Table 1.
The binding affinities and detailed interaction studies of lead compounds from B. variegata with SARS-CoV-2 Mpro.
| Compound | Binding Affinity (kcal/mol) | Interacting Amino Acid | Type of Intermolecular Bond |
Bond Distance (Å) |
|---|---|---|---|---|
| 2,5 Dimethyl 1-H-Pyrrole | −5.719 | His41 | Pi-Pi Stacking | 4.05 |
| His164 | Hydrogen bond | 1.86 | ||
| 2,3 diphenyl cyclopropyl methyl phenyl sulphoxide | −5.690 | Gln189 | Hydrogen bond | 2.05 |
| His164 | Hydrogen bond | 2.65 | ||
| His164 | Aromatic HB | 2.21 | ||
| His41 | Pi-Pi Stacking | 4.09 | ||
| Glu189 | Aromatic HB | 2.69 | ||
| Benzonitrile-m Phenethyl | −5.580 | His41 | Pi-Pi Stacking | 5.03 |
| His163 | Hydrogen bond | 2.00 | ||
| N3 | −5.444 | Glu189 | Hydrogen Bond | 2.04 |
| Glu189 | Hydrogen Bond | 2.93 | ||
| Phe140 | Hydrogen Bond | 1.70 |