Table 3.
Molecular docking results and predicted IC50 values of AG inhibitory activity of 21 Andrographis paniculate extracts.
| Medicinal plant part | Ligand | Binding energy (kcal/mol) |
Anti-diabetes activity IC50 | ||
|---|---|---|---|---|---|
| Arguslab | Autodock Vina | Autodock | |||
| Aerial plant | β-sitosterol | -14.0171 | -8.2 | -11.39 | 4.46 nM |
| Aerial plant | 2-cis-6-trans-Farnesol | -13.4968 | -6.4 | 7.72 | 2.18 μM |
| Aerial plant | Stigmasterol | -12.2568 | -8.9 | -11.08 | 7.57 nM |
| Leaves | Andrograpanin | -11.9754 | -7.6 | 9.36 | 138.58 nM |
| Aerial plant | Ergosterol peroxide | -10.7027 | -9.6 | -11.43 | 4.18 nM |
| Leaves | Caffeic acid | -10.451 | -6.4 | -8.74 | 393.91 nM |
| Aerial parts | Andrographolactone | -10.3188 | -8.1 | -9.65 | 84.76 nM |
| Aerial plant | 14-Deoxy-11,12-didehydrographolide | -9.7979 | -8.0 | -9.43 | 122.97 nM |
| Aerial plant | 14-Deoxyandrographolide | -9.71145 | -7.6 | -9.59 | 93.48 nM |
| Leaves/aerial | Andrographolide | -9.66208 | -8.1 | -10.98 | 9.0 nM |
| Aerial plant | Neoandrographolide | -9.65087 | -8.4 | -12.02 | 1.55 nM |
| Leaves | Paniculide A | -9.36806 | -7.1 | -9.26 | 163.48 nM |
| Aerial plant | 5-Hydroxy-7,8-dimethoxyflavanone | -9.30062 | -7.2 | -9.68 | 80.6 nM |
| Leaves/aerial | Andrographoside | -9.19261 | -8.5 | -12.05 | 1.47 nM |
| Whole plant | Dihydroskullcapflavone | -9.08818 | -7.2 | -10.05 | 43.26 nM |
| Whole plant | 7-O-Methylwogonin | -8.89015 | -7.0 | -9.36 | 138.55 nM |
| Root | Apigenin-7,4-dimethyl ether | -8.65278 | -8.1 | -10.25 | 30.45 nM |
| Whole plant | 5,7,2′,3′-Tetramethoxyflavone | -8.43209 | -7.6 | -9.78 | 67.23 nM |
| Whole plant | 5-Hydroxy-7,8,2,5′-tetramethoxyflavone | -8.09755 | -7.8 | -10.16 | 35.58 nM |
| Root | 1,2-Dihydroxy-6,8-dimethoxy-xanthone | -8.00743 | -7.1 | -9.59 | 92.67 nM |
| Root | 5-hydroxy-7, 2′, 6'trimethoxyflavone | -7.71015 | -7.6 | -9.85 | 60.32 nM |