL |
Azelaic acid |
−1.59 |
3.2 |
75.3 |
−2.20 |
3.1 |
175 |
|
|
1‐monoacylated |
−3.10 |
3.1 |
139.9 |
−5.00 |
3.4 |
53.7 |
|
|
2‐monoacylated |
−3.76 |
6.0 |
126.4 |
−5.40 |
3.3 |
64.2 |
|
|
1,2‐diacylated |
−5.57 |
3.3 |
141.7 |
−5.30 |
3.6 |
42.7 |
|
|
1,3‐diacylated |
−5.51 |
3.2 |
114.3 |
−5.20 |
3.4 |
62.3 |