Table 7. Docking Results of top 10 Docking Hits of 1UA2 and 2WWZ a.
| PDB and Ligand | MolDock Score | Rerank Score | Interaction | HBond | Total |
|---|---|---|---|---|---|
| 1UA2 | |||||
| Astragalin | -122.10 | -112.04 | -155.65 | -10.75 | -400.54 |
| Sitogluside | -110.44 | -90.10 | -150.16 | -10.84 | -361.55 |
| Sigmoidin B | -112.50 | -98.56 | -136.34 | -5.04 | -352.44 |
| Moracin D | -117.45 | -97.35 | -127.42 | -6.65 | -348.86 |
| Galgravin | -112.25 | -88.77 | -134.57 | -2.49 | -338.07 |
| Mulberrofuran A | -111.09 | -88.39 | -129.19 | -5.08 | -333.75 |
| alpha1-Sitosterol | -111.97 | -91.30 | -127.04 | 0.00 | -330.31 |
| Kadsurin A | -110.84 | -92.65 | -125.65 | -0.47 | -329.61 |
| Rhamnazin | -101.90 | -86.78 | -133.74 | -6.21 | -328.62 |
| Gingerenone B | -102.55 | -88.69 | -130.95 | -4.98 | -327.18 |
| 2WWZ | |||||
| Kushenol E | -118.92 | -99.03 | -144.71 | -7.78 | -370.44 |
| Procyanidin B1 | -117.52 | -89.11 | -139.46 | -13.84 | -359.94 |
| Icaritin | -113.54 | -98.83 | -140.02 | -5.41 | -357.80 |
| Episyringaresinol | -114.67 | -94.31 | -137.47 | -4.69 | -351.15 |
| Quercetin-3-o-galactopyranoside | -89.49 | -91.99 | -151.81 | -11.44 | -344.73 |
| Mulberrofuran A | -111.97 | -81.77 | -122.68 | -5.86 | -322.28 |
| Scopolin | -101.84 | -77.98 | -128.43 | -13.70 | -321.96 |
| Phaseol | -110.79 | -86.98 | -120.61 | -3.51 | -321.89 |
| Sigmoidin B | -99.27 | -86.14 | -123.78 | -7.52 | -316.71 |
| Glycyrol | -102.38 | -82.22 | -117.57 | -6.69 | -308.86 |
a Scores such as MolDock Score, Rerank Score, Interaction, H-Bond, and Total score provide insights into the binding affinities and interaction profiles of ligands.