Table 4. PASS Analysis of major components in S. nigrum versus anticancer drug (doxorubicin HCl) and antibiotic (tetracycline) calculated by OSIRIS Property Explorer.
| Physicochemical parameters | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Lipinski’s rule of 5 parameters | ||||||||||
| S. No. | Phytoconstituent name | % Absorptiona(>50%) | Topological Polar Surface Area (Å)2(TPSA)b(<160 Å) | MW(<500) | c log Pc(<5) | Heavy atom count | Hydrogen Bond Donors(nOHNH)(≤5) | Hydrogen Bond Acceptors(nON)(≤10) | Number of Rotatable bonds(≤10) | Lipinski’s violation |
| 1 | Solanidine | 100.9 | 23.47 | 397.64 | 5.21 | 29 | 1 | 2 | 0 | 1 |
| 2 | Solasodine | 94.7 | 41.49 | 413.65 | 4.74 | 30 | 2 | 3 | 0 | 1 |
| 3 | Alpha-Solanine | 28.97 | 240.69 | 868.07 | 0.62 | 61 | 9 | 16 | 8 | 3 |
| 4 | Solasonine | 19.74 | 258.72 | 884.07 | 0.15 | 62 | 10 | 17 | 8 | 3 |
| 5 | Solamargine | 26.72 | 238.48 | 868.08 | 1.08 | 61 | 9 | 16 | 7 | 3 |
| 6 | Degalactotigonin | −6.6 | 335.08 | 1,035.18 | −1.76 | 72 | 12 | 22 | 11 | 3 |
| 7 | Uttroside B | −44.68 | 445.44 | 1,215.34 | −3.96 | 84 | 17 | 28 | 18 | 3 |
| 8 | Nigrumnin-I | −19.94 | 373.75 | 1,151.29 | −2.07 | 80 | 13 | 25 | 12 | 3 |
| 9 | Doxorubicin HCl | 37.90 | 206.08 | 579.83 | 0.18 | 40 | 7 | 12 | 5 | 3 |
| 10 | Tetracycline | 46.34 | 181.61 | 444.44 | −1.26 | 32 | 7 | 10 | 2 | 1 |
Notes.
a
Percentage Absorption was calculated as: % Absorption = 109 − [0.345×Topological Polar Surface Area].
b
Topological polar surface area (defined as a sum of surfaces of polar atoms in a molecule).
c
Logarithm of compound partition coefficient between n-octanol and water.