Table 2.

Ligand-protease ΔG_binding in kcal/mol.

	Cadambine	Proanthocyanidin B2	Speciophylline
Monomer B	−51.92 ± 6.03	−21.20 ± 6.22	−33.49 ± 4.88
Monomer A	−32.25 ± 5.84	−15.25 ± 7.31	−33.34 ± 6.15

The average obtained from 250 frames for each MD trajectory (one per nanosecond) using the MM-GBSA method in AmberTools18. The following parameters were used: igb = 2, saltcon = 0.100.