Table 4.

The ensemble-averaged prime binding free energies (kcal/mol) of docked complexes during 100 ns MD simulation.

Lead Compounds complexed with M^pro	ΔG Bind^a (kcal/mol)	ΔG Coulomb^b (kcal/mol)	ΔG Bind vdW^c (kcal/mol)	ΔG Solv GB^d (kcal/mol)	Complex Energy^e (kcal/mol)
Mitoxantrone	−171.316 ± 7.035	81.802 ± 10.088	76.694 ± 2.814	94.726 ± 12.234	−15350.07 ± 67.527
Leucovorin	−168.920 ± 10.166	89.722 ± 5.802	74.912 ± 4.443	99.93 ± 7.911	−15330.41 ± 68.109
Birinapant	−161.870 ± 3.643	64.414 ± 7.948	76.162 ± 1.685	75.768 ± 4.678	−15351.44 ± 45.620
Dynasore	−159.376 ± 3.348	51.428 ± 7.928	77.474 ± 2.219	55.082 ± 4.948	−15407.90 ± 63.901

^{^a}

MM/GBSA binding free energy.

^{^b}

Coulomb Coulomb energy.

^{^c}

Van der Waals energy.

^{^d}

GB Generalized Born electrostatic solvation energy.

^{^e}

Energy of protein-ligand complex.