Table 3.
The results of the top 3 polyphenols bound to PLpro.
| Compound | Estimated binding energy (kcal/mol) | QPlogSa | RO5b | RO3c | Predicted IC50 (nM) |
|---|---|---|---|---|---|
| Kaempferol 3-O-sophoroside 7-O-glucoside | −87.97 | −1.440 | 3 | 2 | 253.25 |
| Cyanidin 3-O-sambubioside 5-O-glucoside | −87.33 | −1.618 | 3 | 2 | 253.25 |
| Malvidin 3-O-(6″-p-coumaroyl-glucoside) | −85.70 | −4.664 | 3 | 2 | 243.37 |
| *GRL-0617 | −60.75 | −4.952 | 0 | 0 | 483.16 |
| **Luteolin | −43.53 | −3.067 | 0 | 0 | 253.25 |
| ***VIR251 | −64.40 | −0.066 | 2 | 2 | 261.62 |
*a known prodrug of PLpro identified in our previous study [10].
**the best-scored potential drug identified by the previous study [20].
*** a peptide inhibitor in the structure of 6WX4 [75].
a. QPlogS is predicted aqueous solubility. The recommended range is −6.5 ∼ 0.5.
b. RO5: number of violations of Lipinski’s rule of five [38]. The recommended range: maximum is 4.
c. RO3: Number of violations of Jorgensen’s rule of three [39]. The recommended range: maximum is 3.