Table 1 Binding affinity estimations and physiochemical properties of the top 10 compounds from molecular docking studies
Sl. no. | Compounds | Common name | Binding score (kcal/mol) | pKi | Ligand efficiency (kcal/mol/ non-H atom) | Molecular weight | Hydrogen bond donor | Hydrogen bond acceptor | Rotational bond | Ring | Topological polar surface area (TPSA) |
|---|---|---|---|---|---|---|---|---|---|---|---|
1. | IMPHY000630 | Withasomidienone | -10.25 | 7.51 | 0.32 | 438.61 | 1 | 4 | 3 | 5 | 63.6 |
2. | IMPHY003662 | 2,4-methylene-cholesterol | -9.33 | 6.84 | 0.32 | 398.68 | 1 | 1 | 5 | 4 | 20.23 |
3. | IMPHY005185 | Withanolide P | -8.83 | 6.47 | 0.26 | 454.61 | 2 | 5 | 2 | 5 | 83.83 |
4. | IMPHY006631 | 2,3-Didehydrosomnifericin | -8.67 | 6.35 | 0.25 | 488.62 | 4 | 7 | 3 | 5 | 124.29 |
5. | IMPHY000090 | Withanolide A | -8.25 | 6.05 | 0.24 | 470.61 | 2 | 6 | 2 | 6 | 96.36 |
6. | IMPHY002349 | Withanolide R | -8.20 | 6.00 | 0.24 | 470.61 | 2 | 6 | 2 | 6 | 96.36 |
7. | IMPHY004033 | Solasodine | -8.13 | 5.95 | 0.27 | 413.65 | 2 | 3 | 0 | 6 | 41.49 |
8. | IMPHY009147 | Withanolide C | -8.02 | 5.87 | 0.22 | 523.07 | 4 | 7 | 3 | 5 | 124.29 |
9. | IMPHY005148 | Withanolide G | -7.79 | 5.71 | 0.24 | 454.61 | 2 | 5 | 2 | 5 | 83.83 |
10. | IMPHY008698 | Withanolide S | -7.15 | 5.24 | 0.20 | 504.62 | 5 | 8 | 2 | 5 | 144.52 |