Table 6.
Papain-like proteinase (PLpro) Hits.
| Dock ID | Compound name | Normal target | Glide Energy | DockScore | LipophilicEvdW | HBond | Electro | ExposPenal | RotPenal |
|---|---|---|---|---|---|---|---|---|---|
| A | Troxerutin | Not known | −73.57 | −13.5 | −1.62 | −2 | −7.17 | 0.19 | 0.09 |
| B | 4-O-(4,6-Dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-Beta-D-lyxo-hexopyranosyl)-alpha-D-erythro-hexopyranose | Pancreatic alpha-amylase (DB03495) | −61.8 | −13.79 | −1.53 | −2 | −5.92 | 0.05 | 0.11 |
| C | 4,6-Dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-lyxo-hexopyranosyl-(1->4)-alpha-D-threo-hexopyranosyl-(1->6)-alpha-L-threo-hexopyranose | Pancreatic alpha-amylase (DB02889) | −75.87 | −13.3 | −1.72 | −2 | −5.36 | 0.25 | 0.11 |
| D | Hyaluronic acid | Supplement | −64.36 | −13.24 | −2.04 | −2 | −5.21 | 0.4 | 0.11 |
| E | Monoxerutin | Not known | −64.68 | −14.6 | −13.92 | −2 | −6.56 | 0.02 | 0.11 |
| F | Anastrozole | Non-steroidal aromatase inhibitor (AI) | −61.81 | −14.48 | −12.65 | −2 | −2 | 0.19 | 0.06 |