Table 1.
Table representing the top 5% drugs selected after docking (on the basis of binding affinities) and ADME toxicity analysis.
| Ligands | Binding Affinity |
Molecular Weight |
XLogP3-AA | H-Bond Donor | H-Bond Acceptor | Topological Polar Surface Area (Å2) |
No. of Rotatable Bonds | Lipinski Violation |
|---|---|---|---|---|---|---|---|---|
| Dutasteride | −9.7 | 528.5 | 5.4 | 2 | 8 | 58.2 | 2 | No-2 |
| Cepharanthine | −9.6 | 606.7 | 6.5 | 0 | 8 | 61.9 | 2 | Yes-1 |
| Zafirlukast | −9.5 | 575.5 | 5.5 | 2 | 6 | 124 | 9 | Yes-1 |
| Carbenoxolone | −9.2 | 570.8 | 6.4 | 2 | 7 | 118 | 6 | No-2 |
| Telmisartan | −9.2 | 514.6 | 6.9 | 1 | 4 | 72.9 | 7 | No-2 |
| Atovaquone | −9.1 | 366.8 | 5.2 | 1 | 3 | 54.4 | 2 | Yes-0 |
| Doxorubicin | −8.9 | 543.5 | 1.3 | 6 | 12 | 206 | 5 | No-3 |
| Pirarubicin | −8.9 | 627.6 | 2.7 | 5 | 13 | 204 | 7 | No-2 |
| Profenamine | −8.7 | 312.5 | 4.8 | 0 | 3 | 31.8 | 5 | Yes-1 |
| Ritanserin | −8.7 | 477.6 | 5.2 | 0 | 6 | 61.2 | 5 | Yes-1 |
| Solasodine | −8.7 | 413.6 | 5.4 | 2 | 3 | 41.5 | 0 | Yes-1 |
| Tomatidine | −8.7 | 415.7 | 6.2 | 2 | 3 | 41.5 | 0 | Yes-1 |
| Astemizole | −8.6 | 458.57 | 5.97 | 4 | 1 | 42.32 | 8 | Yes-1 |