Research Article
Comprehensive In Silico Screening of the Antiviral Potentialities of a New Humulene Glucoside from Asteriscus hierochunticus against SARS-CoV-2
Table 3
The docking binding free energies of compound (1) and the cocrystallized ligands against SARS-CoV-2 target proteins.
| | Comp. | COVID-19 main protease | NSP10 | RNA-dependent RNA polymerase | SARS-CoV-2 helicase |
| | Humulene-glucoside (1) | −21.65 | −20.05 | −28.93 | −21.73 | | Cocrystallized ligand (PRD_002214) | −23.75 | — | — | — | | Cocrystallized ligand (SAM) | — | −17.65 | — | — | | Cocrystallized ligand (F86) | — | — | −23.57 | — | | Cocrystallized ligand (VXG) | — | — | — | −15.30 |
|
|
