Table 4 Docking simulations of the glucosinolate and flavonoid compounds, identified in the B. rapa extract, toward DNA gyrase 2 and sterol demethylase CYP51B.
No. | Name | ΔG a (kcal/mol) | |
|---|---|---|---|
DNA gyrase | CYP51B | ||
1 | Glucoraphanin | − 7.33 | − 8.26 |
2 | Glucoalyssin | − 7.70 | − 8.42 |
3 | Gluconapin | − 6.43 | − 7.66 |
4 | Glucoisatisin | − 7.73 | − 9.80 |
5 | Glucobrassicanapin | − 6.35 | − 8.12 |
6 | Glucotropeolin | − 6.72 | − 7.58 |
7 | Glucoerucin | − 6.76 | − 8.04 |
8 | Glucobrassicin | − 7.14 | − 8.02 |
9 | Gluconasturtiin | − 7.03 | − 7.98 |
10 | Glucoberteroin | − 6.80 | − 8.40 |
11 | Neoglucobrassicin | − 8.12 | − 8.82 |
12 | Hexyl glucosinolate | − 6.55 | − 8.62 |
13 | Naringenin | − 6.48 | − 6.05 |
14 | Isoquercitrin | − 8.04 | − 7.91 |
15 | Narcissin | − 8.53 | − 10.20 |
16 | Kaempferitrin | − 8.71 | − 9.64 |
17 | Isorhamnetin | − 6.88 | − 6.70 |
18 | Astragalin | − 9.19 | − 8.57 |
19 | Isorhamnetin-3-O-glucoside | − 8.97 | − 8.61 |
20 | Quercetin | − 6.14 | − 6.43 |
21 | Kaempferol | − 6.53 | − 6.80 |
22 | Co-crystallized ligand | − 7.25 | − 7.39 |
23 | Reference compound | − 7.48 | − 9.95 |
