Table 6.
PASS analysis of major active components of N. sativa versus standard antiviral drugs hydroxychloroquine and ivermectin.
| Lipinski’s rule of 5 (Physicochemical Properties) | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| S.No. | Phytoconstituents | % Absorptiona (>50%) |
Topological Polar Surface Area (Å)2 (TPSA)b (<160 Å) |
MW (<500) | c logPc (<5) | Heavy atom count (n atoms) |
Hydrogen Bond Donors (nOHNH) (≤5) |
Hydrogen Bond Acceptors (nON) (≤10) |
Number of Rotatable bonds (≤10) |
Lipinski’s violation |
| 1. | 24-methylene- Cycloartanol |
102.02 | 20.23 | 440.76 | 8.03 | 32 | 1 | 1 | 5 | 1 |
| 2. | Alpha-spinasterol | 102.02 | 20.23 | 412.70 | 7.87 | 30 | 1 | 1 | 5 | 1 |
| 3. | Beta-amyrin | 102.02 | 20.23 | 426.73 | 8.02 | 31 | 1 | 1 | 0 | 1 |
| 4. | Beta-sitosterol | 102.02 | 20.23 | 414.72 | 8.62 | 30 | 1 | 1 | 6 | 1 |
| 5. | Campesterol | 102.02 | 20.23 | 400.69 | 8.30 | 29 | 1 | 1 | 5 | 1 |
| 6. | Citrostadienol | 102.02 | 20.23 | 426.73 | 8.15 | 31 | 1 | 1 | 5 | 1 |
| 7. | Cycloartenol | 102.02 | 20.23 | 426.73 | 8.21 | 31 | 1 | 1 | 4 | 1 |
| 8. | Cycloeucalenol | 102.02 | 20.23 | 426.73 | 7.62 | 31 | 1 | 1 | 5 | 1 |
| 9. | Taraxerol | 102.02 | 20.23 | 426.73 | 8.02 | 31 | 1 | 1 | 0 | 1 |
| 10. | Tirucallol | 102.02 | 20.23 | 426.73 | 8.48 | 31 | 1 | 1 | 4 | 1 |
| 11. | Hydroxychloroquine | 92.16 | 48.38 | 335.88 | 4.00 | 23 | 2 | 4 | 9 | 0 |
| 12. | Ivermectin | 50.31 | 170.09 | 875.11 | 4.58 | 62 | 3 | 14 | 8 | 3 |
Note:.
aPercentage Absorption was calculated as: % Absorption =109- [0.345xTopological Polar Surface Area].
bTopological polar surface area (defined as a sum of surfaces of polar atoms in a molecule).
cLogarithm of compound partition coefficient between n-octanol and water.