Research Article
In Silico Study of Coumarins: Wedelolactone as a Potential Inhibitor of the Spike Protein of the SARS-CoV-2 Variants
Table 4
ADMET analysis of the selected coumarins and reference ligands.
| S. No. | Compounds | Absorption | Distribution | Metabolism | Excretion | Toxicity | HIA | P-gp I substrate/inhibitor | BBB | CYP3A4 substrate/inhibitor | Total clearance | Ames toxicity | Hepato toxicity | LD50 (oral rat acute toxicity) |
| 1 | Inophyllum C | 100 | No/yes | −0.45 | Yes/yes | 0.59 | No | Yes | 3.08 | 2 | (+)-Rutamarin | 97.86 | No/yes | −0.27 | Yes/yes | 0.91 | No | No | 2.58 | 3 | Cordatolide A | 97.19 | No/no | −0.13 | Yes/no | 0.57 | Yes | No | 2.92 | 4 | Soulattrolide | 97.64 | Yes/yes | 0.04 | Yes/no | 0.53 | No | Yes | 3.18 | 5 | Wedelolactone | 93.75 | Yes/no | −1.35 | Yes/no | 0.56 | No | No | 2.41 | 6 | Inophyllum A | 97.64 | Yes/yes | 0.04 | Yes/no | 0.53 | No | Yes | 3.18 | 7 | Inophyllum E | 100 | No/yes | −0.45 | Yes/yes | 0.59 | No | Yes | 3.08 | 8 | (+)-Calanolide C | 94.94 | Yes/yes | −0.32 | Yes/yes | 0.51 | No | No | 2.53 | 9 | Inophyllum B | 97.64 | Yes/yes | 0.04 | Yes/no | 0.53 | No | Yes | 3.18 | 10 | Inophyllum D | 97.64 | Yes/yes | 0.04 | Yes/no | 0.53 | No | Yes | 3.18 | 11 | Molnupiravir | 53.46 | No/no | −1.06 | No/yes | 0.20 | No | Yes | 2.16 | 12 | Ceftazidime | 16.74 | Yes/no | −1.32 | No/no | 0.23 | No | Yes | 2.13 |
|
|
Note. HIA is expressed as %, BBB as a ratio (logBB), total clearance (log ml/min/kg), and LD50 (mol/kg).
|