Table 2.
Binding affinity, conventional hydrogen bonds and interacting residues of the main Artemisia campestris docked compounds into the SARS-CoV-2 Mpro (6LU7).
| Compound Name | Binding Affinity (kcal/mol) | Intermolecular Interactions | ||
|---|---|---|---|---|
| Conventional Hydrogen Bonds | Interacting Residues in the Pocket Region of SARS-CoV-2 Mpro |
Closest Residue (Distance, Å) | ||
| Artemisinin | −7.2 | 3 | Thr26, Ser144, Cys145 | Ser144 (2.436) |
| Acetate of dihydroartemisinin | −8.1 | 2 | His41, Tyr54, Gln189 | Tyr54 (2.743) |
| Artemisinic Aldehyde | −5.2 | 2 | Ser144, Cys145 | Cys145 (2.374) |
| Deoxyartemisinin | −6.5 | 2 | Thr26, Gly143 | Thr26 (2.206) |
| Dihydroartemisinin | −6.6 | 3 | His41, Leu141, Gly143, Cys145 | Gly143 (1.980) |
| Chloroquine (Reference) | −5.3 | 3 | Leu27, His41, Leu141, Ser144, Cys145, Met165, Glu166 | (2.815) |
Bold amino acids: interacting with the correspondent compound via conventional H-bonds. Underlined amino acids: same interacting residues as for the reference compound.