Table 4.
Docking mode of the common active ingredients of Yangyinjiedu (YYJD), Dayuanxiaodu (DYXX) and Chaihuqingzao (CHQZ) with SARS-CoV-2 3CLpro. The oral bioavailability (OB) and drug-like (DL) index were retrieved from TCMSP database (http://tcmspw.com/tcmsp.php).
| Compound | Formula | MW (g/mol) | OB (%) | DL index | 3CLpro (kcal/mol) |
|---|---|---|---|---|---|
| Epigallocatechin-3-gallate | C22H18O11 | 458.40 | 55.09 | 0.77 | −7.9 |
| Kaempferol | C15H10O6 | 286.24 | 41.88 | 0.24 | −7.8 |
| Quercetin | C15H10O7 | 302.24 | 46.43 | 0.28 | −7.4 |
| Luteolin | C15H10O6 | 286.24 | 36.16 | 0.25 | −7.4 |
| Isorhamnetin | C16H12O7 | 316.26 | 49.6 | 0.31 | −7.1 |
| Naringenin | C15H12O5 | 272.25 | 59.29 | 0.21 | −7.1 |
| Wogonin | C16H12O5 | 284.26 | 30.68 | 0.23 | −7.0 |