Table 3 Molecular docking distribution of the score fitting the optimized heterocyclic with Mpro enzyme (PDB: 6WTT)
Compound | Total Binding Energy (kcal/mol) | H-Bond Energy (kcal/mol) | VDW Energy (kcal/mol) | Molecule-Solvent Accessibility (kcal/mol) |
|---|---|---|---|---|
L1 | − 73.623 | − 4.109 | − 69.513 | 3310.40 |
L2 | − 98.210 | − 92.210 | − 6.00 | 2747.13 |
L3 | − 98.678 | − 85.678 | − 3.212 | 3066.04 |
L4 | − 91.403 | − 82.590 | − 8.813 | 2760.89 |
L5 | − 98.993 | − 75.108 | − 23.885 | 2722.45 |