Table 5.
The best docking results for the spike protein with drug-like characteristics
| Compounds | Binding Energy (kcal/mol) | MW | Donor HB |
Accept HB |
QPlog Po/w |
PSA | Type of compound |
|---|---|---|---|---|---|---|---|
| Suramin | -9.7 | 1297.263 | 12 | 36 | -0.965 | 508.544 | Polysulphonated naphthylurea |
| Amentoflavone | -9.1 | 538.466 | 4 | 7.5 | 2.81 | 194.19 | Glycosylated flavonoids |
| Sotetsuflavone | -8.5 | 552.493 | 3 | 7.5 | 3.524 | 180.755 | Biflavonoid |
| Chebulagic_acid | -8.4 | 954.672 | 13 | 26.15 | -3.9 | 470.728 | Benzopyran tannin |
| Robustaflavone | -8.4 | 538.466 | 4 | 7.5 | 2.957 | 193.616 | Glycosylated flavonoids |
| Iguesterin | -8.1 | 404.591 | 1 | 2.75 | 5.518 | 49.966 | quinonoid triterpene |
| Eugeniin | -7.9 | 938.672 | 15 | 22.95 | -3.391 | 474.199 | Ellagitannin |
| Polyphyllin_I | -7.8 | 855.027 | 8 | 25.3 | 1.026 | 219.105 | Triterpenoids |
| Hypericin | -7.7 | 504.452 | 4 | 6.5 | 2.132 | 156.274 | Anthraquinone |
| Verbascoside | -7.7 | 624.594 | 9 | 20.3 | -1.537 | 252.529 | caffeoyl phenylethanoid glycoside |
| 3B-Friedelanol | -7.6 | 428.740 | 1 | 1.7 | 7.124 | 17.623 | Triterpenoids |
| Astragaloside_A | -7.6 | 784.980 | 9 | 21.9 | 0.484 | 207.345 | Saponin |
| Topsentin | -7.6 | 342.356 | 3 | 3.250 | 3.285 | 99.250 | Alkaloids |