Table 6. Docking Results of top 10 Docking Hits of 1H30 and 1NQL a.
| PDB and Ligand | MolDock Score | Rerank Score | Interaction | HBond | Total |
|---|---|---|---|---|---|
| 1H30 | |||||
| Gingerenone B | -127.09 | -102.84 | -163.32 | -4.51 | -397.77 |
| Sesamin | -133.83 | -79.18 | -136.07 | -8.77 | -357.85 |
| Quercetin-3-o-galactopyranoside | -87.98 | -88.63 | -137.90 | -11.97 | -326.49 |
| Moracin D | -114.52 | -76.18 | -124.08 | -8.51 | -323.28 |
| Alexandrin | -92.31 | -71.10 | -131.31 | -5.60 | -300.32 |
| Mulberrofuran A | -100.29 | -77.12 | -114.25 | -1.96 | -293.62 |
| Astragalin | -81.96 | -76.46 | -114.49 | -12.40 | -285.31 |
| Quercetin | -89.30 | -70.07 | -114.53 | -7.12 | -281.01 |
| Campesterol | -93.43 | -71.60 | -115.14 | 0.00 | -280.17 |
| Icaritin | -81.89 | -74.72 | -109.06 | -3.29 | -268.96 |
| 1NQL | |||||
| Procyanidin B1 | -136.94 | -115.57 | -168.94 | -9.73 | -431.17 |
| Mulberrofuran A | -120.75 | -94.89 | -132.47 | -2.50 | -350.61 |
| Sigmoidin B | -105.95 | -92.33 | -130.41 | -4.97 | -333.66 |
| Kushenol E | -97.78 | -90.73 | -127.27 | -5.00 | -320.78 |
| Astragalin | -100.41 | -89.62 | -123.37 | -10.00 | -323.40 |
| Beta-Sitosterol | -110.92 | -88.04 | -120.61 | -2.35 | -321.91 |
| Kadsurin A | -100.92 | -86.59 | -121.54 | -0.75 | -309.80 |
| Quercetin-3-o-galactopyranoside | -78.87 | -81.84 | -134.43 | -11.80 | -306.95 |
| Aureusidin | -93.71 | -80.87 | -104.05 | -6.05 | -284.68 |
| Arctigenin | -96.82 | -80.30 | -124.64 | -2.50 | -304.27 |
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.