Table 3.
Binding energy scores and interaction profile of the phytochemicals of Clerodendrum spp. with SARS-CoV-2 RdRp.
| Ligands | Binding energy scores (kcal/mol) | Interacting residues |
|---|---|---|
| SARS-CoV-2 RdRp (7BV2) | ||
| Taraxerol | −7.4 ± 0.02 | Lys545, Arg555 |
| Friedelin | −7.1 ± 0.01 | Asp623 |
| Stigmasterol | −7.0 ± 0.03 | Lys545, Arg555, Thr687, Ala688 |
| Remdesivir (Drug) | −6.3 ± 0.01 | Asp623, Lys551#, Arg553# |
| Favipiravir (Drug) | −3.6 ± 0.01 | Arg553, Arg555, Ser682 |
Hydrophobic interactions are marked in italics, hydrogen bonds are highlighted in bold and salt bridges are displayed with #.