Table 6.
Predicted binding energies (ΔG = kcal/mol) of werneria chromene and dihydroxyacidissiminol with various SARS-CoV-2 and human target proteins.
| Phytochemical | Spike Protein RBD Bound with ACE2 PDB: 6LZG |
Cathepsin L PDB: 3HHA |
Nsp13 Helicase PDB: 6ZSL |
Mpro PDB: 6LU7 |
Spike Protein RBD PDB: 6M0J * |
|---|---|---|---|---|---|
| Dihydroxyacidissiminol | −5.8 | −8.1 | −7.6 | −7.0 | −7.5 |
| Werneria chromene | −6.6 | −6.4 | −6.4 | −5.9 | −6.0 |
* 6M0J is also spike protein RBD bound with ACE2, but unlike 6LZG, ACE2 was removed from spike protein RBD and molecular docking studies conducted with spike protein RBD only.