Table 2.
(a) List of phytochemicals shortlisted by implementing Lipinski’s rule of five and their Molinspiration bioactivity details.
| Phytochemicals | miLogP | TPSA | natoms | MW | nON | nOHNH | nviolation | nrotb | volume |
|---|---|---|---|---|---|---|---|---|---|
| XAN | 2.00 | 63.58 | 15 | 202.16 | 4 | 1 | 0 | 0 | 162.16 |
| BER | 2.28 | 52.59 | 16 | 216.19 | 4 | 0 | 0 | 1 | 179.69 |
| ANG | 2.29 | 43.35 | 14 | 186.17 | 3 | 0 | 0 | 0 | 154.15 |
| PSO | 2.29 | 43.35 | 14 | 186.17 | 3 | 0 | 0 | 0 | 154.15 |
| IMP | 3.95 | 52.59 | 20 | 270.28 | 4 | 0 | 0 | 3 | 240.47 |
| Phytochemicals | GPCR ligand | Ion channel modulator | Kinase inhibitor | Nuclear receptor ligand | Protease inhibitor | Enzyme inhibitor | |||
| XAN | −0.70 | −0.16 | −0.82 | −0.75 | −0.94 | −0.14 | |||
| BER | −0.65 | −0.07 | −0.98 | −1.14 | −0.98 | −0.27 | |||
| ANG | −0.87 | −0.48 | −0.88 | −0.93 | −1.15 | −0.28 | |||
| PSO | −0.89 | −0.38 | −1.10 | −1.13 | −1.19 | −0.37 | |||
| IMP | −0.35 | 0.02 | −0.73 | −0.45 | −0.65 | −0.00 |
(b) Molinspiration bioactivity score of selected furanocoumarin compounds.